Discussion:
Finished the reading of all the BMRB model-free data - necessary corrections to the database entries.
(too old to reply)
Edward d'Auvergne
2011-02-16 08:55:03 UTC
Permalink
Hi Eldon,

I have now completed the reading in of all the BMRB model-free data.
This required quite a number of changes to the BMRB entires.
Disclaimer, the changes I have made are not necessarily the correct
ones, especially where residue names or numbers are inconsistent. I
will send this in 2 parts, as I have used v3.x files from
http://www.bmrb.wisc.edu/ftp/pub/bmrb/entry_lists/nmr-star3.1 where
possible, and the v2.1 files when no v3.x version exists. At the very
end is a diff of all the v3.x files. I'll send the v2.1 diff in a
second message. As you make changes to the database entries, I will
be able to use relax to confirm that all problems have been solved. I
have blacklisted a number of entries due to weirdness:

blacklist = blacklist + ['bmr15144.str'] # Strange side chain data
- T1 and T2 relaxation data is weird.
blacklist = blacklist + ['bmr4970.str'] # Multiple conditions but
all with the same condition label.
blacklist = blacklist + ['bmr16925.str', 'bmr16931.str',
'bmr16933.str'] # Rubbish tau_e values from relxn2.2!

Note that the pystarlib reading problem
(https://mail.gna.org/public/relax-devel/2011-02/msg00013.html) has
not been fixed and is not part of bmrblib
(http://gna.org/projects/bmrblib/). If Jurgen or anyone else at the
BMRB is unable to fix this problem in pystarlib, then we have to
consider our options. To make this message a complete reference,
links to old posts and the BMRB task are given below. These are the
first messages in the thread, the follow on posts are found at the
bottom of each link. The first is identifying problems in the
_S2_parameter or _Order_parameter saveframes, the follow on messages
at the end describe even more problems. These messages describe most
of the problems is complete detail:

https://mail.gna.org/public/relax-devel/2011-02/msg00013.html
(Message-id: <AANLkTi=1W63LNCCgMuLnyF86iQFVvQq-1kTTR9PyEssg-ZnafU5CLbGK8rHFcjEY/***@public.gmane.org>).


The missing data from the bmr6838.str data file is:

https://mail.gna.org/public/relax-devel/2011-02/msg00004.html
(Message-id: <AANLkTik_MBiFXzM2kuL-Dhgci-4CFB8FPtSV6D147RXs-ZnafU5CLbGK8rHFcjEY/***@public.gmane.org>).


The missing Order_parameter Rex frequency identification tag:

https://mail.gna.org/public/relax-devel/2011-02/msg00037.html
(Message-id: <AANLkTim-xo4+y_CCCS2-Fc-xZswXmmr98_stdHPjKXbM-JsoAwUIsXosN+***@public.gmane.org>).


The problems with current BMRB deposition of model-free data are:

https://mail.gna.org/public/relax-devel/2011-01/msg00002.html
(Message-id: <AANLkTinkhYV3DBzCfedhmAigCG4WA5titt+-d8P9ZhLx-ZnafU5CLbGK8rHFcjEY/***@public.gmane.org>).


The BMRB-relax integration task is at:

http://gna.org/task/?6438


The original BMRB-relax integration post from August 2008 following on
from the 50th ENC is:

https://mail.gna.org/public/relax-devel/2008-07/msg00020.html
(Message-id: <7f080ed10807060542q533b23a9v40a5de17e12dbdd2-ZnafU5CLbGK8rHFcjEY/***@public.gmane.org>).


Paper writing is now in progress, but due to competing projects, I
cannot guarantee a completion date. I will probably release a version
of relax with BMRB support prior to this paper being published.
Support for exporting the NMR-STAR file for BMRB deposition will soon
also be added to the GUI. It will be interesting to watch the fixing
of the old BMRB enties - without these fixes the automatic reading of
entries for data mining is not possible. Also interesting will be
when the new v3.x entries will be available from the BMRB website
(http://www.bmrb.wisc.edu/).

Cheers,

Edward


P. S. Here is the v3.x diff:

diff -urd ./bmr15097.str ../bmr3.1_files/bmr15097.str
--- ./bmr15097.str 2011-02-02 14:56:03.000000000 +0100
+++ ../bmr3.1_files/bmr15097.str 2011-02-14 17:42:53.000000000 +0100
@@ -837,10 +837,7 @@
_Entity_experimental_src.Entity_experimental_src_list_ID

1 1 $D6-HP . 'recombinant technology' 'Escherichia coli' . . .
. . BL21(DE3) . . . . . . . . . . . . . . . pD6-HP . . .
-;
-The construct was cloned from full-length chicken villin cDNA (a gift
of Dr. Paul Matsudaira,
-Whitehead Institute/M.I.T.) into the pET-24a vector (Novagen) using
standard protocols.
-; . . 15097 1
+. . . 15097 1

stop_

@@ -971,10 +968,7 @@
_Vendor.Software_ID

'J. Patrick Loria' .
-;
-http://xbeams.chem.yale.edu/~loria/
-patrick.loria-ZnafU5CLbGK8rHFcjEY/***@public.gmane.org
-; 15097 1
+. 15097 1

stop_

@@ -3005,150 +2999,150 @@
_Heteronucl_NOE.Entry_ID
_Heteronucl_NOE.Heteronucl_NOE_list_ID

- 1 . 1 1 6 6 CYS H H . . 1 1 6 6 CYS N N .
0.898734177215 0.0632911392406 . . . . . . . . . . 15097 1
- 2 . 1 1 7 7 SER H H . . 1 1 7 7 SER N N .
0.933808251707 0.0296823983378 . . . . . . . . . . 15097 1
- 3 . 1 1 8 8 ASN H H . . 1 1 8 8 ASN N N .
0.951848249027 0.0486381322958 . . . . . . . . . . 15097 1
- 4 . 1 1 9 9 LYS H H . . 1 1 9 9 LYS N N .
0.844080846968 0.0481231953802 . . . . . . . . . . 15097 1
- 5 . 1 1 10 10 THR H H . . 1 1 10 10 THR N N .
0.856840321898 0.0423549343498 . . . . . . . . . . 15097 1
- 6 . 1 1 11 11 GLY H H . . 1 1 11 11 GLY N N .
0.794134078212 0.0279329608938 . . . . . . . . . . 15097 1
- 7 . 1 1 12 12 ARG H H . . 1 1 12 12 ARG N N .
0.822930618805 0.026788106081 . . . . . . . . . . 15097 1
- 8 . 1 1 13 13 PHE H H . . 1 1 13 13 PHE N N .
0.885426214482 0.0458295142072 . . . . . . . . . . 15097 1
- 9 . 1 1 14 14 LEU H H . . 1 1 14 14 LEU N N .
0.986161986162 0.0407000407 . . . . . . . . . . 15097 1
- 10 . 1 1 15 15 ALA H H . . 1 1 15 15 ALA N N .
0.751975912683 0.0376364320662 . . . . . . . . . . 15097 1
- 11 . 1 1 16 16 THR H H . . 1 1 16 16 THR N N .
0.81708652793 0.0547645125958 . . . . . . . . . . 15097 1
- 12 . 1 1 17 17 GLU H H . . 1 1 17 17 GLU N N .
0.851604278075 0.0445632798574 . . . . . . . . . . 15097 1
- 13 . 1 1 19 19 VAL H H . . 1 1 19 19 VAL N N .
0.834882058613 0.035739814153 . . . . . . . . . . 15097 1
- 14 . 1 1 20 20 ASP H H . . 1 1 20 20 ASP N N .
0.712888132709 0.0425350914504 . . . . . . . . . . 15097 1
- 15 . 1 1 21 21 PHE H H . . 1 1 21 21 PHE N N .
0.904229290458 0.0349528137016 . . . . . . . . . . 15097 1
- 16 . 1 1 22 22 THR H H . . 1 1 22 22 THR N N .
0.847890088322 0.0490677134446 . . . . . . . . . . 15097 1
- 17 . 1 1 23 23 GLN H H . . 1 1 23 23 GLN N N .
0.918225315355 0.0434971726838 . . . . . . . . . . 15097 1
- 18 . 1 1 24 24 ASP H H . . 1 1 24 24 ASP N N .
0.817943489659 0.0291290416546 . . . . . . . . . . 15097 1
- 19 . 1 1 25 25 ASP H H . . 1 1 25 25 ASP N N .
0.863907400912 0.035075412136 . . . . . . . . . . 15097 1
- 20 . 1 1 26 26 LEU H H . . 1 1 26 26 LEU N N .
0.911463187325 0.031065548307 . . . . . . . . . . 15097 1
- 21 . 1 1 27 27 ASP H H . . 1 1 27 27 ASP N N .
0.736282194849 0.0559910414334 . . . . . . . . . . 15097 1
- 22 . 1 1 28 28 GLU H H . . 1 1 28 28 GLU N N .
0.940217391304 0.0452898550724 . . . . . . . . . . 15097 1
- 23 . 1 1 29 29 ASN H H . . 1 1 29 29 ASN N N .
0.876523412444 0.0320718409236 . . . . . . . . . . 15097 1
- 24 . 1 1 30 30 ASP H H . . 1 1 30 30 ASP N N .
0.971114167813 0.0343878954608 . . . . . . . . . . 15097 1
- 25 . 1 1 31 31 VAL H H . . 1 1 31 31 VAL N N .
0.90585618977 0.0370644922164 . . . . . . . . . . 15097 1
- 26 . 1 1 32 32 TYR H H . . 1 1 32 32 TYR N N .
0.824352694192 0.034989503149 . . . . . . . . . . 15097 1
- 27 . 1 1 33 33 LEU H H . . 1 1 33 33 LEU N N .
0.785614849188 0.046403712297 . . . . . . . . . . 15097 1
- 28 . 1 1 34 34 LEU H H . . 1 1 34 34 LEU N N .
0.820923306031 0.0372300819062 . . . . . . . . . . 15097 1
- 29 . 1 1 35 35 ASP H H . . 1 1 35 35 ASP N N .
0.876923076923 0.0496277915632 . . . . . . . . . . 15097 1
- 30 . 1 1 36 36 THR H H . . 1 1 36 36 THR N N .
0.833251593919 0.0490436488474 . . . . . . . . . . 15097 1
- 31 . 1 1 37 37 TRP H H . . 1 1 37 37 TRP N N .
0.810990052108 0.0473709142586 . . . . . . . . . . 15097 1
- 32 . 1 1 38 38 ASP H H . . 1 1 38 38 ASP N N .
0.935546875 0.0325520833334 . . . . . . . . . . 15097 1
- 33 . 1 1 39 39 GLN H H . . 1 1 39 39 GLN N N .
0.898985130989 0.0236016049092 . . . . . . . . . . 15097 1
- 34 . 1 1 41 41 PHE H H . . 1 1 41 41 PHE N N .
0.86575562701 0.040192926045 . . . . . . . . . . 15097 1
- 35 . 1 1 42 42 PHE H H . . 1 1 42 42 PHE N N .
0.852706672262 0.0419639110366 . . . . . . . . . . 15097 1
- 36 . 1 1 43 43 TRP H H . . 1 1 43 43 TRP N N .
0.945330296128 0.0379650721336 . . . . . . . . . . 15097 1
- 37 . 1 1 44 44 ILE H H . . 1 1 44 44 ILE N N .
0.892608089261 0.0348675034868 . . . . . . . . . . 15097 1
- 38 . 1 1 46 46 LYS H H . . 1 1 46 46 LYS N N .
0.755601659751 0.0414937759336 . . . . . . . . . . 15097 1
- 39 . 1 1 47 47 GLY H H . . 1 1 47 47 GLY N N .
0.888065233506 0.0370644922164 . . . . . . . . . . 15097 1
- 40 . 1 1 48 48 ALA H H . . 1 1 48 48 ALA N N .
0.66674578685 0.0237360550676 . . . . . . . . . . 15097 1
- 41 . 1 1 50 50 GLU H H . . 1 1 50 50 GLU N N .
0.780853517878 0.0576701268742 . . . . . . . . . . 15097 1
- 42 . 1 1 52 52 GLU H H . . 1 1 52 52 GLU N N .
0.781818181818 0.0318979266348 . . . . . . . . . . 15097 1
- 43 . 1 1 53 53 LYS H H . . 1 1 53 53 LYS N N .
0.809667673716 0.0302114803626 . . . . . . . . . . 15097 1
- 44 . 1 1 54 54 GLU H H . . 1 1 54 54 GLU N N .
0.943440923897 0.0296120817294 . . . . . . . . . . 15097 1
- 45 . 1 1 55 55 ALA H H . . 1 1 55 55 ALA N N .
0.753892215569 0.0299401197604 . . . . . . . . . . 15097 1
- 46 . 1 1 56 56 ALA H H . . 1 1 56 56 ALA N N .
1.0602060528 0.032195750161 . . . . . . . . . . 15097 1
- 47 . 1 1 57 57 ALA H H . . 1 1 57 57 ALA N N .
0.812428734322 0.0285062713798 . . . . . . . . . . 15097 1
- 48 . 1 1 58 58 GLU H H . . 1 1 58 58 GLU N N .
0.78097475044 0.029359953024 . . . . . . . . . . 15097 1
- 49 . 1 1 59 59 THR H H . . 1 1 59 59 THR N N .
0.88632196553 0.0366703337 . . . . . . . . . . 15097 1
- 50 . 1 1 64 64 LEU H H . . 1 1 64 64 LEU N N .
0.817858553931 0.0395100750692 . . . . . . . . . . 15097 1
- 51 . 1 1 65 65 ARG H H . . 1 1 65 65 ARG N N .
0.926068540624 0.0385059684252 . . . . . . . . . . 15097 1
- 52 . 1 1 66 66 SER H H . . 1 1 66 66 SER N N .
0.868541033435 0.0379939209726 . . . . . . . . . . 15097 1
- 53 . 1 1 67 67 HIS H H . . 1 1 67 67 HIS N N .
0.703571428571 0.0510204081632 . . . . . . . . . . 15097 1
- 54 . 1 1 74 74 ASP H H . . 1 1 74 74 ASP N N .
0.782584269663 0.0561797752808 . . . . . . . . . . 15097 1
- 55 . 1 1 75 75 THR H H . . 1 1 75 75 THR N N .
0.830117290957 0.0378357926598 . . . . . . . . . . 15097 1
- 56 . 1 1 78 78 ILE H H . . 1 1 78 78 ILE N N .
0.909138655462 0.0525210084034 . . . . . . . . . . 15097 1
- 57 . 1 1 79 79 VAL H H . . 1 1 79 79 VAL N N .
0.784376104631 0.0353481795688 . . . . . . . . . . 15097 1
- 58 . 1 1 80 80 VAL H H . . 1 1 80 80 VAL N N .
0.800984817398 0.0410340582684 . . . . . . . . . . 15097 1
- 59 . 1 1 81 81 LYS H H . . 1 1 81 81 LYS N N .
0.921518987342 0.0316455696202 . . . . . . . . . . 15097 1
- 60 . 1 1 82 82 GLN H H . . 1 1 82 82 GLN N N .
0.863055181696 0.0336473755048 . . . . . . . . . . 15097 1
- 61 . 1 1 83 83 GLY H H . . 1 1 83 83 GLY N N .
0.96257915947 0.0575705238918 . . . . . . . . . . 15097 1
- 62 . 1 1 84 84 PHE H H . . 1 1 84 84 PHE N N .
0.398576512456 0.35587188612 . . . . . . . . . . 15097 1
- 63 . 1 1 88 88 THR H H . . 1 1 88 88 THR N N .
0.90248075278 0.0855431993156 . . . . . . . . . . 15097 1
- 64 . 1 1 89 89 PHE H H . . 1 1 89 89 PHE N N .
0.86217835742 0.0352485019386 . . . . . . . . . . 15097 1
- 65 . 1 1 90 90 THR H H . . 1 1 90 90 THR N N .
0.829449510301 0.033772374198 . . . . . . . . . . 15097 1
- 66 . 1 1 91 91 GLY H H . . 1 1 91 91 GLY N N .
0.945008008542 0.0266951414842 . . . . . . . . . . 15097 1
- 67 . 1 1 92 92 TRP H H . . 1 1 92 92 TRP N N .
0.910539215686 0.030637254902 . . . . . . . . . . 15097 1
- 68 . 1 1 93 93 PHE H H . . 1 1 93 93 PHE N N .
0.842515303283 0.0278241513634 . . . . . . . . . . 15097 1
- 69 . 1 1 94 94 MET H H . . 1 1 94 94 MET N N .
0.631194775259 0.0384172109104 . . . . . . . . . . 15097 1
- 70 . 1 1 95 95 ALA H H . . 1 1 95 95 ALA N N .
0.66524419156 0.0237079184448 . . . . . . . . . . 15097 1
- 71 . 1 1 97 97 ASP H H . . 1 1 97 97 ASP N N .
0.770566727605 0.0457038391224 . . . . . . . . . . 15097 1
- 72 . 1 1 99 99 LEU H H . . 1 1 99 99 LEU N N .
0.849639249639 0.02886002886 . . . . . . . . . . 15097 1
- 73 . 1 1 100 100 CYS H H . . 1 1 100 100 CYS N N .
0.912039093736 0.0444247001332 . . . . . . . . . . 15097 1
- 74 . 1 1 101 101 TRP H H . . 1 1 101 101 TRP N N .
0.877494838266 0.034411562285 . . . . . . . . . . 15097 1
- 75 . 1 1 102 102 SER H H . . 1 1 102 102 SER N N .
0.730340463995 0.0301295570956 . . . . . . . . . . 15097 1
- 76 . 1 1 105 105 LYS H H . . 1 1 105 105 LYS N N .
0.499308437068 0.027662517289 . . . . . . . . . . 15097 1
- 77 . 1 1 106 106 SER H H . . 1 1 106 106 SER N N .
0.71725440806 0.0629722921914 . . . . . . . . . . 15097 1
- 78 . 1 1 109 109 GLU H H . . 1 1 109 109 GLU N N .
0.239439853076 0.0229568411386 . . . . . . . . . . 15097 1
- 79 . 1 1 110 110 LEU H H . . 1 1 110 110 LEU N N .
0.567287346593 0.0211595429538 . . . . . . . . . . 15097 1
- 80 . 1 1 112 112 ALA H H . . 1 1 112 112 ALA N N .
0.823433685924 0.0406834825062 . . . . . . . . . . 15097 1
- 81 . 1 1 113 113 GLU H H . . 1 1 113 113 GLU N N .
0.0645514223195 0.027352297593 . . . . . . . . . . 15097 1
- 82 . 1 1 117 117 ASN H H . . 1 1 117 117 ASN N N .
0.632762074338 0.0222568439796 . . . . . . . . . . 15097 1
- 83 . 1 1 118 118 ALA H H . . 1 1 118 118 ALA N N .
-0.480257856567 0.0805801772764 . . . . . . . . . . 15097 1
- 84 . 1 1 119 119 SER H H . . 1 1 119 119 SER N N .
-0.0390544707091 0.1027749229188 . . . . . . . . . . 15097 1
- 85 . 1 1 120 120 ILE H H . . 1 1 120 120 ILE N N .
0.553968625615 0.0234137204402 . . . . . . . . . . 15097 1
- 86 . 1 1 121 121 GLY H H . . 1 1 121 121 GLY N N .
0.381578947368 0.1315789473684 . . . . . . . . . . 15097 1
- 87 . 1 1 125 125 SER H H . . 1 1 125 125 SER N N .
0.478589420655 0.251889168766 . . . . . . . . . . 15097 1
- 88 . 1 1 126 126 GLY H H . . 1 1 126 126 GLY N N .
-0.266393442623 0.409836065574 . . . . . . . . . . 15097 1
- 89 . 1 1 128 128 THR H H . . 1 1 128 128 THR N N .
0.122549019608 0.245098039216 . . . . . . . . . . 15097 1
- 90 . 1 1 132 132 GLU H H . . 1 1 132 132 GLU N N .
0.401960784314 0.1225490196078 . . . . . . . . . . 15097 1
- 91 . 1 1 134 134 PHE H H . . 1 1 134 134 PHE N N .
0.485819975339 0.1233045622688 . . . . . . . . . . 15097 1
- 92 . 1 1 136 136 ALA H H . . 1 1 136 136 ALA N N .
0.393700787402 0.262467191602 . . . . . . . . . . 15097 1
- 93 . 1 1 137 137 THR H H . . 1 1 137 137 THR N N .
0.332627118644 0.21186440678 . . . . . . . . . . 15097 1
- 94 . 1 1 138 138 THR H H . . 1 1 138 138 THR N N .
0.359420289855 0.289855072464 . . . . . . . . . . 15097 1
- 95 . 1 1 143 143 THR H H . . 1 1 143 143 THR N N .
0.25792218211 0.0200561572402 . . . . . . . . . . 15097 1
- 96 . 1 1 144 144 LYS H H . . 1 1 144 144 LYS N N .
0.428160092139 0.0287935502448 . . . . . . . . . . 15097 1
- 97 . 1 1 145 145 LEU H H . . 1 1 145 145 LEU N N .
0.391385450229 0.0169577751399 . . . . . . . . . . 15097 1
- 98 . 1 1 146 146 GLU H H . . 1 1 146 146 GLU N N .
0.553413654618 0.0803212851406 . . . . . . . . . . 15097 1
- 99 . 1 1 148 148 PHE H H . . 1 1 148 148 PHE N N .
0.366024518389 0.1751313485114 . . . . . . . . . . 15097 1
- 100 . 1 1 150 150 LEU H H . . 1 1 150 150 LEU N N .
0.918175235337 0.0241370987208 . . . . . . . . . . 15097 1
- 101 . 1 1 151 151 ASP H H . . 1 1 151 151 ASP N N .
0.5317970308 0.0221582096166 . . . . . . . . . . 15097 1
- 102 . 1 1 152 152 VAL H H . . 1 1 152 152 VAL N N .
0.995839524517 0.0297176820208 . . . . . . . . . . 15097 1
- 103 . 1 1 153 153 LEU H H . . 1 1 153 153 LEU N N .
0.873861566485 0.0455373406194 . . . . . . . . . . 15097 1
- 104 . 1 1 156 156 THR H H . . 1 1 156 156 THR N N .
0.573123620309 0.0275938189846 . . . . . . . . . . 15097 1
- 105 . 1 1 157 157 ALA H H . . 1 1 157 157 ALA N N .
0.550871080139 0.034843205575 . . . . . . . . . . 15097 1
- 106 . 1 1 158 158 ALA H H . . 1 1 158 158 ALA N N .
0.875223613596 0.0223613595706 . . . . . . . . . . 15097 1
- 107 . 1 1 159 159 GLU H H . . 1 1 159 159 GLU N N .
0.89424440034 0.0283527076836 . . . . . . . . . . 15097 1
- 108 . 1 1 160 160 ASP H H . . 1 1 160 160 ASP N N .
0.869665755728 0.0210216523018 . . . . . . . . . . 15097 1
- 109 . 1 1 161 161 LEU H H . . 1 1 161 161 LEU N N .
0.607894736842 0.023923444976 . . . . . . . . . . 15097 1
- 110 . 1 1 163 163 ARG H H . . 1 1 163 163 ARG N N .
0.672931602403 0.01937608990506 . . . . . . . . . . 15097 1
- 111 . 1 1 164 164 GLY H H . . 1 1 164 164 GLY N N .
0.782246879334 0.046232085067 . . . . . . . . . . 15097 1
- 112 . 1 1 165 165 VAL H H . . 1 1 165 165 VAL N N .
0.695320447609 0.0254323499492 . . . . . . . . . . 15097 1
- 113 . 1 1 166 166 ASP H H . . 1 1 166 166 ASP N N .
0.964959568733 0.0539083557952 . . . . . . . . . . 15097 1
- 114 . 1 1 168 168 SER H H . . 1 1 168 168 SER N N .
1.03354117394 0.0215007525264 . . . . . . . . . . 15097 1
- 115 . 1 1 169 169 ARG H H . . 1 1 169 169 ARG N N .
0.717280453258 0.028328611898 . . . . . . . . . . 15097 1
- 116 . 1 1 171 171 GLU H H . . 1 1 171 171 GLU N N .
0.883720930233 0.0596302921884 . . . . . . . . . . 15097 1
- 117 . 1 1 172 172 ASN H H . . 1 1 172 172 ASN N N .
0.757976653696 0.01945525291828 . . . . . . . . . . 15097 1
- 118 . 1 1 173 173 HIS H H . . 1 1 173 173 HIS N N .
0.803884711779 0.031328320802 . . . . . . . . . . 15097 1
- 119 . 1 1 174 174 LEU H H . . 1 1 174 174 LEU N N .
0.764380059651 0.04260758415 . . . . . . . . . . 15097 1
- 120 . 1 1 175 175 SER H H . . 1 1 175 175 SER N N .
0.824707846411 0.0238492725972 . . . . . . . . . . 15097 1
- 121 . 1 1 176 176 ASP H H . . 1 1 176 176 ASP N N .
0.878865979381 0.0429553264604 . . . . . . . . . . 15097 1
- 122 . 1 1 177 177 GLU H H . . 1 1 177 177 GLU N N .
0.997311311696 0.01920491645862 . . . . . . . . . . 15097 1
- 123 . 1 1 178 178 ASP H H . . 1 1 178 178 ASP N N .
0.816536118364 0.01740644038294 . . . . . . . . . . 15097 1
- 124 . 1 1 179 179 PHE H H . . 1 1 179 179 PHE N N .
0.757283390087 0.01891789632992 . . . . . . . . . . 15097 1
- 125 . 1 1 180 180 LYS H H . . 1 1 180 180 LYS N N .
0.661028416779 0.0169147496617 . . . . . . . . . . 15097 1
- 126 . 1 1 181 181 ALA H H . . 1 1 181 181 ALA N N .
1.11074626866 0.01492537313432 . . . . . . . . . . 15097 1
- 127 . 1 1 183 183 PHE H H . . 1 1 183 183 PHE N N .
0.899678821084 0.01889287738522 . . . . . . . . . . 15097 1
- 128 . 1 1 185 185 MET H H . . 1 1 185 185 MET N N .
1.07360552041 0.01437607820586 . . . . . . . . . . 15097 1
- 129 . 1 1 186 186 THR H H . . 1 1 186 186 THR N N .
0.657075945132 0.01672800267648 . . . . . . . . . . 15097 1
- 130 . 1 1 187 187 ARG H H . . 1 1 187 187 ARG N N .
0.780180558472 0.0209951711106 . . . . . . . . . . 15097 1
- 131 . 1 1 188 188 SER H H . . 1 1 188 188 SER N N .
0.847314691522 0.0443852640924 . . . . . . . . . . 15097 1
- 132 . 1 1 189 189 ALA H H . . 1 1 189 189 ALA N N .
0.996438640748 0.01483899688382 . . . . . . . . . . 15097 1
- 133 . 1 1 191 191 ALA H H . . 1 1 191 191 ALA N N .
0.82089326268 0.01514004542014 . . . . . . . . . . 15097 1
- 134 . 1 1 193 193 LEU H H . . 1 1 193 193 LEU N N .
0.695249477144 0.0149387511204 . . . . . . . . . . 15097 1
- 135 . 1 1 195 195 LEU H H . . 1 1 195 195 LEU N N .
0.882005899705 0.0737463126844 . . . . . . . . . . 15097 1
- 136 . 1 1 196 196 TRP H H . . 1 1 196 196 TRP N N .
0.708346506481 0.0158077774265 . . . . . . . . . . 15097 1
- 137 . 1 1 197 197 LYS H H . . 1 1 197 197 LYS N N .
0.672258520219 0.017658484902 . . . . . . . . . . 15097 1
- 138 . 1 1 198 198 GLN H H . . 1 1 198 198 GLN N N .
0.97775564409 0.01660026560424 . . . . . . . . . . 15097 1
- 139 . 1 1 200 200 ASN H H . . 1 1 200 200 ASN N N .
0.818154628383 0.0149543891132 . . . . . . . . . . 15097 1
- 140 . 1 1 202 202 LYS H H . . 1 1 202 202 LYS N N .
0.832174068129 0.01783484929552 . . . . . . . . . . 15097 1
- 141 . 1 1 203 203 LYS H H . . 1 1 203 203 LYS N N .
0.8885476086 0.021939447126 . . . . . . . . . . 15097 1
- 142 . 1 1 204 204 GLU H H . . 1 1 204 204 GLU N N .
0.94242132747 0.01374192661812 . . . . . . . . . . 15097 1
- 143 . 1 1 205 205 LYS H H . . 1 1 205 205 LYS N N .
0.862719583604 0.01626545217958 . . . . . . . . . . 15097 1
- 144 . 1 1 206 206 GLY H H . . 1 1 206 206 GLY N N .
0.750898818695 0.0171203561034 . . . . . . . . . . 15097 1
+ 1 . 1 1 6 6 CYS N N . . 1 1 6 6 CYS H H .
0.898734177215 0.0632911392406 . . . . . . . . . . 15097 1
+ 2 . 1 1 7 7 SER N N . . 1 1 7 7 SER H H .
0.933808251707 0.0296823983378 . . . . . . . . . . 15097 1
+ 3 . 1 1 8 8 ASN N N . . 1 1 8 8 ASN H H .
0.951848249027 0.0486381322958 . . . . . . . . . . 15097 1
+ 4 . 1 1 9 9 LYS N N . . 1 1 9 9 LYS H H .
0.844080846968 0.0481231953802 . . . . . . . . . . 15097 1
+ 5 . 1 1 10 10 THR N N . . 1 1 10 10 THR H H .
0.856840321898 0.0423549343498 . . . . . . . . . . 15097 1
+ 6 . 1 1 11 11 GLY N N . . 1 1 11 11 GLY H H .
0.794134078212 0.0279329608938 . . . . . . . . . . 15097 1
+ 7 . 1 1 12 12 ARG N N . . 1 1 12 12 ARG H H .
0.822930618805 0.026788106081 . . . . . . . . . . 15097 1
+ 8 . 1 1 13 13 PHE N N . . 1 1 13 13 PHE H H .
0.885426214482 0.0458295142072 . . . . . . . . . . 15097 1
+ 9 . 1 1 14 14 LEU N N . . 1 1 14 14 LEU H H .
0.986161986162 0.0407000407 . . . . . . . . . . 15097 1
+ 10 . 1 1 15 15 ALA N N . . 1 1 15 15 ALA H H .
0.751975912683 0.0376364320662 . . . . . . . . . . 15097 1
+ 11 . 1 1 16 16 THR N N . . 1 1 16 16 THR H H .
0.81708652793 0.0547645125958 . . . . . . . . . . 15097 1
+ 12 . 1 1 17 17 GLU N N . . 1 1 17 17 GLU H H .
0.851604278075 0.0445632798574 . . . . . . . . . . 15097 1
+ 13 . 1 1 19 19 VAL N N . . 1 1 19 19 VAL H H .
0.834882058613 0.035739814153 . . . . . . . . . . 15097 1
+ 14 . 1 1 20 20 ASP N N . . 1 1 20 20 ASP H H .
0.712888132709 0.0425350914504 . . . . . . . . . . 15097 1
+ 15 . 1 1 21 21 PHE N N . . 1 1 21 21 PHE H H .
0.904229290458 0.0349528137016 . . . . . . . . . . 15097 1
+ 16 . 1 1 22 22 THR N N . . 1 1 22 22 THR H H .
0.847890088322 0.0490677134446 . . . . . . . . . . 15097 1
+ 17 . 1 1 23 23 GLN N N . . 1 1 23 23 GLN H H .
0.918225315355 0.0434971726838 . . . . . . . . . . 15097 1
+ 18 . 1 1 24 24 ASP N N . . 1 1 24 24 ASP H H .
0.817943489659 0.0291290416546 . . . . . . . . . . 15097 1
+ 19 . 1 1 25 25 ASP N N . . 1 1 25 25 ASP H H .
0.863907400912 0.035075412136 . . . . . . . . . . 15097 1
+ 20 . 1 1 26 26 LEU N N . . 1 1 26 26 LEU H H .
0.911463187325 0.031065548307 . . . . . . . . . . 15097 1
+ 21 . 1 1 27 27 ASP N N . . 1 1 27 27 ASP H H .
0.736282194849 0.0559910414334 . . . . . . . . . . 15097 1
+ 22 . 1 1 28 28 GLU N N . . 1 1 28 28 GLU H H .
0.940217391304 0.0452898550724 . . . . . . . . . . 15097 1
+ 23 . 1 1 29 29 ASN N N . . 1 1 29 29 ASN H H .
0.876523412444 0.0320718409236 . . . . . . . . . . 15097 1
+ 24 . 1 1 30 30 ASP N N . . 1 1 30 30 ASP H H .
0.971114167813 0.0343878954608 . . . . . . . . . . 15097 1
+ 25 . 1 1 31 31 VAL N N . . 1 1 31 31 VAL H H .
0.90585618977 0.0370644922164 . . . . . . . . . . 15097 1
+ 26 . 1 1 32 32 TYR N N . . 1 1 32 32 TYR H H .
0.824352694192 0.034989503149 . . . . . . . . . . 15097 1
+ 27 . 1 1 33 33 LEU N N . . 1 1 33 33 LEU H H .
0.785614849188 0.046403712297 . . . . . . . . . . 15097 1
+ 28 . 1 1 34 34 LEU N N . . 1 1 34 34 LEU H H .
0.820923306031 0.0372300819062 . . . . . . . . . . 15097 1
+ 29 . 1 1 35 35 ASP N N . . 1 1 35 35 ASP H H .
0.876923076923 0.0496277915632 . . . . . . . . . . 15097 1
+ 30 . 1 1 36 36 THR N N . . 1 1 36 36 THR H H .
0.833251593919 0.0490436488474 . . . . . . . . . . 15097 1
+ 31 . 1 1 37 37 TRP N N . . 1 1 37 37 TRP H H .
0.810990052108 0.0473709142586 . . . . . . . . . . 15097 1
+ 32 . 1 1 38 38 ASP N N . . 1 1 38 38 ASP H H .
0.935546875 0.0325520833334 . . . . . . . . . . 15097 1
+ 33 . 1 1 39 39 GLN N N . . 1 1 39 39 GLN H H .
0.898985130989 0.0236016049092 . . . . . . . . . . 15097 1
+ 34 . 1 1 41 41 PHE N N . . 1 1 41 41 PHE H H .
0.86575562701 0.040192926045 . . . . . . . . . . 15097 1
+ 35 . 1 1 42 42 PHE N N . . 1 1 42 42 PHE H H .
0.852706672262 0.0419639110366 . . . . . . . . . . 15097 1
+ 36 . 1 1 43 43 TRP N N . . 1 1 43 43 TRP H H .
0.945330296128 0.0379650721336 . . . . . . . . . . 15097 1
+ 37 . 1 1 44 44 ILE N N . . 1 1 44 44 ILE H H .
0.892608089261 0.0348675034868 . . . . . . . . . . 15097 1
+ 38 . 1 1 46 46 LYS N N . . 1 1 46 46 LYS H H .
0.755601659751 0.0414937759336 . . . . . . . . . . 15097 1
+ 39 . 1 1 47 47 GLY N N . . 1 1 47 47 GLY H H .
0.888065233506 0.0370644922164 . . . . . . . . . . 15097 1
+ 40 . 1 1 48 48 ALA N N . . 1 1 48 48 ALA H H .
0.66674578685 0.0237360550676 . . . . . . . . . . 15097 1
+ 41 . 1 1 50 50 GLU N N . . 1 1 50 50 GLU H H .
0.780853517878 0.0576701268742 . . . . . . . . . . 15097 1
+ 42 . 1 1 52 52 GLU N N . . 1 1 52 52 GLU H H .
0.781818181818 0.0318979266348 . . . . . . . . . . 15097 1
+ 43 . 1 1 53 53 LYS N N . . 1 1 53 53 LYS H H .
0.809667673716 0.0302114803626 . . . . . . . . . . 15097 1
+ 44 . 1 1 54 54 GLU N N . . 1 1 54 54 GLU H H .
0.943440923897 0.0296120817294 . . . . . . . . . . 15097 1
+ 45 . 1 1 55 55 ALA N N . . 1 1 55 55 ALA H H .
0.753892215569 0.0299401197604 . . . . . . . . . . 15097 1
+ 46 . 1 1 56 56 ALA N N . . 1 1 56 56 ALA H H .
1.0602060528 0.032195750161 . . . . . . . . . . 15097 1
+ 47 . 1 1 57 57 ALA N N . . 1 1 57 57 ALA H H .
0.812428734322 0.0285062713798 . . . . . . . . . . 15097 1
+ 48 . 1 1 58 58 GLU N N . . 1 1 58 58 GLU H H .
0.78097475044 0.029359953024 . . . . . . . . . . 15097 1
+ 49 . 1 1 59 59 THR N N . . 1 1 59 59 THR H H .
0.88632196553 0.0366703337 . . . . . . . . . . 15097 1
+ 50 . 1 1 64 64 LEU N N . . 1 1 64 64 LEU H H .
0.817858553931 0.0395100750692 . . . . . . . . . . 15097 1
+ 51 . 1 1 65 65 ARG N N . . 1 1 65 65 ARG H H .
0.926068540624 0.0385059684252 . . . . . . . . . . 15097 1
+ 52 . 1 1 66 66 SER N N . . 1 1 66 66 SER H H .
0.868541033435 0.0379939209726 . . . . . . . . . . 15097 1
+ 53 . 1 1 67 67 HIS N N . . 1 1 67 67 HIS H H .
0.703571428571 0.0510204081632 . . . . . . . . . . 15097 1
+ 54 . 1 1 74 74 ASP N N . . 1 1 74 74 ASP H H .
0.782584269663 0.0561797752808 . . . . . . . . . . 15097 1
+ 55 . 1 1 75 75 THR N N . . 1 1 75 75 THR H H .
0.830117290957 0.0378357926598 . . . . . . . . . . 15097 1
+ 56 . 1 1 78 78 ILE N N . . 1 1 78 78 ILE H H .
0.909138655462 0.0525210084034 . . . . . . . . . . 15097 1
+ 57 . 1 1 79 79 VAL N N . . 1 1 79 79 VAL H H .
0.784376104631 0.0353481795688 . . . . . . . . . . 15097 1
+ 58 . 1 1 80 80 VAL N N . . 1 1 80 80 VAL H H .
0.800984817398 0.0410340582684 . . . . . . . . . . 15097 1
+ 59 . 1 1 81 81 LYS N N . . 1 1 81 81 LYS H H .
0.921518987342 0.0316455696202 . . . . . . . . . . 15097 1
+ 60 . 1 1 82 82 GLN N N . . 1 1 82 82 GLN H H .
0.863055181696 0.0336473755048 . . . . . . . . . . 15097 1
+ 61 . 1 1 83 83 GLY N N . . 1 1 83 83 GLY H H .
0.96257915947 0.0575705238918 . . . . . . . . . . 15097 1
+ 62 . 1 1 84 84 PHE N N . . 1 1 84 84 PHE H H .
0.398576512456 0.35587188612 . . . . . . . . . . 15097 1
+ 63 . 1 1 88 88 THR N N . . 1 1 88 88 THR H H .
0.90248075278 0.0855431993156 . . . . . . . . . . 15097 1
+ 64 . 1 1 89 89 PHE N N . . 1 1 89 89 PHE H H .
0.86217835742 0.0352485019386 . . . . . . . . . . 15097 1
+ 65 . 1 1 90 90 THR N N . . 1 1 90 90 THR H H .
0.829449510301 0.033772374198 . . . . . . . . . . 15097 1
+ 66 . 1 1 91 91 GLY N N . . 1 1 91 91 GLY H H .
0.945008008542 0.0266951414842 . . . . . . . . . . 15097 1
+ 67 . 1 1 92 92 TRP N N . . 1 1 92 92 TRP H H .
0.910539215686 0.030637254902 . . . . . . . . . . 15097 1
+ 68 . 1 1 93 93 PHE N N . . 1 1 93 93 PHE H H .
0.842515303283 0.0278241513634 . . . . . . . . . . 15097 1
+ 69 . 1 1 94 94 MET N N . . 1 1 94 94 MET H H .
0.631194775259 0.0384172109104 . . . . . . . . . . 15097 1
+ 70 . 1 1 95 95 ALA N N . . 1 1 95 95 ALA H H .
0.66524419156 0.0237079184448 . . . . . . . . . . 15097 1
+ 71 . 1 1 97 97 ASP N N . . 1 1 97 97 ASP H H .
0.770566727605 0.0457038391224 . . . . . . . . . . 15097 1
+ 72 . 1 1 99 99 LEU N N . . 1 1 99 99 LEU H H .
0.849639249639 0.02886002886 . . . . . . . . . . 15097 1
+ 73 . 1 1 100 100 CYS N N . . 1 1 100 100 CYS H H .
0.912039093736 0.0444247001332 . . . . . . . . . . 15097 1
+ 74 . 1 1 101 101 TRP N N . . 1 1 101 101 TRP H H .
0.877494838266 0.034411562285 . . . . . . . . . . 15097 1
+ 75 . 1 1 102 102 SER N N . . 1 1 102 102 SER H H .
0.730340463995 0.0301295570956 . . . . . . . . . . 15097 1
+ 76 . 1 1 105 105 LYS N N . . 1 1 105 105 LYS H H .
0.499308437068 0.027662517289 . . . . . . . . . . 15097 1
+ 77 . 1 1 106 106 SER N N . . 1 1 106 106 SER H H .
0.71725440806 0.0629722921914 . . . . . . . . . . 15097 1
+ 78 . 1 1 109 109 GLU N N . . 1 1 109 109 GLU H H .
0.239439853076 0.0229568411386 . . . . . . . . . . 15097 1
+ 79 . 1 1 110 110 LEU N N . . 1 1 110 110 LEU H H .
0.567287346593 0.0211595429538 . . . . . . . . . . 15097 1
+ 80 . 1 1 112 112 ALA N N . . 1 1 112 112 ALA H H .
0.823433685924 0.0406834825062 . . . . . . . . . . 15097 1
+ 81 . 1 1 113 113 GLU N N . . 1 1 113 113 GLU H H .
0.0645514223195 0.027352297593 . . . . . . . . . . 15097 1
+ 82 . 1 1 117 117 ASN N N . . 1 1 117 117 ASN H H .
0.632762074338 0.0222568439796 . . . . . . . . . . 15097 1
+ 83 . 1 1 118 118 ALA N N . . 1 1 118 118 ALA H H .
-0.480257856567 0.0805801772764 . . . . . . . . . . 15097 1
+ 84 . 1 1 119 119 SER N N . . 1 1 119 119 SER H H .
-0.0390544707091 0.1027749229188 . . . . . . . . . . 15097 1
+ 85 . 1 1 120 120 ILE N N . . 1 1 120 120 ILE H H .
0.553968625615 0.0234137204402 . . . . . . . . . . 15097 1
+ 86 . 1 1 121 121 GLY N N . . 1 1 121 121 GLY H H .
0.381578947368 0.1315789473684 . . . . . . . . . . 15097 1
+ 87 . 1 1 125 125 SER N N . . 1 1 125 125 SER H H .
0.478589420655 0.251889168766 . . . . . . . . . . 15097 1
+ 88 . 1 1 126 126 GLY N N . . 1 1 126 126 GLY H H .
-0.266393442623 0.409836065574 . . . . . . . . . . 15097 1
+ 89 . 1 1 128 128 THR N N . . 1 1 128 128 THR H H .
0.122549019608 0.245098039216 . . . . . . . . . . 15097 1
+ 90 . 1 1 132 132 GLU N N . . 1 1 132 132 GLU H H .
0.401960784314 0.1225490196078 . . . . . . . . . . 15097 1
+ 91 . 1 1 134 134 PHE N N . . 1 1 134 134 PHE H H .
0.485819975339 0.1233045622688 . . . . . . . . . . 15097 1
+ 92 . 1 1 136 136 ALA N N . . 1 1 136 136 ALA H H .
0.393700787402 0.262467191602 . . . . . . . . . . 15097 1
+ 93 . 1 1 137 137 THR N N . . 1 1 137 137 THR H H .
0.332627118644 0.21186440678 . . . . . . . . . . 15097 1
+ 94 . 1 1 138 138 THR N N . . 1 1 138 138 THR H H .
0.359420289855 0.289855072464 . . . . . . . . . . 15097 1
+ 95 . 1 1 143 143 THR N N . . 1 1 143 143 THR H H .
0.25792218211 0.0200561572402 . . . . . . . . . . 15097 1
+ 96 . 1 1 144 144 LYS N N . . 1 1 144 144 LYS H H .
0.428160092139 0.0287935502448 . . . . . . . . . . 15097 1
+ 97 . 1 1 145 145 LEU N N . . 1 1 145 145 LEU H H .
0.391385450229 0.0169577751399 . . . . . . . . . . 15097 1
+ 98 . 1 1 146 146 GLU N N . . 1 1 146 146 GLU H H .
0.553413654618 0.0803212851406 . . . . . . . . . . 15097 1
+ 99 . 1 1 148 148 PHE N N . . 1 1 148 148 PHE H H .
0.366024518389 0.1751313485114 . . . . . . . . . . 15097 1
+ 100 . 1 1 150 150 LEU N N . . 1 1 150 150 LEU H H .
0.918175235337 0.0241370987208 . . . . . . . . . . 15097 1
+ 101 . 1 1 151 151 ASP N N . . 1 1 151 151 ASP H H .
0.5317970308 0.0221582096166 . . . . . . . . . . 15097 1
+ 102 . 1 1 152 152 VAL N N . . 1 1 152 152 VAL H H .
0.995839524517 0.0297176820208 . . . . . . . . . . 15097 1
+ 103 . 1 1 153 153 LEU N N . . 1 1 153 153 LEU H H .
0.873861566485 0.0455373406194 . . . . . . . . . . 15097 1
+ 104 . 1 1 156 156 THR N N . . 1 1 156 156 THR H H .
0.573123620309 0.0275938189846 . . . . . . . . . . 15097 1
+ 105 . 1 1 157 157 ALA N N . . 1 1 157 157 ALA H H .
0.550871080139 0.034843205575 . . . . . . . . . . 15097 1
+ 106 . 1 1 158 158 ALA N N . . 1 1 158 158 ALA H H .
0.875223613596 0.0223613595706 . . . . . . . . . . 15097 1
+ 107 . 1 1 159 159 GLU N N . . 1 1 159 159 GLU H H .
0.89424440034 0.0283527076836 . . . . . . . . . . 15097 1
+ 108 . 1 1 160 160 ASP N N . . 1 1 160 160 ASP H H .
0.869665755728 0.0210216523018 . . . . . . . . . . 15097 1
+ 109 . 1 1 161 161 LEU N N . . 1 1 161 161 LEU H H .
0.607894736842 0.023923444976 . . . . . . . . . . 15097 1
+ 110 . 1 1 163 163 ARG N N . . 1 1 163 163 ARG H H .
0.672931602403 0.01937608990506 . . . . . . . . . . 15097 1
+ 111 . 1 1 164 164 GLY N N . . 1 1 164 164 GLY H H .
0.782246879334 0.046232085067 . . . . . . . . . . 15097 1
+ 112 . 1 1 165 165 VAL N N . . 1 1 165 165 VAL H H .
0.695320447609 0.0254323499492 . . . . . . . . . . 15097 1
+ 113 . 1 1 166 166 ASP N N . . 1 1 166 166 ASP H H .
0.964959568733 0.0539083557952 . . . . . . . . . . 15097 1
+ 114 . 1 1 168 168 SER N N . . 1 1 168 168 SER H H .
1.03354117394 0.0215007525264 . . . . . . . . . . 15097 1
+ 115 . 1 1 169 169 ARG N N . . 1 1 169 169 ARG H H .
0.717280453258 0.028328611898 . . . . . . . . . . 15097 1
+ 116 . 1 1 171 171 GLU N N . . 1 1 171 171 GLU H H .
0.883720930233 0.0596302921884 . . . . . . . . . . 15097 1
+ 117 . 1 1 172 172 ASN N N . . 1 1 172 172 ASN H H .
0.757976653696 0.01945525291828 . . . . . . . . . . 15097 1
+ 118 . 1 1 173 173 HIS N N . . 1 1 173 173 HIS H H .
0.803884711779 0.031328320802 . . . . . . . . . . 15097 1
+ 119 . 1 1 174 174 LEU N N . . 1 1 174 174 LEU H H .
0.764380059651 0.04260758415 . . . . . . . . . . 15097 1
+ 120 . 1 1 175 175 SER N N . . 1 1 175 175 SER H H .
0.824707846411 0.0238492725972 . . . . . . . . . . 15097 1
+ 121 . 1 1 176 176 ASP N N . . 1 1 176 176 ASP H H .
0.878865979381 0.0429553264604 . . . . . . . . . . 15097 1
+ 122 . 1 1 177 177 GLU N N . . 1 1 177 177 GLU H H .
0.997311311696 0.01920491645862 . . . . . . . . . . 15097 1
+ 123 . 1 1 178 178 ASP N N . . 1 1 178 178 ASP H H .
0.816536118364 0.01740644038294 . . . . . . . . . . 15097 1
+ 124 . 1 1 179 179 PHE N N . . 1 1 179 179 PHE H H .
0.757283390087 0.01891789632992 . . . . . . . . . . 15097 1
+ 125 . 1 1 180 180 LYS N N . . 1 1 180 180 LYS H H .
0.661028416779 0.0169147496617 . . . . . . . . . . 15097 1
+ 126 . 1 1 181 181 ALA N N . . 1 1 181 181 ALA H H .
1.11074626866 0.01492537313432 . . . . . . . . . . 15097 1
+ 127 . 1 1 183 183 PHE N N . . 1 1 183 183 PHE H H .
0.899678821084 0.01889287738522 . . . . . . . . . . 15097 1
+ 128 . 1 1 185 185 MET N N . . 1 1 185 185 MET H H .
1.07360552041 0.01437607820586 . . . . . . . . . . 15097 1
+ 129 . 1 1 186 186 THR N N . . 1 1 186 186 THR H H .
0.657075945132 0.01672800267648 . . . . . . . . . . 15097 1
+ 130 . 1 1 187 187 ARG N N . . 1 1 187 187 ARG H H .
0.780180558472 0.0209951711106 . . . . . . . . . . 15097 1
+ 131 . 1 1 188 188 SER N N . . 1 1 188 188 SER H H .
0.847314691522 0.0443852640924 . . . . . . . . . . 15097 1
+ 132 . 1 1 189 189 ALA N N . . 1 1 189 189 ALA H H .
0.996438640748 0.01483899688382 . . . . . . . . . . 15097 1
+ 133 . 1 1 191 191 ALA N N . . 1 1 191 191 ALA H H .
0.82089326268 0.01514004542014 . . . . . . . . . . 15097 1
+ 134 . 1 1 193 193 LEU N N . . 1 1 193 193 LEU H H .
0.695249477144 0.0149387511204 . . . . . . . . . . 15097 1
+ 135 . 1 1 195 195 LEU N N . . 1 1 195 195 LEU H H .
0.882005899705 0.0737463126844 . . . . . . . . . . 15097 1
+ 136 . 1 1 196 196 TRP N N . . 1 1 196 196 TRP H H .
0.708346506481 0.0158077774265 . . . . . . . . . . 15097 1
+ 137 . 1 1 197 197 LYS N N . . 1 1 197 197 LYS H H .
0.672258520219 0.017658484902 . . . . . . . . . . 15097 1
+ 138 . 1 1 198 198 GLN N N . . 1 1 198 198 GLN H H .
0.97775564409 0.01660026560424 . . . . . . . . . . 15097 1
+ 139 . 1 1 200 200 ASN N N . . 1 1 200 200 ASN H H .
0.818154628383 0.0149543891132 . . . . . . . . . . 15097 1
+ 140 . 1 1 202 202 LYS N N . . 1 1 202 202 LYS H H .
0.832174068129 0.01783484929552 . . . . . . . . . . 15097 1
+ 141 . 1 1 203 203 LYS N N . . 1 1 203 203 LYS H H .
0.8885476086 0.021939447126 . . . . . . . . . . 15097 1
+ 142 . 1 1 204 204 GLU N N . . 1 1 204 204 GLU H H .
0.94242132747 0.01374192661812 . . . . . . . . . . 15097 1
+ 143 . 1 1 205 205 LYS N N . . 1 1 205 205 LYS H H .
0.862719583604 0.01626545217958 . . . . . . . . . . 15097 1
+ 144 . 1 1 206 206 GLY N N . . 1 1 206 206 GLY H H .
0.750898818695 0.0171203561034 . . . . . . . . . . 15097 1

stop_

Only in ../bmr3.1_files: bmr15097_trunc.str
diff -urd ./bmr15144.str ../bmr3.1_files/bmr15144.str
--- ./bmr15144.str 2011-02-02 14:56:07.000000000 +0100
+++ ../bmr3.1_files/bmr15144.str 2011-02-15 15:49:53.000000000 +0100
@@ -2585,34 +2585,34 @@
_Order_param.Entry_ID
_Order_param.Order_parameter_list_ID

- 1 . 1 1 . 8 LEU HD1 H 2 0.608 0.018 027.90 000.60 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 2 . 1 1 . 8 LEU HD2 H 2 0.705 0.021 049.40 001.22 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 3 . 1 1 . 9 VAL HG1 H 2 0.816 0.025 090.30 002.50 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 4 . 1 1 . 9 VAL HG2 H 2 0.743 0.025 029.80 001.20 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 5 . 1 1 . 10 LEU HD1 H 2 0.674 0.031 059.70 002.05 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 6 . 1 1 . 10 LEU HD2 H 2 0.598 0.018 048.00 000.82 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 7 . 1 1 . 12 LEU HD1 H 2 0.669 0.025 027.40 000.58 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 8 . 1 1 . 12 LEU HD2 H 2 0.715 0.051 053.80 000.97 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 9 . 1 1 . 23 VAL HG1 H 2 0.291 0.026 111.40 002.16 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 10 . 1 1 . 23 VAL HG2 H 2 0.310 0.021 103.80 002.86 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 11 . 1 1 . 30 ILE HG2 H 2 0.842 0.052 029.70 002.86 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 12 . 1 1 . 31 LEU HD1 H 2 0.301 0.027 088.50 001.38 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 13 . 1 1 . 31 LEU HD2 H 2 0.332 0.014 043.00 000.95 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 14 . 1 1 . 33 LEU HD1 H 2 0.706 0.015 031.60 001.12 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 15 . 1 1 . 33 LEU HD2 H 2 0.774 0.023 035.10 000.68 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 16 . 1 1 . 34 LEU HD1 H 2 0.625 0.021 046.60 000.78 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 17 . 1 1 . 34 LEU HD2 H 2 0.651 0.036 052.70 001.61 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 18 . 1 1 . 44 VAL HG1 H 2 0.841 0.037 095.00 001.81 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 19 . 1 1 . 44 VAL HG2 H 2 0.892 0.012 068.10 001.42 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 20 . 1 1 . 46 VAL HG1 H 2 0.612 0.014 064.60 000.77 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 21 . 1 1 . 46 VAL HG2 H 2 0.618 0.009 058.10 000.91 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 22 . 1 1 . 53 VAL HG1 H 2 0.872 0.034 127.10 004.80 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 23 . 1 1 . 53 VAL HG2 H 2 0.701 0.035 124.70 002.58 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 24 . 1 1 . 56 ALA HB H 2 1.012 0.079 054.70 005.63 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 25 . 1 1 . 58 VAL HG1 H 2 0.712 0.028 060.40 000.85 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 26 . 1 1 . 58 VAL HG2 H 2 0.808 0.031 065.90 001.21 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 27 . 1 1 . 61 LEU HD1 H 2 0.434 0.009 033.00 000.66 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 28 . 1 1 . 61 LEU HD2 H 2 0.420 0.012 041.20 000.97 . . . . . .
. . . . . . . . . . . . . . . 15144 1
+ 1 . 1 1 8 8 LEU HD1 H 2 0.608 0.018 027.90 000.60 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 2 . 1 1 8 8 LEU HD2 H 2 0.705 0.021 049.40 001.22 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 3 . 1 1 9 9 VAL HG1 H 2 0.816 0.025 090.30 002.50 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 4 . 1 1 9 9 VAL HG2 H 2 0.743 0.025 029.80 001.20 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 5 . 1 1 10 10 LEU HD1 H 2 0.674 0.031 059.70 002.05 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 6 . 1 1 10 10 LEU HD2 H 2 0.598 0.018 048.00 000.82 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 7 . 1 1 12 12 LEU HD1 H 2 0.669 0.025 027.40 000.58 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 8 . 1 1 12 12 LEU HD2 H 2 0.715 0.051 053.80 000.97 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 9 . 1 1 23 23 VAL HG1 H 2 0.291 0.026 111.40 002.16 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 10 . 1 1 23 23 VAL HG2 H 2 0.310 0.021 103.80 002.86 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 11 . 1 1 30 30 ILE HG2 H 2 0.842 0.052 029.70 002.86 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 12 . 1 1 31 31 LEU HD1 H 2 0.301 0.027 088.50 001.38 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 13 . 1 1 31 31 LEU HD2 H 2 0.332 0.014 043.00 000.95 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 14 . 1 1 33 33 LEU HD1 H 2 0.706 0.015 031.60 001.12 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 15 . 1 1 33 33 LEU HD2 H 2 0.774 0.023 035.10 000.68 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 16 . 1 1 34 34 LEU HD1 H 2 0.625 0.021 046.60 000.78 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 17 . 1 1 34 34 LEU HD2 H 2 0.651 0.036 052.70 001.61 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 18 . 1 1 44 44 VAL HG1 H 2 0.841 0.037 095.00 001.81 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 19 . 1 1 44 44 VAL HG2 H 2 0.892 0.012 068.10 001.42 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 20 . 1 1 46 46 VAL HG1 H 2 0.612 0.014 064.60 000.77 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 21 . 1 1 46 46 VAL HG2 H 2 0.618 0.009 058.10 000.91 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 22 . 1 1 53 53 VAL HG1 H 2 0.872 0.034 127.10 004.80 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 23 . 1 1 53 53 VAL HG2 H 2 0.701 0.035 124.70 002.58 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 24 . 1 1 56 56 ALA HB H 2 1.012 0.079 054.70 005.63 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 25 . 1 1 58 58 VAL HG1 H 2 0.712 0.028 060.40 000.85 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 26 . 1 1 58 58 VAL HG2 H 2 0.808 0.031 065.90 001.21 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 27 . 1 1 61 61 LEU HD1 H 2 0.434 0.009 033.00 000.66 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 28 . 1 1 61 61 LEU HD2 H 2 0.420 0.012 041.20 000.97 . . . . .
. . . . . . . . . . . . . . . . 15144 1

stop_

@@ -2685,34 +2685,34 @@
_Order_param.Entry_ID
_Order_param.Order_parameter_list_ID

- 1 . 1 1 . 8 LEU HD1 H 2 0.667 0.011 022.80 000.91 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 2 . 1 1 . 8 LEU HD2 H 2 0.717 0.015 046.00 001.01 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 3 . 1 1 . 9 VAL HG1 H 2 0.807 0.032 082.00 001.16 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 4 . 1 1 . 9 VAL HG2 H 2 0.802 0.016 025.70 001.01 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 5 . 1 1 . 10 LEU HD1 H 2 0.670 0.030 051.80 000.81 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 6 . 1 1 . 10 LEU HD2 H 2 0.633 0.009 043.90 000.55 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 7 . 1 1 . 12 LEU HD1 H 2 0.715 0.012 022.60 000.61 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 8 . 1 1 . 12 LEU HD2 H 2 0.732 0.024 047.30 001.27 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 9 . 1 1 . 23 VAL HG1 H 2 0.355 0.017 098.10 001.95 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 10 . 1 1 . 23 VAL HG2 H 2 0.375 0.007 092.10 000.96 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 11 . 1 1 . 30 ILE HG2 H 2 0.836 0.035 023.30 001.75 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 12 . 1 1 . 31 LEU HD1 H 2 0.327 0.010 072.80 000.79 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 13 . 1 1 . 31 LEU HD2 H 2 0.336 0.008 038.30 000.53 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 14 . 1 1 . 33 LEU HD1 H 2 0.753 0.028 026.80 001.31 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 15 . 1 1 . 33 LEU HD2 H 2 0.764 0.014 030.10 000.69 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 16 . 1 1 . 34 LEU HD1 H 2 0.668 0.014 040.50 000.68 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 17 . 1 1 . 34 LEU HD2 H 2 0.627 0.011 046.40 001.22 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 18 . 1 1 . 44 VAL HG1 H 2 0.913 0.026 077.00 001.30 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 19 . 1 1 . 44 VAL HG2 H 2 0.921 0.025 062.50 001.63 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 20 . 1 1 . 46 VAL HG1 H 2 0.659 0.010 058.30 000.81 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 21 . 1 1 . 46 VAL HG2 H 2 0.657 0.011 052.00 001.21 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 22 . 1 1 . 53 VAL HG1 H 2 0.880 0.024 109.30 002.46 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 23 . 1 1 . 53 VAL HG2 H 2 0.835 0.029 107.50 004.18 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 24 . 1 1 . 56 ALA HB H 2 0.988 0.068 055.50 012.63 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 25 . 1 1 . 58 VAL HG1 H 2 0.752 0.027 052.10 000.86 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 26 . 1 1 . 58 VAL HG2 H 2 0.796 0.027 056.10 001.33 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 27 . 1 1 . 61 LEU HD1 H 2 0.467 0.007 029.30 000.65 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 28 . 1 1 . 61 LEU HD2 H 2 0.464 0.016 035.90 000.77 . . . . . .
. . . . . . . . . . . . . . . 15144 1
+ 1 . 1 1 8 8 LEU HD1 H 2 0.667 0.011 022.80 000.91 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 2 . 1 1 8 8 LEU HD2 H 2 0.717 0.015 046.00 001.01 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 3 . 1 1 9 9 VAL HG1 H 2 0.807 0.032 082.00 001.16 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 4 . 1 1 9 9 VAL HG2 H 2 0.802 0.016 025.70 001.01 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 5 . 1 1 10 10 LEU HD1 H 2 0.670 0.030 051.80 000.81 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 6 . 1 1 10 10 LEU HD2 H 2 0.633 0.009 043.90 000.55 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 7 . 1 1 12 12 LEU HD1 H 2 0.715 0.012 022.60 000.61 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 8 . 1 1 12 12 LEU HD2 H 2 0.732 0.024 047.30 001.27 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 9 . 1 1 23 23 VAL HG1 H 2 0.355 0.017 098.10 001.95 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 10 . 1 1 23 23 VAL HG2 H 2 0.375 0.007 092.10 000.96 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 11 . 1 1 30 30 ILE HG2 H 2 0.836 0.035 023.30 001.75 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 12 . 1 1 31 31 LEU HD1 H 2 0.327 0.010 072.80 000.79 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 13 . 1 1 31 31 LEU HD2 H 2 0.336 0.008 038.30 000.53 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 14 . 1 1 33 33 LEU HD1 H 2 0.753 0.028 026.80 001.31 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 15 . 1 1 33 33 LEU HD2 H 2 0.764 0.014 030.10 000.69 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 16 . 1 1 34 34 LEU HD1 H 2 0.668 0.014 040.50 000.68 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 17 . 1 1 34 34 LEU HD2 H 2 0.627 0.011 046.40 001.22 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 18 . 1 1 44 44 VAL HG1 H 2 0.913 0.026 077.00 001.30 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 19 . 1 1 44 44 VAL HG2 H 2 0.921 0.025 062.50 001.63 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 20 . 1 1 46 46 VAL HG1 H 2 0.659 0.010 058.30 000.81 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 21 . 1 1 46 46 VAL HG2 H 2 0.657 0.011 052.00 001.21 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 22 . 1 1 53 53 VAL HG1 H 2 0.880 0.024 109.30 002.46 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 23 . 1 1 53 53 VAL HG2 H 2 0.835 0.029 107.50 004.18 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 24 . 1 1 56 56 ALA HB H 2 0.988 0.068 055.50 012.63 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 25 . 1 1 58 58 VAL HG1 H 2 0.752 0.027 052.10 000.86 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 26 . 1 1 58 58 VAL HG2 H 2 0.796 0.027 056.10 001.33 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 27 . 1 1 61 61 LEU HD1 H 2 0.467 0.007 029.30 000.65 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 28 . 1 1 61 61 LEU HD2 H 2 0.464 0.016 035.90 000.77 . . . . .
. . . . . . . . . . . . . . . . 15144 1

stop_

@@ -2785,34 +2785,34 @@
_Order_param.Entry_ID
_Order_param.Order_parameter_list_ID

- 1 . 1 1 . 8 LEU HD1 H 2 0.612 0.009 023.90 000.83 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 2 . 1 1 . 8 LEU HD2 H 2 0.651 0.017 040.30 000.90 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 3 . 1 1 . 9 VAL HG1 H 2 0.677 0.026 073.70 002.14 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 4 . 1 1 . 9 VAL HG2 H 2 0.726 0.015 026.30 000.90 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 5 . 1 1 . 10 LEU HD1 H 2 0.622 0.020 045.90 001.09 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 6 . 1 1 . 10 LEU HD2 H 2 0.581 0.008 039.70 000.71 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 7 . 1 1 . 12 LEU HD1 H 2 0.682 0.014 021.20 000.63 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 8 . 1 1 . 12 LEU HD2 H 2 0.668 0.029 044.90 001.45 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 9 . 1 1 . 23 VAL HG1 H 2 0.321 0.013 084.90 001.17 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 10 . 1 1 . 23 VAL HG2 H 2 0.321 0.014 079.70 001.44 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 11 . 1 1 . 30 ILE HG2 H 2 0.675 0.020 029.50 001.74 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 12 . 1 1 . 31 LEU HD1 H 2 0.287 0.018 060.60 000.88 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 13 . 1 1 . 31 LEU HD2 H 2 0.294 0.005 033.50 000.35 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 14 . 1 1 . 33 LEU HD1 H 2 0.678 0.012 026.90 000.72 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 15 . 1 1 . 33 LEU HD2 H 2 0.753 0.017 029.20 001.31 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 16 . 1 1 . 34 LEU HD1 H 2 0.605 0.010 035.90 000.55 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 17 . 1 1 . 34 LEU HD2 H 2 0.624 0.014 040.30 000.96 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 18 . 1 1 . 44 VAL HG1 H 2 0.873 0.019 065.20 001.72 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 19 . 1 1 . 44 VAL HG2 H 2 0.819 0.032 061.80 001.97 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 20 . 1 1 . 46 VAL HG1 H 2 0.581 0.011 055.30 001.23 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 21 . 1 1 . 46 VAL HG2 H 2 0.602 0.018 048.50 001.46 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 22 . 1 1 . 53 VAL HG1 H 2 0.857 0.026 096.60 003.19 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 23 . 1 1 . 53 VAL HG2 H 2 0.806 0.013 093.00 001.62 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 24 . 1 1 . 56 ALA HB H 2 0.798 0.068 049.20 008.14 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 25 . 1 1 . 58 VAL HG1 H 2 0.694 0.014 048.30 001.27 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 26 . 1 1 . 58 VAL HG2 H 2 0.714 0.019 050.20 001.09 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 27 . 1 1 . 61 LEU HD1 H 2 0.428 0.015 028.30 000.72 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 28 . 1 1 . 61 LEU HD2 H 2 0.414 0.006 033.30 000.61 . . . . . .
. . . . . . . . . . . . . . . 15144 1
+ 1 . 1 1 8 8 LEU HD1 H 2 0.612 0.009 023.90 000.83 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 2 . 1 1 8 8 LEU HD2 H 2 0.651 0.017 040.30 000.90 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 3 . 1 1 9 9 VAL HG1 H 2 0.677 0.026 073.70 002.14 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 4 . 1 1 9 9 VAL HG2 H 2 0.726 0.015 026.30 000.90 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 5 . 1 1 10 10 LEU HD1 H 2 0.622 0.020 045.90 001.09 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 6 . 1 1 10 10 LEU HD2 H 2 0.581 0.008 039.70 000.71 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 7 . 1 1 12 12 LEU HD1 H 2 0.682 0.014 021.20 000.63 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 8 . 1 1 12 12 LEU HD2 H 2 0.668 0.029 044.90 001.45 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 9 . 1 1 23 23 VAL HG1 H 2 0.321 0.013 084.90 001.17 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 10 . 1 1 23 23 VAL HG2 H 2 0.321 0.014 079.70 001.44 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 11 . 1 1 30 30 ILE HG2 H 2 0.675 0.020 029.50 001.74 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 12 . 1 1 31 31 LEU HD1 H 2 0.287 0.018 060.60 000.88 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 13 . 1 1 31 31 LEU HD2 H 2 0.294 0.005 033.50 000.35 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 14 . 1 1 33 33 LEU HD1 H 2 0.678 0.012 026.90 000.72 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 15 . 1 1 33 33 LEU HD2 H 2 0.753 0.017 029.20 001.31 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 16 . 1 1 34 34 LEU HD1 H 2 0.605 0.010 035.90 000.55 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 17 . 1 1 34 34 LEU HD2 H 2 0.624 0.014 040.30 000.96 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 18 . 1 1 44 44 VAL HG1 H 2 0.873 0.019 065.20 001.72 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 19 . 1 1 44 44 VAL HG2 H 2 0.819 0.032 061.80 001.97 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 20 . 1 1 46 46 VAL HG1 H 2 0.581 0.011 055.30 001.23 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 21 . 1 1 46 46 VAL HG2 H 2 0.602 0.018 048.50 001.46 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 22 . 1 1 53 53 VAL HG1 H 2 0.857 0.026 096.60 003.19 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 23 . 1 1 53 53 VAL HG2 H 2 0.806 0.013 093.00 001.62 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 24 . 1 1 56 56 ALA HB H 2 0.798 0.068 049.20 008.14 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 25 . 1 1 58 58 VAL HG1 H 2 0.694 0.014 048.30 001.27 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 26 . 1 1 58 58 VAL HG2 H 2 0.714 0.019 050.20 001.09 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 27 . 1 1 61 61 LEU HD1 H 2 0.428 0.015 028.30 000.72 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 28 . 1 1 61 61 LEU HD2 H 2 0.414 0.006 033.30 000.61 . . . . .
. . . . . . . . . . . . . . . . 15144 1

stop_

@@ -2885,34 +2885,34 @@
_Order_param.Entry_ID
_Order_param.Order_parameter_list_ID

- 1 . 1 1 . 8 LEU HD1 H 2 0.628 0.014 019.30 000.98 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 2 . 1 1 . 8 LEU HD2 H 2 0.654 0.017 039.50 000.99 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 3 . 1 1 . 9 VAL HG1 H 2 0.755 0.022 061.70 001.57 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 4 . 1 1 . 9 VAL HG2 H 2 0.761 0.017 020.90 001.23 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 5 . 1 1 . 10 LEU HD1 H 2 0.595 0.038 043.50 002.08 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 6 . 1 1 . 10 LEU HD2 H 2 0.541 0.022 033.70 000.94 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 7 . 1 1 . 12 LEU HD1 H 2 0.645 0.028 020.10 001.29 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 8 . 1 1 . 12 LEU HD2 H 2 0.637 0.022 039.10 001.43 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 9 . 1 1 . 23 VAL HG1 H 2 0.294 0.023 078.30 001.87 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 10 . 1 1 . 23 VAL HG2 H 2 0.286 0.027 074.80 001.98 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 11 . 1 1 . 30 ILE HG2 H 2 0.769 0.067 024.80 002.57 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 12 . 1 1 . 31 LEU HD1 H 2 0.281 0.020 051.20 001.25 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 13 . 1 1 . 31 LEU HD2 H 2 0.274 0.011 030.20 000.64 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 14 . 1 1 . 33 LEU HD1 H 2 0.683 0.021 023.60 001.72 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 15 . 1 1 . 33 LEU HD2 H 2 0.720 0.020 026.40 000.89 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 16 . 1 1 . 34 LEU HD1 H 2 0.597 0.025 031.70 001.21 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 17 . 1 1 . 34 LEU HD2 H 2 0.634 0.027 033.60 001.65 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 18 . 1 1 . 44 VAL HG1 H 2 0.897 0.032 056.10 001.66 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 19 . 1 1 . 44 VAL HG2 H 2 0.790 0.030 054.00 001.86 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 20 . 1 1 . 46 VAL HG1 H 2 0.560 0.013 050.80 000.81 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 21 . 1 1 . 46 VAL HG2 H 2 0.599 0.008 044.30 000.90 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 22 . 1 1 . 53 VAL HG1 H 2 0.822 0.043 087.80 004.93 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 23 . 1 1 . 53 VAL HG2 H 2 0.774 0.021 086.20 003.10 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 24 . 1 1 . 56 ALA HB H 2 0.798 0.128 051.00 006.56 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 25 . 1 1 . 58 VAL HG1 H 2 0.676 0.028 044.60 002.33 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 26 . 1 1 . 58 VAL HG2 H 2 0.748 0.013 040.50 001.50 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 27 . 1 1 . 61 LEU HD1 H 2 0.434 0.021 024.00 001.46 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 28 . 1 1 . 61 LEU HD2 H 2 0.393 0.026 029.60 001.64 . . . . . .
. . . . . . . . . . . . . . . 15144 1
+ 1 . 1 1 8 8 LEU HD1 H 2 0.628 0.014 019.30 000.98 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 2 . 1 1 8 8 LEU HD2 H 2 0.654 0.017 039.50 000.99 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 3 . 1 1 9 9 VAL HG1 H 2 0.755 0.022 061.70 001.57 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 4 . 1 1 9 9 VAL HG2 H 2 0.761 0.017 020.90 001.23 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 5 . 1 1 10 10 LEU HD1 H 2 0.595 0.038 043.50 002.08 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 6 . 1 1 10 10 LEU HD2 H 2 0.541 0.022 033.70 000.94 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 7 . 1 1 12 12 LEU HD1 H 2 0.645 0.028 020.10 001.29 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 8 . 1 1 12 12 LEU HD2 H 2 0.637 0.022 039.10 001.43 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 9 . 1 1 23 23 VAL HG1 H 2 0.294 0.023 078.30 001.87 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 10 . 1 1 23 23 VAL HG2 H 2 0.286 0.027 074.80 001.98 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 11 . 1 1 30 30 ILE HG2 H 2 0.769 0.067 024.80 002.57 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 12 . 1 1 31 31 LEU HD1 H 2 0.281 0.020 051.20 001.25 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 13 . 1 1 31 31 LEU HD2 H 2 0.274 0.011 030.20 000.64 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 14 . 1 1 33 33 LEU HD1 H 2 0.683 0.021 023.60 001.72 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 15 . 1 1 33 33 LEU HD2 H 2 0.720 0.020 026.40 000.89 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 16 . 1 1 34 34 LEU HD1 H 2 0.597 0.025 031.70 001.21 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 17 . 1 1 34 34 LEU HD2 H 2 0.634 0.027 033.60 001.65 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 18 . 1 1 44 44 VAL HG1 H 2 0.897 0.032 056.10 001.66 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 19 . 1 1 44 44 VAL HG2 H 2 0.790 0.030 054.00 001.86 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 20 . 1 1 46 46 VAL HG1 H 2 0.560 0.013 050.80 000.81 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 21 . 1 1 46 46 VAL HG2 H 2 0.599 0.008 044.30 000.90 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 22 . 1 1 53 53 VAL HG1 H 2 0.822 0.043 087.80 004.93 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 23 . 1 1 53 53 VAL HG2 H 2 0.774 0.021 086.20 003.10 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 24 . 1 1 56 56 ALA HB H 2 0.798 0.128 051.00 006.56 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 25 . 1 1 58 58 VAL HG1 H 2 0.676 0.028 044.60 002.33 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 26 . 1 1 58 58 VAL HG2 H 2 0.748 0.013 040.50 001.50 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 27 . 1 1 61 61 LEU HD1 H 2 0.434 0.021 024.00 001.46 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 28 . 1 1 61 61 LEU HD2 H 2 0.393 0.026 029.60 001.64 . . . . .
. . . . . . . . . . . . . . . . 15144 1

stop_

@@ -2985,39 +2985,39 @@
_Order_param.Entry_ID
_Order_param.Order_parameter_list_ID

- 1 . 1 1 . 8 LEU HD1 H 2 0.668 0.023 026.20 000.74 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 2 . 1 1 . 8 LEU HD2 H 2 0.965 0.186 051.80 004.87 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 3 . 1 1 . 9 VAL HG1 H 2 0.839 0.036 088.50 001.21 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 4 . 1 1 . 9 VAL HG2 H 2 0.788 0.005 029.00 000.64 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 5 . 1 1 . 10 LEU HD1 H 2 0.671 0.074 057.10 008.63 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 6 . 1 1 . 10 LEU HD2 H 2 0.654 0.037 051.00 001.48 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 7 . 1 1 . 11 ALA HB H 2 0.887 0.020 135.60 004.33 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 8 . 1 1 . 12 LEU HD1 H 2 0.685 0.032 027.00 001.42 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 9 . 1 1 . 12 LEU HD2 H 2 0.547 0.101 060.10 003.66 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 10 . 1 1 . 23 VAL HG1 H 2 0.342 0.019 110.10 001.91 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 11 . 1 1 . 23 VAL HG2 H 2 0.351 0.007 101.70 000.61 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 12 . 1 1 . 24 THR HG2 H 2 0.966 0.056 088.60 002.40 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 13 . 1 1 . 25 MET HE H 2 0.802 0.015 010.20 000.81 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 14 . 1 1 . 30 ILE HG2 H 2 0.778 0.030 034.20 001.33 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 15 . 1 1 . 30 ILE HD1 H 2 0.295 0.008 033.60 000.37 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 16 . 1 1 . 32 THR HG2 H 2 0.693 0.025 079.90 002.91 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 17 . 1 1 . 33 LEU HD1 H 2 0.738 0.044 030.30 001.04 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 18 . 1 1 . 33 LEU HD2 H 2 0.690 0.053 040.90 002.03 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 19 . 1 1 . 34 LEU HD1 H 2 0.643 0.019 048.00 001.42 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 20 . 1 1 . 34 LEU HD2 H 2 0.462 0.054 057.50 003.62 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 21 . 1 1 . 37 THR HG2 H 2 0.632 0.011 056.00 000.51 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 22 . 1 1 . 44 VAL HG1 H 2 0.813 0.086 090.40 002.59 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 23 . 1 1 . 44 VAL HG2 H 2 0.862 0.023 074.40 002.37 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 24 . 1 1 . 46 VAL HG1 H 2 0.599 0.012 067.00 001.44 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 25 . 1 1 . 46 VAL HG2 H 2 0.653 0.006 059.70 000.89 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 26 . 1 1 . 53 VAL HG1 H 2 0.871 0.034 121.60 001.41 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 27 . 1 1 . 53 VAL HG2 H 2 0.976 0.033 141.80 003.82 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 28 . 1 1 . 55 ALA HB H 2 0.926 0.033 159.20 005.98 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 29 . 1 1 . 56 ALA HB H 2 0.868 0.026 070.70 002.05 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 30 . 1 1 . 58 VAL HG1 H 2 0.737 0.018 057.80 001.43 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 31 . 1 1 . 58 VAL HG2 H 2 0.832 0.033 071.10 001.26 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 32 . 1 1 . 61 LEU HD1 H 2 0.412 0.020 033.70 000.55 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 33 . 1 1 . 61 LEU HD2 H 2 0.522 0.041 041.30 002.16 . . . . . .
. . . . . . . . . . . . . . . 15144 1
+ 1 . 1 1 8 8 LEU HD1 H 2 0.668 0.023 026.20 000.74 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 2 . 1 1 8 8 LEU HD2 H 2 0.965 0.186 051.80 004.87 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 3 . 1 1 9 9 VAL HG1 H 2 0.839 0.036 088.50 001.21 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 4 . 1 1 9 9 VAL HG2 H 2 0.788 0.005 029.00 000.64 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 5 . 1 1 10 10 LEU HD1 H 2 0.671 0.074 057.10 008.63 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 6 . 1 1 10 10 LEU HD2 H 2 0.654 0.037 051.00 001.48 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 7 . 1 1 11 11 ALA HB H 2 0.887 0.020 135.60 004.33 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 8 . 1 1 12 12 LEU HD1 H 2 0.685 0.032 027.00 001.42 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 9 . 1 1 12 12 LEU HD2 H 2 0.547 0.101 060.10 003.66 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 10 . 1 1 23 23 VAL HG1 H 2 0.342 0.019 110.10 001.91 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 11 . 1 1 23 23 VAL HG2 H 2 0.351 0.007 101.70 000.61 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 12 . 1 1 24 24 THR HG2 H 2 0.966 0.056 088.60 002.40 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 13 . 1 1 25 25 MET HE H 2 0.802 0.015 010.20 000.81 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 14 . 1 1 30 30 ILE HG2 H 2 0.778 0.030 034.20 001.33 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 15 . 1 1 30 30 ILE HD1 H 2 0.295 0.008 033.60 000.37 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 16 . 1 1 32 32 THR HG2 H 2 0.693 0.025 079.90 002.91 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 17 . 1 1 33 33 LEU HD1 H 2 0.738 0.044 030.30 001.04 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 18 . 1 1 33 33 LEU HD2 H 2 0.690 0.053 040.90 002.03 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 19 . 1 1 34 34 LEU HD1 H 2 0.643 0.019 048.00 001.42 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 20 . 1 1 34 34 LEU HD2 H 2 0.462 0.054 057.50 003.62 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 21 . 1 1 37 37 THR HG2 H 2 0.632 0.011 056.00 000.51 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 22 . 1 1 44 44 VAL HG1 H 2 0.813 0.086 090.40 002.59 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 23 . 1 1 44 44 VAL HG2 H 2 0.862 0.023 074.40 002.37 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 24 . 1 1 46 46 VAL HG1 H 2 0.599 0.012 067.00 001.44 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 25 . 1 1 46 46 VAL HG2 H 2 0.653 0.006 059.70 000.89 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 26 . 1 1 53 53 VAL HG1 H 2 0.871 0.034 121.60 001.41 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 27 . 1 1 53 53 VAL HG2 H 2 0.976 0.033 141.80 003.82 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 28 . 1 1 55 55 ALA HB H 2 0.926 0.033 159.20 005.98 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 29 . 1 1 56 56 ALA HB H 2 0.868 0.026 070.70 002.05 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 30 . 1 1 58 58 VAL HG1 H 2 0.737 0.018 057.80 001.43 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 31 . 1 1 58 58 VAL HG2 H 2 0.832 0.033 071.10 001.26 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 32 . 1 1 61 61 LEU HD1 H 2 0.412 0.020 033.70 000.55 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 33 . 1 1 61 61 LEU HD2 H 2 0.522 0.041 041.30 002.16 . . . . .
. . . . . . . . . . . . . . . . 15144 1

stop_

@@ -3090,39 +3090,39 @@
_Order_param.Entry_ID
_Order_param.Order_parameter_list_ID

- 1 . 1 1 . 8 LEU HD1 H 2 0.625 0.018 022.60 001.50 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 2 . 1 1 . 8 LEU HD2 H 2 0.702 0.018 044.10 001.73 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 3 . 1 1 . 9 VAL HG1 H 2 0.763 0.028 077.60 002.17 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 4 . 1 1 . 9 VAL HG2 H 2 0.782 0.019 025.60 000.85 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 5 . 1 1 . 10 LEU HD1 H 2 0.703 0.058 058.60 005.28 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 6 . 1 1 . 10 LEU HD2 H 2 0.634 0.012 041.40 000.99 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 7 . 1 1 . 11 ALA HB H 2 0.889 0.028 112.70 002.94 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 8 . 1 1 . 12 LEU HD1 H 2 0.688 0.019 022.00 001.43 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 9 . 1 1 . 12 LEU HD2 H 2 0.562 0.065 049.70 005.03 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 10 . 1 1 . 23 VAL HG1 H 2 0.311 0.024 094.40 001.98 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 11 . 1 1 . 23 VAL HG2 H 2 0.309 0.020 090.20 001.41 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 12 . 1 1 . 24 THR HG2 H 2 0.870 0.013 071.00 001.24 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 13 . 1 1 . 25 MET HE H 2 0.805 0.017 009.60 001.16 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 14 . 1 1 . 30 ILE HG2 H 2 0.793 0.022 029.20 001.17 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 15 . 1 1 . 30 ILE HD1 H 2 0.269 0.013 032.80 000.97 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 16 . 1 1 . 32 THR HG2 H 2 0.700 0.056 068.80 003.56 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 17 . 1 1 . 33 LEU HD1 H 2 0.665 0.031 028.50 002.50 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 18 . 1 1 . 33 LEU HD2 H 2 0.743 0.026 031.40 001.59 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 19 . 1 1 . 34 LEU HD1 H 2 0.629 0.016 038.60 001.41 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 20 . 1 1 . 34 LEU HD2 H 2 0.586 0.045 046.20 005.66 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 21 . 1 1 . 37 THR HG2 H 2 0.609 0.031 050.10 001.57 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 22 . 1 1 . 44 VAL HG1 H 2 0.881 0.021 076.70 001.78 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 23 . 1 1 . 44 VAL HG2 H 2 0.828 0.020 062.40 002.05 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 24 . 1 1 . 46 VAL HG1 H 2 0.583 0.015 058.50 001.16 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 25 . 1 1 . 46 VAL HG2 H 2 0.617 0.013 054.10 001.22 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 26 . 1 1 . 53 VAL HG1 H 2 0.815 0.034 109.60 001.88 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 27 . 1 1 . 53 VAL HG2 H 2 0.830 0.025 109.80 001.79 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 28 . 1 1 . 55 ALA HB H 2 0.888 0.033 127.80 002.87 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 29 . 1 1 . 56 ALA HB H 2 0.878 0.025 058.60 001.03 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 30 . 1 1 . 58 VAL HG1 H 2 0.695 0.019 051.60 000.84 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 31 . 1 1 . 58 VAL HG2 H 2 0.734 0.028 058.00 001.50 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 32 . 1 1 . 61 LEU HD1 H 2 0.430 0.017 030.50 000.90 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 33 . 1 1 . 61 LEU HD2 H 2 0.395 0.034 036.00 001.47 . . . . . .
. . . . . . . . . . . . . . . 15144 1
+ 1 . 1 1 8 8 LEU HD1 H 2 0.625 0.018 022.60 001.50 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 2 . 1 1 8 8 LEU HD2 H 2 0.702 0.018 044.10 001.73 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 3 . 1 1 9 9 VAL HG1 H 2 0.763 0.028 077.60 002.17 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 4 . 1 1 9 9 VAL HG2 H 2 0.782 0.019 025.60 000.85 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 5 . 1 1 10 10 LEU HD1 H 2 0.703 0.058 058.60 005.28 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 6 . 1 1 10 10 LEU HD2 H 2 0.634 0.012 041.40 000.99 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 7 . 1 1 11 11 ALA HB H 2 0.889 0.028 112.70 002.94 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 8 . 1 1 12 12 LEU HD1 H 2 0.688 0.019 022.00 001.43 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 9 . 1 1 12 12 LEU HD2 H 2 0.562 0.065 049.70 005.03 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 10 . 1 1 23 23 VAL HG1 H 2 0.311 0.024 094.40 001.98 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 11 . 1 1 23 23 VAL HG2 H 2 0.309 0.020 090.20 001.41 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 12 . 1 1 24 24 THR HG2 H 2 0.870 0.013 071.00 001.24 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 13 . 1 1 25 25 MET HE H 2 0.805 0.017 009.60 001.16 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 14 . 1 1 30 30 ILE HG2 H 2 0.793 0.022 029.20 001.17 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 15 . 1 1 30 30 ILE HD1 H 2 0.269 0.013 032.80 000.97 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 16 . 1 1 32 32 THR HG2 H 2 0.700 0.056 068.80 003.56 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 17 . 1 1 33 33 LEU HD1 H 2 0.665 0.031 028.50 002.50 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 18 . 1 1 33 33 LEU HD2 H 2 0.743 0.026 031.40 001.59 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 19 . 1 1 34 34 LEU HD1 H 2 0.629 0.016 038.60 001.41 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 20 . 1 1 34 34 LEU HD2 H 2 0.586 0.045 046.20 005.66 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 21 . 1 1 37 37 THR HG2 H 2 0.609 0.031 050.10 001.57 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 22 . 1 1 44 44 VAL HG1 H 2 0.881 0.021 076.70 001.78 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 23 . 1 1 44 44 VAL HG2 H 2 0.828 0.020 062.40 002.05 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 24 . 1 1 46 46 VAL HG1 H 2 0.583 0.015 058.50 001.16 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 25 . 1 1 46 46 VAL HG2 H 2 0.617 0.013 054.10 001.22 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 26 . 1 1 53 53 VAL HG1 H 2 0.815 0.034 109.60 001.88 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 27 . 1 1 53 53 VAL HG2 H 2 0.830 0.025 109.80 001.79 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 28 . 1 1 55 55 ALA HB H 2 0.888 0.033 127.80 002.87 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 29 . 1 1 56 56 ALA HB H 2 0.878 0.025 058.60 001.03 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 30 . 1 1 58 58 VAL HG1 H 2 0.695 0.019 051.60 000.84 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 31 . 1 1 58 58 VAL HG2 H 2 0.734 0.028 058.00 001.50 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 32 . 1 1 61 61 LEU HD1 H 2 0.430 0.017 030.50 000.90 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 33 . 1 1 61 61 LEU HD2 H 2 0.395 0.034 036.00 001.47 . . . . .
. . . . . . . . . . . . . . . . 15144 1

stop_

@@ -3195,39 +3195,39 @@
_Order_param.Entry_ID
_Order_param.Order_parameter_list_ID

- 1 . 1 1 . 8 LEU HD1 H 2 0.629 0.016 021.00 000.70 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 2 . 1 1 . 8 LEU HD2 H 2 0.752 0.035 038.60 004.00 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 3 . 1 1 . 9 VAL HG1 H 2 0.757 0.020 069.40 001.10 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 4 . 1 1 . 9 VAL HG2 H 2 0.776 0.017 024.60 000.75 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 5 . 1 1 . 10 LEU HD1 H 2 0.695 0.070 046.00 006.05 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 6 . 1 1 . 10 LEU HD2 H 2 0.572 0.022 039.00 001.41 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 7 . 1 1 . 11 ALA HB H 2 0.910 0.034 095.70 000.87 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 8 . 1 1 . 12 LEU HD1 H 2 0.636 0.017 021.40 001.00 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 9 . 1 1 . 12 LEU HD2 H 2 0.542 0.103 043.50 004.62 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 10 . 1 1 . 23 VAL HG1 H 2 0.282 0.023 083.70 001.42 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 11 . 1 1 . 23 VAL HG2 H 2 0.301 0.013 079.20 000.82 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 12 . 1 1 . 24 THR HG2 H 2 0.890 0.026 061.70 001.46 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 13 . 1 1 . 25 MET HE H 2 0.776 0.021 009.80 000.84 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 14 . 1 1 . 30 ILE HG2 H 2 0.760 0.021 027.60 001.12 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 15 . 1 1 . 30 ILE HD1 H 2 0.291 0.010 028.30 000.87 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 16 . 1 1 . 32 THR HG2 H 2 0.677 0.052 060.90 003.24 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 17 . 1 1 . 33 LEU HD1 H 2 0.708 0.030 022.10 001.81 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 18 . 1 1 . 33 LEU HD2 H 2 0.740 0.013 029.30 001.07 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 19 . 1 1 . 34 LEU HD1 H 2 0.613 0.017 035.30 000.71 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 20 . 1 1 . 34 LEU HD2 H 2 0.570 0.029 038.60 002.75 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 21 . 1 1 . 37 THR HG2 H 2 0.569 0.025 048.40 001.64 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 22 . 1 1 . 44 VAL HG1 H 2 0.883 0.026 063.00 001.20 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 23 . 1 1 . 44 VAL HG2 H 2 0.796 0.018 058.70 001.66 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 24 . 1 1 . 46 VAL HG1 H 2 0.582 0.017 054.00 000.77 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 25 . 1 1 . 46 VAL HG2 H 2 0.593 0.016 047.50 000.89 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 26 . 1 1 . 53 VAL HG1 H 2 0.836 0.018 095.40 000.88 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 27 . 1 1 . 53 VAL HG2 H 2 0.797 0.027 095.20 002.13 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 28 . 1 1 . 55 ALA HB H 2 0.878 0.016 112.50 002.00 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 29 . 1 1 . 56 ALA HB H 2 0.852 0.032 050.70 000.96 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 30 . 1 1 . 58 VAL HG1 H 2 0.684 0.030 046.40 001.14 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 31 . 1 1 . 58 VAL HG2 H 2 0.773 0.013 049.60 001.00 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 32 . 1 1 . 61 LEU HD1 H 2 0.423 0.024 028.10 000.66 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 33 . 1 1 . 61 LEU HD2 H 2 0.372 0.048 033.20 001.83 . . . . . .
. . . . . . . . . . . . . . . 15144 1
+ 1 . 1 1 8 8 LEU HD1 H 2 0.629 0.016 021.00 000.70 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 2 . 1 1 8 8 LEU HD2 H 2 0.752 0.035 038.60 004.00 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 3 . 1 1 9 9 VAL HG1 H 2 0.757 0.020 069.40 001.10 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 4 . 1 1 9 9 VAL HG2 H 2 0.776 0.017 024.60 000.75 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 5 . 1 1 10 10 LEU HD1 H 2 0.695 0.070 046.00 006.05 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 6 . 1 1 10 10 LEU HD2 H 2 0.572 0.022 039.00 001.41 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 7 . 1 1 11 11 ALA HB H 2 0.910 0.034 095.70 000.87 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 8 . 1 1 12 12 LEU HD1 H 2 0.636 0.017 021.40 001.00 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 9 . 1 1 12 12 LEU HD2 H 2 0.542 0.103 043.50 004.62 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 10 . 1 1 23 23 VAL HG1 H 2 0.282 0.023 083.70 001.42 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 11 . 1 1 23 23 VAL HG2 H 2 0.301 0.013 079.20 000.82 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 12 . 1 1 24 24 THR HG2 H 2 0.890 0.026 061.70 001.46 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 13 . 1 1 25 25 MET HE H 2 0.776 0.021 009.80 000.84 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 14 . 1 1 30 30 ILE HG2 H 2 0.760 0.021 027.60 001.12 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 15 . 1 1 30 30 ILE HD1 H 2 0.291 0.010 028.30 000.87 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 16 . 1 1 32 32 THR HG2 H 2 0.677 0.052 060.90 003.24 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 17 . 1 1 33 33 LEU HD1 H 2 0.708 0.030 022.10 001.81 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 18 . 1 1 33 33 LEU HD2 H 2 0.740 0.013 029.30 001.07 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 19 . 1 1 34 34 LEU HD1 H 2 0.613 0.017 035.30 000.71 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 20 . 1 1 34 34 LEU HD2 H 2 0.570 0.029 038.60 002.75 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 21 . 1 1 37 37 THR HG2 H 2 0.569 0.025 048.40 001.64 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 22 . 1 1 44 44 VAL HG1 H 2 0.883 0.026 063.00 001.20 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 23 . 1 1 44 44 VAL HG2 H 2 0.796 0.018 058.70 001.66 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 24 . 1 1 46 46 VAL HG1 H 2 0.582 0.017 054.00 000.77 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 25 . 1 1 46 46 VAL HG2 H 2 0.593 0.016 047.50 000.89 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 26 . 1 1 53 53 VAL HG1 H 2 0.836 0.018 095.40 000.88 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 27 . 1 1 53 53 VAL HG2 H 2 0.797 0.027 095.20 002.13 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 28 . 1 1 55 55 ALA HB H 2 0.878 0.016 112.50 002.00 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 29 . 1 1 56 56 ALA HB H 2 0.852 0.032 050.70 000.96 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 30 . 1 1 58 58 VAL HG1 H 2 0.684 0.030 046.40 001.14 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 31 . 1 1 58 58 VAL HG2 H 2 0.773 0.013 049.60 001.00 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 32 . 1 1 61 61 LEU HD1 H 2 0.423 0.024 028.10 000.66 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 33 . 1 1 61 61 LEU HD2 H 2 0.372 0.048 033.20 001.83 . . . . .
. . . . . . . . . . . . . . . . 15144 1

stop_

@@ -3300,39 +3300,39 @@
_Order_param.Entry_ID
_Order_param.Order_parameter_list_ID

- 1 . 1 1 . 8 LEU HD1 H 2 0.575 0.016 021.70 001.05 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 2 . 1 1 . 8 LEU HD2 H 2 0.675 0.035 039.80 002.17 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 3 . 1 1 . 9 VAL HG1 H 2 0.733 0.017 061.90 001.22 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 4 . 1 1 . 9 VAL HG2 H 2 0.727 0.008 026.10 000.37 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 5 . 1 1 . 10 LEU HD1 H 2 0.679 0.054 040.70 004.92 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 6 . 1 1 . 10 LEU HD2 H 2 0.538 0.024 035.00 001.19 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 7 . 1 1 . 11 ALA HB H 2 0.909 0.034 089.50 001.28 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 8 . 1 1 . 12 LEU HD1 H 2 0.643 0.006 019.90 000.72 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 9 . 1 1 . 12 LEU HD2 H 2 0.503 0.084 040.50 003.22 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 10 . 1 1 . 23 VAL HG1 H 2 0.264 0.013 077.80 001.23 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 11 . 1 1 . 23 VAL HG2 H 2 0.271 0.007 072.70 000.68 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 12 . 1 1 . 24 THR HG2 H 2 0.873 0.020 054.80 002.09 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 13 . 1 1 . 25 MET HE H 2 0.776 0.023 009.20 000.81 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 14 . 1 1 . 30 ILE HG2 H 2 0.743 0.020 026.40 000.74 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 15 . 1 1 . 30 ILE HD1 H 2 0.258 0.006 027.20 000.34 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 16 . 1 1 . 32 THR HG2 H 2 0.669 0.047 055.10 002.35 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 17 . 1 1 . 33 LEU HD1 H 2 0.633 0.039 027.00 002.41 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 18 . 1 1 . 33 LEU HD2 H 2 0.708 0.012 027.90 001.12 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 19 . 1 1 . 34 LEU HD1 H 2 0.608 0.012 030.60 000.61 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 20 . 1 1 . 34 LEU HD2 H 2 0.543 0.037 037.40 001.45 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 21 . 1 1 . 37 THR HG2 H 2 0.560 0.027 045.10 001.05 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 22 . 1 1 . 44 VAL HG1 H 2 0.829 0.021 058.00 001.57 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 23 . 1 1 . 44 VAL HG2 H 2 0.775 0.018 053.80 000.98 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 24 . 1 1 . 46 VAL HG1 H 2 0.548 0.011 051.30 000.90 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 25 . 1 1 . 46 VAL HG2 H 2 0.596 0.011 044.60 000.53 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 26 . 1 1 . 53 VAL HG1 H 2 0.803 0.020 084.20 000.83 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 27 . 1 1 . 53 VAL HG2 H 2 0.801 0.021 087.20 001.79 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 28 . 1 1 . 55 ALA HB H 2 0.850 0.014 103.00 001.76 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 29 . 1 1 . 56 ALA HB H 2 0.852 0.021 046.10 000.88 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 30 . 1 1 . 58 VAL HG1 H 2 0.686 0.009 041.70 000.81 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 31 . 1 1 . 58 VAL HG2 H 2 0.768 0.022 043.10 001.15 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 32 . 1 1 . 61 LEU HD1 H 2 0.436 0.012 023.50 000.59 . . . . . .
. . . . . . . . . . . . . . . 15144 1
- 33 . 1 1 . 61 LEU HD2 H 2 0.427 0.026 024.70 002.86 . . . . . .
. . . . . . . . . . . . . . . 15144 1
+ 1 . 1 1 8 8 LEU HD1 H 2 0.575 0.016 021.70 001.05 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 2 . 1 1 8 8 LEU HD2 H 2 0.675 0.035 039.80 002.17 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 3 . 1 1 9 9 VAL HG1 H 2 0.733 0.017 061.90 001.22 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 4 . 1 1 9 9 VAL HG2 H 2 0.727 0.008 026.10 000.37 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 5 . 1 1 10 10 LEU HD1 H 2 0.679 0.054 040.70 004.92 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 6 . 1 1 10 10 LEU HD2 H 2 0.538 0.024 035.00 001.19 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 7 . 1 1 11 11 ALA HB H 2 0.909 0.034 089.50 001.28 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 8 . 1 1 12 12 LEU HD1 H 2 0.643 0.006 019.90 000.72 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 9 . 1 1 12 12 LEU HD2 H 2 0.503 0.084 040.50 003.22 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 10 . 1 1 23 23 VAL HG1 H 2 0.264 0.013 077.80 001.23 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 11 . 1 1 23 23 VAL HG2 H 2 0.271 0.007 072.70 000.68 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 12 . 1 1 24 24 THR HG2 H 2 0.873 0.020 054.80 002.09 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 13 . 1 1 25 25 MET HE H 2 0.776 0.023 009.20 000.81 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 14 . 1 1 30 30 ILE HG2 H 2 0.743 0.020 026.40 000.74 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 15 . 1 1 30 30 ILE HD1 H 2 0.258 0.006 027.20 000.34 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 16 . 1 1 32 32 THR HG2 H 2 0.669 0.047 055.10 002.35 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 17 . 1 1 33 33 LEU HD1 H 2 0.633 0.039 027.00 002.41 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 18 . 1 1 33 33 LEU HD2 H 2 0.708 0.012 027.90 001.12 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 19 . 1 1 34 34 LEU HD1 H 2 0.608 0.012 030.60 000.61 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 20 . 1 1 34 34 LEU HD2 H 2 0.543 0.037 037.40 001.45 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 21 . 1 1 37 37 THR HG2 H 2 0.560 0.027 045.10 001.05 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 22 . 1 1 44 44 VAL HG1 H 2 0.829 0.021 058.00 001.57 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 23 . 1 1 44 44 VAL HG2 H 2 0.775 0.018 053.80 000.98 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 24 . 1 1 46 46 VAL HG1 H 2 0.548 0.011 051.30 000.90 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 25 . 1 1 46 46 VAL HG2 H 2 0.596 0.011 044.60 000.53 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 26 . 1 1 53 53 VAL HG1 H 2 0.803 0.020 084.20 000.83 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 27 . 1 1 53 53 VAL HG2 H 2 0.801 0.021 087.20 001.79 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 28 . 1 1 55 55 ALA HB H 2 0.850 0.014 103.00 001.76 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 29 . 1 1 56 56 ALA HB H 2 0.852 0.021 046.10 000.88 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 30 . 1 1 58 58 VAL HG1 H 2 0.686 0.009 041.70 000.81 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 31 . 1 1 58 58 VAL HG2 H 2 0.768 0.022 043.10 001.15 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 32 . 1 1 61 61 LEU HD1 H 2 0.436 0.012 023.50 000.59 . . . . .
. . . . . . . . . . . . . . . . 15144 1
+ 33 . 1 1 61 61 LEU HD2 H 2 0.427 0.026 024.70 002.86 . . . . .
. . . . . . . . . . . . . . . . 15144 1

stop_

diff -urd ./bmr15183.str ../bmr3.1_files/bmr15183.str
--- ./bmr15183.str 2011-02-02 14:56:12.000000000 +0100
+++ ../bmr3.1_files/bmr15183.str 2011-02-03 19:58:40.000000000 +0100
@@ -1675,7 +1675,7 @@
86 . 1 2 94 94 ASP N N . 0.905 0.025 3.14E-11 6.25E-10 . . .
. . . . . . . . . . . . . . . . . . 15183 1
87 . 1 2 95 95 LYS N N . 0.948 0.019 1.77E-11 6.34E-10 . . .
. . . . . . . . . . . . . . . . . . 15183 1
88 . 1 2 96 96 ASP N N . 0.976 0.005 1.00E-09 1.15E-10 . . .
. . . . . . . . . . . . . . . . . . 15183 1
- 89 . 1 2 97 97 ASN N N . 0.986 0.011 5.00E-14 5.73E-10 . . .
. . . . . . . . . . . . . . . . . . 15183 1
+ 89 . 1 2 98 98 ASN N N . 0.986 0.011 5.00E-14 5.73E-10 . . .
. . . . . . . . . . . . . . . . . . 15183 1
90 . 1 2 99 99 GLY N N . 0.967 0.012 1.77E-11 2.90E-10 . . .
. . . . . . . . . . . . . . . . . . 15183 1
91 . 1 2 100 100 TYR N N . 0.901 0.018 9.83E-12 8.12E-11 . . .
. . . . . . . . . . . . . . . . . . 15183 1
92 . 1 2 101 101 ILE N N . 0.976 0.018 1.57E-11 5.03E-11 . . .
. . . . . . . . . . . . . . . . . . 15183 1
@@ -1688,7 +1688,7 @@
99 . 1 2 109 109 VAL N N . 0.939 0.003 9.55E-10 2.78E-11 . . .
. . . . . . . . . . . . . . . . . . 15183 1
100 . 1 2 110 110 MET N N . 0.939 0.01 6.85E-11 2.17E-11 . . .
. . . . . . . . . . . . . . . . . . 15183 1
101 . 1 2 111 111 THR N N . 0.957 0.011 4.31E-11 2.25E-11 . . .
. . . . . . . . . . . . . . . . . . 15183 1
- 102 . 1 2 113 113 ASN N N . 0.962 0.005 1.00E-09 7.97E-11 . . .
. . . . . . . . . . . . . . . . . . 15183 1
+ 102 . 1 2 112 112 ASN N N . 0.962 0.005 1.00E-09 7.97E-11 . . .
. . . . . . . . . . . . . . . . . . 15183 1
103 . 1 2 114 114 GLY N N . 0.948 0.002 1.00E-09 0.00E+00 . . .
. . . . . . . . . . . . . . . . . . 15183 1
104 . 1 2 115 115 GLU N N . 0.768 0.009 4.51E-11 2.55E-12 . . .
. . . . . . . . . . . . . . . . . . 15183 1
105 . 1 2 116 116 LYS N N . 0.844 0.009 3.53E-11 3.11E-12 . . .
. . . . . . . . . . . . . . . . . . 15183 1
@@ -1792,77 +1792,76 @@
_Order_param.Entry_ID
_Order_param.Order_parameter_list_ID

- 1 . 1 2 4 4 LEU CD1 C . 0.341 0.01 4.65E-11 2.08E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 2 . 1 2 4 4 LEU CD2 C . 0.348 0.007 3.21E-11 9.68E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 3 . 1 2 9 9 ILE CD1 C . 0.405 0.006 2.02E-11 6.52E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 4 . 1 2 9 9 ILE CG2 C . 0.708 0.011 2.71E-11 9.01E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 5 . 1 2 10 10 ALA CB C . 0.871 0.016 3.27E-11 9.90E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 6 . 1 2 15 15 ALA CB C . 0.899 0.044 7.73E-11 5.13E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 7 . 1 2 18 18 LEU CD1 C . 0.313 0.006 3.84E-11 1.32E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 8 . 1 2 18 18 LEU CD2 C . 0.299 0.022 5.91E-11 5.10E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 9 . 1 2 27 27 ILE CD1 C . 0.751 0.048 2.58E-11 3.44E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 10 . 1 2 27 27 ILE CG2 C . 0.843 0.034 3.40E-11 2.40E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 11 . 1 2 28 28 THR CG2 C . 0.829 0.027 1.09E-10 5.52E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 12 . 1 2 29 29 THR CG2 C . 0.306 0.005 7.54E-11 1.43E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 13 . 1 2 32 32 LEU CD1 C . 0.666 0.039 4.21E-11 3.86E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 14 . 1 2 32 32 LEU CD2 C . 0.659 0.051 4.90E-11 5.76E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 15 . 1 2 34 34 THR CG2 C . 0.595 0.013 5.66E-11 1.64E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 16 . 1 2 35 35 VAL CG1 C . 0.793 0.028 5.72E-11 2.67E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 17 . 1 2 35 35 VAL CG2 C . 0.744 0.024 2.52E-11 1.67E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 18 . 1 2 36 36 MET CE C . 0.39 0.004 1.01E-11 3.85E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 19 . 1 2 39 39 LEU CD1 C . 0.553 0.027 5.53E-11 4.25E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 20 . 1 2 39 39 LEU CD2 C . 0.595 0.024 2.83E-11 2.06E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 21 . 1 2 44 44 THR CG2 C . 0.369 0.006 5.85E-11 1.27E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 22 . 1 2 46 46 ALA CB C . 0.786 0.011 4.40E-11 1.03E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 23 . 1 2 48 48 LEU CD1 C . 0.68 0.047 5.91E-11 6.06E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 24 . 1 2 51 51 MET CE C . 0.652 0.009 1.14E-11 6.52E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 25 . 1 2 52 52 ILE CD1 C . 0.263 0.006 2.33E-11 1.05E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 26 . 1 2 52 52 ILE CG2 C . 0.786 0.018 4.03E-11 1.46E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 27 . 1 2 55 55 VAL CG1 C . 0.602 0.026 3.77E-11 2.10E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 28 . 1 2 55 55 VAL CG2 C . 0.779 0.03 5.78E-11 3.24E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 29 . 1 2 57 57 ALA CB C . 0.864 0.016 4.28E-11 1.15E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 30 . 1 2 63 63 ILE CD1 C . 0.602 0.029 4.28E-11 3.26E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 31 . 1 2 63 63 ILE CG2 C . 0.786 0.036 2.77E-11 2.40E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 32 . 1 2 69 69 LEU CD1 C . 0.228 0.012 3.33E-11 2.61E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 33 . 1 2 69 69 LEU CD2 C . 0.171 0.009 4.47E-11 2.88E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 34 . 1 2 70 70 THR CG2 C . 0.553 0.008 4.97E-11 1.01E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 35 . 1 2 71 71 MET CE C . 0.39 0.005 2.14E-11 5.86E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 36 . 1 2 72 72 MET CE C . 0.383 0.004 1.33E-11 4.93E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 37 . 1 2 73 73 ALA CB C . 0.864 0.018 3.77E-11 1.30E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 38 . 1 2 76 76 MET CE C . 0.285 0.004 1.33E-11 3.13E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 39 . 1 2 85 85 ILE CD1 C . 0.617 0.014 1.64E-11 1.14E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 40 . 1 2 85 85 ILE CG2 C . 0.8 0.022 2.08E-11 1.34E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 41 . 1 2 91 91 VAL CG2 C . 0.814 0.022 3.15E-11 1.61E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 42 . 1 2 100 100 ILE CD1 C . 0.829 0.048 2.14E-11 2.92E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 43 . 1 2 100 100 ILE CG2 C . 0.836 0.031 3.09E-11 2.06E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 44 . 1 2 102 102 ALA CB C . 0.885 0.022 4.59E-11 1.57E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 45 . 1 2 103 103 ALA CB C . 0.885 0.019 4.34E-11 1.36E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 46 . 1 2 105 105 LEU CD1 C . 0.108 0.004 2.77E-11 6.08E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 47 . 1 2 105 105 LEU CD2 C . 0.186 0.004 3.71E-11 8.78E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 48 . 1 2 108 108 VAL CG1 C . 0.313 0.006 5.28E-11 1.26E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 49 . 1 2 108 108 VAL CG2 C . 0.292 0.004 3.96E-11 8.37E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 50 . 1 2 109 109 MET CE C . 0.595 0.005 1.52E-11 4.21E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 51 . 1 2 110 110 THR CG2 C . 0.433 0.004 5.41E-11 7.01E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 52 . 1 2 112 112 LEU CD1 C . 0.426 0.018 6.53E-11 4.46E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 53 . 1 2 112 112 LEU CD2 C . 0.398 0.012 4.21E-11 2.36E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 54 . 1 2 116 116 LEU CD1 C . 0.518 0.013 9.30E-11 3.29E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 55 . 1 2 116 116 LEU CD2 C . 0.574 0.016 7.73E-11 3.03E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 56 . 1 2 121 121 VAL CG1 C . 0.758 0.016 2.71E-11 1.18E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 57 . 1 2 121 121 VAL CG2 C . 0.779 0.023 2.90E-11 1.51E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 58 . 1 2 124 124 MET CE C . 0.878 0.023 5.12E-12 1.01E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 59 . 1 2 125 125 ILE CD1 C . 0.277 0.005 2.33E-11 8.00E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 60 . 1 2 125 125 ILE CG2 C . 0.843 0.018 2.21E-11 1.02E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 61 . 1 2 128 128 ALA CB C . 0.963 0.045 8.92E-11 5.56E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 62 . 1 2 130 130 ILE CD1 C . 0.32 0.005 2.58E-11 5.77E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 63 . 1 2 130 130 ILE CG2 C . 0.525 0.005 3.71E-11 6.17E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 64 . 1 2 136 136 VAL CG1 C . 0.504 0.013 5.22E-11 2.12E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 65 . 1 2 136 136 VAL CG2 C . 0.546 0.011 5.59E-11 1.96E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 66 . 1 2 142 142 VAL CG1 C . 0.532 0.008 6.22E-11 1.16E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 67 . 1 2 142 142 VAL CG2 C . 0.546 0.009 2.39E-11 8.92E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 68 . 1 2 144 144 MET CE C . 0.504 0.005 1.20E-11 5.46E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 69 . 1 2 145 145 MET CE C . 0.348 0.005 2.02E-11 3.37E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 70 . 1 2 146 146 THR CG2 C . 0.511 0.008 4.97E-11 1.12E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
- 71 . 1 2 147 147 ALA CB C . 0.412 0.005 4.15E-11 4.30E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 1 . 1 2 5 5 LEU CD1 C . 0.341 0.01 4.65E-11 2.08E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 2 . 1 2 5 5 LEU CD2 C . 0.348 0.007 3.21E-11 9.68E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 3 . 1 2 10 10 ILE CD1 C . 0.405 0.006 2.02E-11 6.52E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 4 . 1 2 10 10 ILE CG2 C . 0.708 0.011 2.71E-11 9.01E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 5 . 1 2 11 11 ALA CB C . 0.871 0.016 3.27E-11 9.90E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 6 . 1 2 16 16 ALA CB C . 0.899 0.044 7.73E-11 5.13E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 7 . 1 2 19 19 LEU CD1 C . 0.313 0.006 3.84E-11 1.32E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 8 . 1 2 19 19 LEU CD2 C . 0.299 0.022 5.91E-11 5.10E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 9 . 1 2 28 28 ILE CD1 C . 0.751 0.048 2.58E-11 3.44E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 10 . 1 2 28 28 ILE CG2 C . 0.843 0.034 3.40E-11 2.40E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 11 . 1 2 29 29 THR CG2 C . 0.829 0.027 1.09E-10 5.52E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 12 . 1 2 30 30 THR CG2 C . 0.306 0.005 7.54E-11 1.43E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 13 . 1 2 33 33 LEU CD1 C . 0.666 0.039 4.21E-11 3.86E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 14 . 1 2 33 33 LEU CD2 C . 0.659 0.051 4.90E-11 5.76E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 15 . 1 2 35 35 THR CG2 C . 0.595 0.013 5.66E-11 1.64E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 16 . 1 2 36 36 VAL CG1 C . 0.793 0.028 5.72E-11 2.67E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 17 . 1 2 36 36 VAL CG2 C . 0.744 0.024 2.52E-11 1.67E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 18 . 1 2 37 37 MET CE C . 0.39 0.004 1.01E-11 3.85E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 19 . 1 2 40 40 LEU CD1 C . 0.553 0.027 5.53E-11 4.25E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 20 . 1 2 40 40 LEU CD2 C . 0.595 0.024 2.83E-11 2.06E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 21 . 1 2 45 45 THR CG2 C . 0.369 0.006 5.85E-11 1.27E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 22 . 1 2 47 47 ALA CB C . 0.786 0.011 4.40E-11 1.03E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 23 . 1 2 49 49 LEU CD1 C . 0.68 0.047 5.91E-11 6.06E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 24 . 1 2 52 52 MET CE C . 0.652 0.009 1.14E-11 6.52E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 25 . 1 2 53 53 ILE CD1 C . 0.263 0.006 2.33E-11 1.05E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 26 . 1 2 53 53 ILE CG2 C . 0.786 0.018 4.03E-11 1.46E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 27 . 1 2 56 56 VAL CG1 C . 0.602 0.026 3.77E-11 2.10E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 28 . 1 2 56 56 VAL CG2 C . 0.779 0.03 5.78E-11 3.24E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 29 . 1 2 58 58 ALA CB C . 0.864 0.016 4.28E-11 1.15E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 30 . 1 2 64 64 ILE CD1 C . 0.602 0.029 4.28E-11 3.26E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 31 . 1 2 64 64 ILE CG2 C . 0.786 0.036 2.77E-11 2.40E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 32 . 1 2 70 70 LEU CD1 C . 0.228 0.012 3.33E-11 2.61E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 33 . 1 2 70 70 LEU CD2 C . 0.171 0.009 4.47E-11 2.88E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 34 . 1 2 71 71 THR CG2 C . 0.553 0.008 4.97E-11 1.01E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 35 . 1 2 72 72 MET CE C . 0.39 0.005 2.14E-11 5.86E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 36 . 1 2 73 73 MET CE C . 0.383 0.004 1.33E-11 4.93E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 37 . 1 2 74 74 ALA CB C . 0.864 0.018 3.77E-11 1.30E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 38 . 1 2 77 77 MET CE C . 0.285 0.004 1.33E-11 3.13E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 39 . 1 2 86 86 ILE CD1 C . 0.617 0.014 1.64E-11 1.14E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 40 . 1 2 86 86 ILE CG2 C . 0.8 0.022 2.08E-11 1.34E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 41 . 1 2 92 92 VAL CG2 C . 0.814 0.022 3.15E-11 1.61E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 42 . 1 2 101 101 ILE CD1 C . 0.829 0.048 2.14E-11 2.92E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 43 . 1 2 101 101 ILE CG2 C . 0.836 0.031 3.09E-11 2.06E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 44 . 1 2 103 103 ALA CB C . 0.885 0.022 4.59E-11 1.57E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 45 . 1 2 104 104 ALA CB C . 0.885 0.019 4.34E-11 1.36E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 46 . 1 2 106 106 LEU CD1 C . 0.108 0.004 2.77E-11 6.08E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 47 . 1 2 106 106 LEU CD2 C . 0.186 0.004 3.71E-11 8.78E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 48 . 1 2 109 109 VAL CG1 C . 0.313 0.006 5.28E-11 1.26E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 49 . 1 2 109 109 VAL CG2 C . 0.292 0.004 3.96E-11 8.37E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 50 . 1 2 110 110 MET CE C . 0.595 0.005 1.52E-11 4.21E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 51 . 1 2 111 111 THR CG2 C . 0.433 0.004 5.41E-11 7.01E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 52 . 1 2 113 113 LEU CD1 C . 0.426 0.018 6.53E-11 4.46E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 53 . 1 2 113 113 LEU CD2 C . 0.398 0.012 4.21E-11 2.36E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 54 . 1 2 117 117 LEU CD1 C . 0.518 0.013 9.30E-11 3.29E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 55 . 1 2 117 117 LEU CD2 C . 0.574 0.016 7.73E-11 3.03E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 56 . 1 2 122 122 VAL CG1 C . 0.758 0.016 2.71E-11 1.18E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 57 . 1 2 122 122 VAL CG2 C . 0.779 0.023 2.90E-11 1.51E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 58 . 1 2 125 125 MET CE C . 0.878 0.023 5.12E-12 1.01E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 59 . 1 2 126 126 ILE CD1 C . 0.277 0.005 2.33E-11 8.00E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 60 . 1 2 126 126 ILE CG2 C . 0.843 0.018 2.21E-11 1.02E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 62 . 1 2 131 131 ILE CD1 C . 0.32 0.005 2.58E-11 5.77E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 63 . 1 2 131 131 ILE CG2 C . 0.525 0.005 3.71E-11 6.17E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 64 . 1 2 137 137 VAL CG1 C . 0.504 0.013 5.22E-11 2.12E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 65 . 1 2 137 137 VAL CG2 C . 0.546 0.011 5.59E-11 1.96E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 66 . 1 2 143 143 VAL CG1 C . 0.532 0.008 6.22E-11 1.16E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 67 . 1 2 143 143 VAL CG2 C . 0.546 0.009 2.39E-11 8.92E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 68 . 1 2 145 145 MET CE C . 0.504 0.005 1.20E-11 5.46E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 69 . 1 2 146 146 MET CE C . 0.348 0.005 2.02E-11 3.37E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 70 . 1 2 147 147 THR CG2 C . 0.511 0.008 4.97E-11 1.12E-12 . .
. . . . . . . . . . . . . . . . . . . 15183 2
+ 71 . 1 2 148 148 ALA CB C . 0.412 0.005 4.15E-11 4.30E-13 . .
. . . . . . . . . . . . . . . . . . . 15183 2

stop_

diff -urd ./bmr15186.str ../bmr3.1_files/bmr15186.str
--- ./bmr15186.str 2011-02-02 14:56:22.000000000 +0100
+++ ../bmr3.1_files/bmr15186.str 2011-02-03 17:47:19.000000000 +0100
@@ -1689,8 +1689,9 @@
_Order_parameter_list.ID 2
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions_1
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units s
+ _Order_parameter_list.Tau_f_val_units s
+ _Order_parameter_list.Tau_s_val_units s
_Order_parameter_list.Details 'NMR derived
side-chain model-free squared generalized order parameters for the
symmetry axis of methyl groups of CaM in complex with smMLCKp
determined with relaxation data obtained at 500 and 600 MHz (1H).'
_Order_parameter_list.Text_data_format .
_Order_parameter_list.Text_data .
diff -urd ./bmr15187.str ../bmr3.1_files/bmr15187.str
--- ./bmr15187.str 2011-02-02 14:56:25.000000000 +0100
+++ ../bmr3.1_files/bmr15187.str 2011-02-03 17:50:16.000000000 +0100
@@ -599,7 +599,7 @@
126 125 ILE . 15187 1
127 126 ARG . 15187 1
128 127 GLU . 15187 1
- 129 128 SER . 15187 1
+ 129 128 ALA . 15187 1
130 129 ASP . 15187 1
131 130 ILE . 15187 1
132 131 ASP . 15187 1
@@ -1420,8 +1420,9 @@
_Order_parameter_list.ID 1
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions_1
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units s
+ _Order_parameter_list.Tau_f_val_units s
+ _Order_parameter_list.Tau_s_val_units s
_Order_parameter_list.Details
;
NMR derived backbone N-H bond vector model-free squared generalized
order
@@ -1624,8 +1625,9 @@
_Order_parameter_list.ID 2
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions_1
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units s
+ _Order_parameter_list.Tau_f_val_units s
+ _Order_parameter_list.Tau_s_val_units s
_Order_parameter_list.Details 'NMR derived
side-chain model-free squared generalized order parameters for the
symmetry axis of methyl groups of CaM in complex'
_Order_parameter_list.Text_data_format .
_Order_parameter_list.Text_data .
diff -urd ./bmr15188.str ../bmr3.1_files/bmr15188.str
--- ./bmr15188.str 2011-02-02 14:56:37.000000000 +0100
+++ ../bmr3.1_files/bmr15188.str 2011-02-03 17:47:59.000000000 +0100
@@ -1263,8 +1263,9 @@
_Order_parameter_list.ID 1
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions_1
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units s
+ _Order_parameter_list.Tau_f_val_units s
+ _Order_parameter_list.Tau_s_val_units s
_Order_parameter_list.Details 'NMR derived
backbone N-H bond vector model-free squared generalized order
parameters for calcium-saturated CaM determined at 500 and 600 MHz
(1H)'
_Order_parameter_list.Text_data_format .
_Order_parameter_list.Text_data .
@@ -1428,8 +1429,9 @@
_Order_parameter_list.ID 2
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions_1
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units s
+ _Order_parameter_list.Tau_f_val_units s
+ _Order_parameter_list.Tau_s_val_units s
_Order_parameter_list.Details 'NMR derived
side-chain model-free squared generalized order parameters for the
symmetry axis of methyl groups of calcium-saturated CaM determined
with relaxation data obtained at 500 and 600 MHz (1H).'
_Order_parameter_list.Text_data_format .
_Order_parameter_list.Text_data .
diff -urd ./bmr15230.str ../bmr3.1_files/bmr15230.str
--- ./bmr15230.str 2011-02-02 14:57:31.000000000 +0100
+++ ../bmr3.1_files/bmr15230.str 2011-02-14 17:48:53.000000000 +0100
@@ -4634,133 +4634,133 @@
_Heteronucl_NOE.Entry_ID
_Heteronucl_NOE.Heteronucl_NOE_list_ID

- 1 . 1 1 14 14 ALA H H . . 1 1 14 14 ALA N N . 0.537 0.081
. . . 13 ALA N . 13 ALA H 15230 .
- 2 . 1 1 16 16 HIS H H . . 1 1 16 16 HIS N N . 0.732 0.064
. . . 15 HIS N . 15 HIS H 15230 .
- 3 . 1 1 17 17 LYS H H . . 1 1 17 17 LYS N N . 0.891 0.074
. . . 16 LYS N . 16 LYS H 15230 .
- 4 . 1 1 18 18 VAL H H . . 1 1 18 18 VAL N N . 0.771 0.062
. . . 17 VAL N . 17 VAL H 15230 .
- 5 . 1 1 19 19 ILE H H . . 1 1 19 19 ILE N N . 0.837 0.071
. . . 18 ILE N . 18 ILE H 15230 .
- 6 . 1 1 20 20 MET H H . . 1 1 20 20 MET N N . 0.889 0.084
. . . 19 MET N . 19 MET H 15230 .
- 7 . 1 1 21 21 VAL H H . . 1 1 21 21 VAL N N . 0.819 0.050
. . . 20 VAL N . 20 VAL H 15230 .
- 8 . 1 1 22 22 GLY H H . . 1 1 22 22 GLY N N . 0.488 0.091
. . . 21 GLY N . 21 GLY H 15230 .
- 9 . 1 1 24 24 GLY H H . . 1 1 24 24 GLY N N . 0.851 0.067
. . . 23 GLY N . 23 GLY H 15230 .
- 10 . 1 1 25 25 GLY H H . . 1 1 25 25 GLY N N . 0.708 0.110
. . . 24 GLY N . 24 GLY H 15230 .
- 11 . 1 1 26 26 VAL H H . . 1 1 26 26 VAL N N . 0.940 0.066
. . . 25 VAL N . 25 VAL H 15230 .
- 12 . 1 1 27 27 GLY H H . . 1 1 27 27 GLY N N . 0.694 0.057
. . . 26 GLY N . 26 GLY H 15230 .
- 13 . 1 1 28 28 LYS H H . . 1 1 28 28 LYS N N . 0.901 0.109
. . . 27 LYS N . 27 LYS H 15230 .
- 14 . 1 1 29 29 SER H H . . 1 1 29 29 SER N N . 0.896 0.082
. . . 28 SER N . 28 SER H 15230 .
- 15 . 1 1 31 31 LEU H H . . 1 1 31 31 LEU N N . 0.834 0.052
. . . 30 LEU N . 30 LEU H 15230 .
- 16 . 1 1 32 32 THR H H . . 1 1 32 32 THR N N . 0.756 0.064
. . . 31 THR N . 31 THR H 15230 .
- 17 . 1 1 33 33 LEU H H . . 1 1 33 33 LEU N N . 0.854 0.109
. . . 32 LEU N . 32 LEU H 15230 .
- 18 . 1 1 34 34 GLN H H . . 1 1 34 34 GLN N N . 0.820 0.058
. . . 33 GLN N . 33 GLN H 15230 .
- 19 . 1 1 36 36 MET H H . . 1 1 36 36 MET N N . 0.677 0.063
. . . 35 MET N . 35 MET H 15230 .
- 20 . 1 1 37 37 TYR H H . . 1 1 37 37 TYR N N . 0.833 0.056
. . . 36 TYR N . 36 TYR H 15230 .
- 21 . 1 1 38 38 ASP H H . . 1 1 38 38 ASP N N . 0.873 0.051
. . . 37 ASP N . 37 ASP H 15230 .
- 22 . 1 1 39 39 GLU H H . . 1 1 39 39 GLU N N . 0.778 0.048
. . . 38 GLU N . 38 GLU H 15230 .
- 23 . 1 1 40 40 PHE H H . . 1 1 40 40 PHE N N . 0.644 0.040
. . . 39 PHE N . 39 PHE H 15230 .
- 24 . 1 1 41 41 VAL H H . . 1 1 41 41 VAL N N . 0.758 0.082
. . . 40 VAL N . 40 VAL H 15230 .
- 25 . 1 1 42 42 GLU H H . . 1 1 42 42 GLU N N . 0.669 0.061
. . . 41 GLU N . 41 GLU H 15230 .
- 26 . 1 1 52 52 TYR H H . . 1 1 52 52 TYR N N . 0.826 0.068
. . . 51 TYR N . 51 TYR H 15230 .
- 27 . 1 1 53 53 ARG H H . . 1 1 53 53 ARG N N . 0.764 0.044
. . . 52 ARG N . 52 ARG H 15230 .
- 28 . 1 1 54 54 LYS H H . . 1 1 54 54 LYS N N . 0.757 0.049
. . . 53 LYS N . 53 LYS H 15230 .
- 29 . 1 1 55 55 LYS H H . . 1 1 55 55 LYS N N . 0.751 0.043
. . . 54 LYS N . 54 LYS H 15230 .
- 30 . 1 1 56 56 VAL H H . . 1 1 56 56 VAL N N . 0.738 0.044
. . . 55 VAL N . 55 VAL H 15230 .
- 31 . 1 1 57 57 VAL H H . . 1 1 57 57 VAL N N . 0.774 0.040
. . . 56 VAL N . 56 VAL H 15230 .
- 32 . 1 1 58 58 LEU H H . . 1 1 58 58 LEU N N . 0.860 0.060
. . . 57 LEU N . 57 LEU H 15230 .
- 33 . 1 1 60 60 GLY H H . . 1 1 60 60 GLY N N . 0.821 0.064
. . . 59 GLY N . 59 GLY H 15230 .
- 34 . 1 1 61 61 GLU H H . . 1 1 61 61 GLU N N . 0.813 0.037
. . . 60 GLU N . 60 GLU H 15230 .
- 35 . 1 1 62 62 GLU H H . . 1 1 62 62 GLU N N . 0.745 0.045
. . . 61 GLU N . 61 GLU H 15230 .
- 36 . 1 1 63 63 VAL H H . . 1 1 63 63 VAL N N . 0.766 0.069
. . . 62 VAL N . 62 VAL H 15230 .
- 37 . 1 1 64 64 GLN H H . . 1 1 64 64 GLN N N . 0.769 0.054
. . . 63 GLN N . 63 GLN H 15230 .
- 38 . 1 1 65 65 ILE H H . . 1 1 65 65 ILE N N . 0.782 0.060
. . . 64 ILE N . 64 ILE H 15230 .
- 39 . 1 1 66 66 ASP H H . . 1 1 66 66 ASP N N . 0.758 0.063
. . . 65 ASP N . 65 ASP H 15230 .
- 40 . 1 1 67 67 ILE H H . . 1 1 67 67 ILE N N . 0.788 0.061
. . . 66 ILE N . 66 ILE H 15230 .
- 41 . 1 1 68 68 LEU H H . . 1 1 68 68 LEU N N . 0.797 0.065
. . . 67 LEU N . 67 LEU H 15230 .
- 42 . 1 1 73 73 LEU H H . . 1 1 73 73 LEU N N . 0.792 0.063
. . . 72 LEU N . 72 LEU H 15230 .
- 43 . 1 1 78 78 ALA H H . . 1 1 78 78 ALA N N . 0.664 0.079
. . . 77 ALA N . 77 ALA H 15230 .
- 44 . 1 1 79 79 ILE H H . . 1 1 79 79 ILE N N . 0.755 0.063
. . . 78 ILE N . 78 ILE H 15230 .
- 45 . 1 1 81 81 ASP H H . . 1 1 81 81 ASP N N . 0.766 0.065
. . . 80 ASP N . 80 ASP H 15230 .
- 46 . 1 1 82 82 ASN H H . . 1 1 82 82 ASN N N . 0.778 0.124
. . . 81 ASN N . 81 ASN H 15230 .
- 47 . 1 1 83 83 TYR H H . . 1 1 83 83 TYR N N . 0.838 0.125
. . . 82 TYR N . 82 TYR H 15230 .
- 48 . 1 1 84 84 PHE H H . . 1 1 84 84 PHE N N . 0.695 0.062
. . . 83 PHE N . 83 PHE H 15230 .
- 49 . 1 1 86 86 SER H H . . 1 1 86 86 SER N N . 0.612 0.068
. . . 85 SER N . 85 SER H 15230 .
- 50 . 1 1 87 87 GLY H H . . 1 1 87 87 GLY N N . 0.776 0.056
. . . 86 GLY N . 86 GLY H 15230 .
- 51 . 1 1 88 88 GLU H H . . 1 1 88 88 GLU N N . 0.766 0.087
. . . 87 GLU N . 87 GLU H 15230 .
- 52 . 1 1 89 89 GLY H H . . 1 1 89 89 GLY N N . 0.783 0.046
. . . 88 GLY N . 88 GLY H 15230 .
- 53 . 1 1 92 92 LEU H H . . 1 1 92 92 LEU N N . 0.727 0.056
. . . 91 LEU N . 91 LEU H 15230 .
- 54 . 1 1 93 93 VAL H H . . 1 1 93 93 VAL N N . 0.832 0.061
. . . 92 VAL N . 92 VAL H 15230 .
- 55 . 1 1 94 94 PHE H H . . 1 1 94 94 PHE N N . 0.892 0.063
. . . 93 PHE N . 93 PHE H 15230 .
- 56 . 1 1 96 96 ILE H H . . 1 1 96 96 ILE N N . 0.881 0.069
. . . 95 ILE N . 95 ILE H 15230 .
- 57 . 1 1 97 97 THR H H . . 1 1 97 97 THR N N . 0.803 0.058
. . . 96 THR N . 96 THR H 15230 .
- 58 . 1 1 98 98 GLU H H . . 1 1 98 98 GLU N N . 0.789 0.039
. . . 97 GLU N . 97 GLU H 15230 .
- 59 . 1 1 101 101 SER H H . . 1 1 101 101 SER N N . 0.924 0.066
. . . 100 SER N . 100 SER H 15230 .
- 60 . 1 1 102 102 PHE H H . . 1 1 102 102 PHE N N . 0.956 0.072
. . . 101 PHE N . 101 PHE H 15230 .
- 61 . 1 1 104 104 ALA H H . . 1 1 104 104 ALA N N . 0.838 0.039
. . . 103 ALA N . 103 ALA H 15230 .
- 62 . 1 1 105 105 THR H H . . 1 1 105 105 THR N N . 0.802 0.047
. . . 104 THR N . 104 THR H 15230 .
- 63 . 1 1 107 107 GLU H H . . 1 1 107 107 GLU N N . 0.829 0.045
. . . 106 GLU N . 106 GLU H 15230 .
- 64 . 1 1 108 108 PHE H H . . 1 1 108 108 PHE N N . 0.842 0.054
. . . 107 PHE N . 107 PHE H 15230 .
- 65 . 1 1 110 110 GLU H H . . 1 1 110 110 GLU N N . 0.817 0.047
. . . 109 GLU N . 109 GLU H 15230 .
- 66 . 1 1 111 111 GLN H H . . 1 1 111 111 GLN N N . 0.749 0.046
. . . 110 GLN N . 110 GLN H 15230 .
- 67 . 1 1 112 112 ILE H H . . 1 1 112 112 ILE N N . 0.824 0.064
. . . 111 ILE N . 111 ILE H 15230 .
- 68 . 1 1 113 113 LEU H H . . 1 1 113 113 LEU N N . 0.813 0.056
. . . 112 LEU N . 112 LEU H 15230 .
- 69 . 1 1 114 114 ARG H H . . 1 1 114 114 ARG N N . 0.751 0.041
. . . 113 ARG N . 113 ARG H 15230 .
- 70 . 1 1 115 115 VAL H H . . 1 1 115 115 VAL N N . 0.751 0.059
. . . 114 VAL N . 114 VAL H 15230 .
- 71 . 1 1 116 116 LYS H H . . 1 1 116 116 LYS N N . 0.797 0.051
. . . 115 LYS N . 115 LYS H 15230 .
- 72 . 1 1 117 117 ALA H H . . 1 1 117 117 ALA N N . 0.572 0.035
. . . 116 ALA N . 116 ALA H 15230 .
- 73 . 1 1 118 118 GLU H H . . 1 1 118 118 GLU N N . 0.615 0.040
. . . 117 GLU N . 117 GLU H 15230 .
- 74 . 1 1 120 120 ASP H H . . 1 1 120 120 ASP N N . 0.522 0.045
. . . 119 ASP N . 119 ASP H 15230 .
- 75 . 1 1 121 121 LYS H H . . 1 1 121 121 LYS N N . 0.502 0.026
. . . 120 LYS N . 120 LYS H 15230 .
- 76 . 1 1 122 122 ILE H H . . 1 1 122 122 ILE N N . 0.553 0.050
. . . 121 ILE N . 121 ILE H 15230 .
- 77 . 1 1 124 124 LEU H H . . 1 1 124 124 LEU N N . 0.795 0.050
. . . 123 LEU N . 123 LEU H 15230 .
- 78 . 1 1 126 126 VAL H H . . 1 1 126 126 VAL N N . 0.703 0.043
. . . 125 VAL N . 125 VAL H 15230 .
- 79 . 1 1 127 127 VAL H H . . 1 1 127 127 VAL N N . 0.820 0.058
. . . 126 VAL N . 126 VAL H 15230 .
- 80 . 1 1 128 128 GLY H H . . 1 1 128 128 GLY N N . 0.788 0.070
. . . 127 GLY N . 127 GLY H 15230 .
- 81 . 1 1 129 129 ASN H H . . 1 1 129 129 ASN N N . 0.807 0.052
. . . 128 ASN N . 128 ASN H 15230 .
- 82 . 1 1 130 130 LYS H H . . 1 1 130 130 LYS N N . 0.769 0.069
. . . 129 LYS N . 129 LYS H 15230 .
- 83 . 1 1 131 131 SER H H . . 1 1 131 131 SER N N . 0.851 0.058
. . . 130 SER N . 130 SER H 15230 .
- 84 . 1 1 132 132 ASP H H . . 1 1 132 132 ASP N N . 0.806 0.056
. . . 131 ASP N . 131 ASP H 15230 .
- 85 . 1 1 133 133 LEU H H . . 1 1 133 133 LEU N N . 0.813 0.054
. . . 132 LEU N . 132 LEU H 15230 .
- 86 . 1 1 134 134 GLU H H . . 1 1 134 134 GLU N N . 0.781 0.038
. . . 133 GLU N . 133 GLU H 15230 .
- 87 . 1 1 135 135 GLU H H . . 1 1 135 135 GLU N N . 0.852 0.057
. . . 134 GLU N . 134 GLU H 15230 .
- 88 . 1 1 136 136 ARG H H . . 1 1 136 136 ARG N N . 0.824 0.050
. . . 135 ARG N . 135 ARG H 15230 .
- 89 . 1 1 137 137 ARG H H . . 1 1 137 137 ARG N N . 0.902 0.044
. . . 136 ARG N . 136 ARG H 15230 .
- 90 . 1 1 138 138 GLN H H . . 1 1 138 138 GLN N N . 0.736 0.104
. . . 137 GLN N . 137 GLN H 15230 .
- 91 . 1 1 139 139 VAL H H . . 1 1 139 139 VAL N N . 0.690 0.060
. . . 138 VAL N . 138 VAL H 15230 .
- 92 . 1 1 141 141 VAL H H . . 1 1 141 141 VAL N N . 0.765 0.050
. . . 140 VAL N . 140 VAL H 15230 .
- 93 . 1 1 143 143 GLU H H . . 1 1 143 143 GLU N N . 0.737 0.046
. . . 142 GLU N . 142 GLU H 15230 .
- 94 . 1 1 144 144 ALA H H . . 1 1 144 144 ALA N N . 0.882 0.056
. . . 143 ALA N . 143 ALA H 15230 .
- 95 . 1 1 145 145 ARG H H . . 1 1 145 145 ARG N N . 0.750 0.041
. . . 144 ARG N . 144 ARG H 15230 .
- 96 . 1 1 146 146 SER H H . . 1 1 146 146 SER N N . 0.783 0.038
. . . 145 SER N . 145 SER H 15230 .
- 97 . 1 1 147 147 LYS H H . . 1 1 147 147 LYS N N . 0.881 0.048
. . . 146 LYS N . 146 LYS H 15230 .
- 98 . 1 1 148 148 ALA H H . . 1 1 148 148 ALA N N . 0.773 0.039
. . . 147 ALA N . 147 ALA H 15230 .
- 99 . 1 1 149 149 GLU H H . . 1 1 149 149 GLU N N . 0.729 0.036
. . . 148 GLU N . 148 GLU H 15230 .
- 100 . 1 1 150 150 GLU H H . . 1 1 150 150 GLU N N . 0.730 0.035
. . . 149 GLU N . 149 GLU H 15230 .
- 101 . 1 1 152 152 GLY H H . . 1 1 152 152 GLY N N . 0.764 0.043
. . . 151 GLY N . 151 GLY H 15230 .
- 102 . 1 1 153 153 VAL H H . . 1 1 153 153 VAL N N . 0.804 0.044
. . . 152 VAL N . 152 VAL H 15230 .
- 103 . 1 1 154 154 GLN H H . . 1 1 154 154 GLN N N . 0.793 0.049
. . . 153 GLN N . 153 GLN H 15230 .
- 104 . 1 1 156 156 VAL H H . . 1 1 156 156 VAL N N . 0.855 0.054
. . . 155 VAL N . 155 VAL H 15230 .
- 105 . 1 1 159 159 SER H H . . 1 1 159 159 SER N N . 0.859 0.061
. . . 158 SER N . 158 SER H 15230 .
- 106 . 1 1 160 160 ALA H H . . 1 1 160 160 ALA N N . 0.820 0.060
. . . 159 ALA N . 159 ALA H 15230 .
- 107 . 1 1 161 161 LYS H H . . 1 1 161 161 LYS N N . 0.870 0.068
. . . 160 LYS N . 160 LYS H 15230 .
- 108 . 1 1 162 162 THR H H . . 1 1 162 162 THR N N . 0.844 0.069
. . . 161 THR N . 161 THR H 15230 .
- 109 . 1 1 163 163 ARG H H . . 1 1 163 163 ARG N N . 0.825 0.056
. . . 162 ARG N . 162 ARG H 15230 .
- 110 . 1 1 164 164 ALA H H . . 1 1 164 164 ALA N N . 0.791 0.037
. . . 163 ALA N . 163 ALA H 15230 .
- 111 . 1 1 165 165 ASN H H . . 1 1 165 165 ASN N N . 0.787 0.052
. . . 164 ASN N . 164 ASN H 15230 .
- 112 . 1 1 166 166 VAL H H . . 1 1 166 166 VAL N N . 0.813 0.046
. . . 165 VAL N . 165 VAL H 15230 .
- 113 . 1 1 167 167 ASP H H . . 1 1 167 167 ASP N N . 0.770 0.040
. . . 166 ASP N . 166 ASP H 15230 .
- 114 . 1 1 168 168 LYS H H . . 1 1 168 168 LYS N N . 0.805 0.042
. . . 167 LYS N . 167 LYS H 15230 .
- 115 . 1 1 169 169 VAL H H . . 1 1 169 169 VAL N N . 0.733 0.047
. . . 168 VAL N . 168 VAL H 15230 .
- 116 . 1 1 170 170 PHE H H . . 1 1 170 170 PHE N N . 0.808 0.053
. . . 169 PHE N . 169 PHE H 15230 .
- 117 . 1 1 171 171 PHE H H . . 1 1 171 171 PHE N N . 0.797 0.049
. . . 170 PHE N . 170 PHE H 15230 .
- 118 . 1 1 172 172 ASP H H . . 1 1 172 172 ASP N N . 0.825 0.044
. . . 171 ASP N . 171 ASP H 15230 .
- 119 . 1 1 173 173 LEU H H . . 1 1 173 173 LEU N N . 0.831 0.044
. . . 172 LEU N . 172 LEU H 15230 .
- 120 . 1 1 174 174 MET H H . . 1 1 174 174 MET N N . 0.826 0.045
. . . 173 MET N . 173 MET H 15230 .
- 121 . 1 1 176 176 GLU H H . . 1 1 176 176 GLU N N . 0.827 0.043
. . . 175 GLU N . 175 GLU H 15230 .
- 122 . 1 1 177 177 ILE H H . . 1 1 177 177 ILE N N . 0.840 0.065
. . . 176 ILE N . 176 ILE H 15230 .
- 123 . 1 1 179 179 THR H H . . 1 1 179 179 THR N N . 0.806 0.054
. . . 178 THR N . 178 THR H 15230 .
- 124 . 1 1 180 180 LYS H H . . 1 1 180 180 LYS N N . 0.801 0.055
. . . 179 LYS N . 179 LYS H 15230 .
- 125 . 1 1 181 181 LYS H H . . 1 1 181 181 LYS N N . 0.759 0.067
. . . 180 LYS N . 180 LYS H 15230 .
- 126 . 1 1 182 182 MET H H . . 1 1 182 182 MET N N . 0.828 0.064
. . . 181 MET N . 181 MET H 15230 .
- 127 . 1 1 183 183 SER H H . . 1 1 183 183 SER N N . 0.578 0.036
. . . 182 SER N . 182 SER H 15230 .
+ 1 . 1 1 14 14 ALA N N . . 1 1 14 14 ALA H H . 0.537 0.081
. . . 13 ALA N . 13 ALA H 15230 .
+ 2 . 1 1 16 16 HIS N N . . 1 1 16 16 HIS H H . 0.732 0.064
. . . 15 HIS N . 15 HIS H 15230 .
+ 3 . 1 1 17 17 LYS N N . . 1 1 17 17 LYS H H . 0.891 0.074
. . . 16 LYS N . 16 LYS H 15230 .
+ 4 . 1 1 18 18 VAL N N . . 1 1 18 18 VAL H H . 0.771 0.062
. . . 17 VAL N . 17 VAL H 15230 .
+ 5 . 1 1 19 19 ILE N N . . 1 1 19 19 ILE H H . 0.837 0.071
. . . 18 ILE N . 18 ILE H 15230 .
+ 6 . 1 1 20 20 MET N N . . 1 1 20 20 MET H H . 0.889 0.084
. . . 19 MET N . 19 MET H 15230 .
+ 7 . 1 1 21 21 VAL N N . . 1 1 21 21 VAL H H . 0.819 0.050
. . . 20 VAL N . 20 VAL H 15230 .
+ 8 . 1 1 22 22 GLY N N . . 1 1 22 22 GLY H H . 0.488 0.091
. . . 21 GLY N . 21 GLY H 15230 .
+ 9 . 1 1 24 24 GLY N N . . 1 1 24 24 GLY H H . 0.851 0.067
. . . 23 GLY N . 23 GLY H 15230 .
+ 10 . 1 1 25 25 GLY N N . . 1 1 25 25 GLY H H . 0.708 0.110
. . . 24 GLY N . 24 GLY H 15230 .
+ 11 . 1 1 26 26 VAL N N . . 1 1 26 26 VAL H H . 0.940 0.066
. . . 25 VAL N . 25 VAL H 15230 .
+ 12 . 1 1 27 27 GLY N N . . 1 1 27 27 GLY H H . 0.694 0.057
. . . 26 GLY N . 26 GLY H 15230 .
+ 13 . 1 1 28 28 LYS N N . . 1 1 28 28 LYS H H . 0.901 0.109
. . . 27 LYS N . 27 LYS H 15230 .
+ 14 . 1 1 29 29 SER N N . . 1 1 29 29 SER H H . 0.896 0.082
. . . 28 SER N . 28 SER H 15230 .
+ 15 . 1 1 31 31 LEU N N . . 1 1 31 31 LEU H H . 0.834 0.052
. . . 30 LEU N . 30 LEU H 15230 .
+ 16 . 1 1 32 32 THR N N . . 1 1 32 32 THR H H . 0.756 0.064
. . . 31 THR N . 31 THR H 15230 .
+ 17 . 1 1 33 33 LEU N N . . 1 1 33 33 LEU H H . 0.854 0.109
. . . 32 LEU N . 32 LEU H 15230 .
+ 18 . 1 1 34 34 GLN N N . . 1 1 34 34 GLN H H . 0.820 0.058
. . . 33 GLN N . 33 GLN H 15230 .
+ 19 . 1 1 36 36 MET N N . . 1 1 36 36 MET H H . 0.677 0.063
. . . 35 MET N . 35 MET H 15230 .
+ 20 . 1 1 37 37 TYR N N . . 1 1 37 37 TYR H H . 0.833 0.056
. . . 36 TYR N . 36 TYR H 15230 .
+ 21 . 1 1 38 38 ASP N N . . 1 1 38 38 ASP H H . 0.873 0.051
. . . 37 ASP N . 37 ASP H 15230 .
+ 22 . 1 1 39 39 GLU N N . . 1 1 39 39 GLU H H . 0.778 0.048
. . . 38 GLU N . 38 GLU H 15230 .
+ 23 . 1 1 40 40 PHE N N . . 1 1 40 40 PHE H H . 0.644 0.040
. . . 39 PHE N . 39 PHE H 15230 .
+ 24 . 1 1 41 41 VAL N N . . 1 1 41 41 VAL H H . 0.758 0.082
. . . 40 VAL N . 40 VAL H 15230 .
+ 25 . 1 1 42 42 GLU N N . . 1 1 42 42 GLU H H . 0.669 0.061
. . . 41 GLU N . 41 GLU H 15230 .
+ 26 . 1 1 52 52 TYR N N . . 1 1 52 52 TYR H H . 0.826 0.068
. . . 51 TYR N . 51 TYR H 15230 .
+ 27 . 1 1 53 53 ARG N N . . 1 1 53 53 ARG H H . 0.764 0.044
. . . 52 ARG N . 52 ARG H 15230 .
+ 28 . 1 1 54 54 LYS N N . . 1 1 54 54 LYS H H . 0.757 0.049
. . . 53 LYS N . 53 LYS H 15230 .
+ 29 . 1 1 55 55 LYS N N . . 1 1 55 55 LYS H H . 0.751 0.043
. . . 54 LYS N . 54 LYS H 15230 .
+ 30 . 1 1 56 56 VAL N N . . 1 1 56 56 VAL H H . 0.738 0.044
. . . 55 VAL N . 55 VAL H 15230 .
+ 31 . 1 1 57 57 VAL N N . . 1 1 57 57 VAL H H . 0.774 0.040
. . . 56 VAL N . 56 VAL H 15230 .
+ 32 . 1 1 58 58 LEU N N . . 1 1 58 58 LEU H H . 0.860 0.060
. . . 57 LEU N . 57 LEU H 15230 .
+ 33 . 1 1 60 60 GLY N N . . 1 1 60 60 GLY H H . 0.821 0.064
. . . 59 GLY N . 59 GLY H 15230 .
+ 34 . 1 1 61 61 GLU N N . . 1 1 61 61 GLU H H . 0.813 0.037
. . . 60 GLU N . 60 GLU H 15230 .
+ 35 . 1 1 62 62 GLU N N . . 1 1 62 62 GLU H H . 0.745 0.045
. . . 61 GLU N . 61 GLU H 15230 .
+ 36 . 1 1 63 63 VAL N N . . 1 1 63 63 VAL H H . 0.766 0.069
. . . 62 VAL N . 62 VAL H 15230 .
+ 37 . 1 1 64 64 GLN N N . . 1 1 64 64 GLN H H . 0.769 0.054
. . . 63 GLN N . 63 GLN H 15230 .
+ 38 . 1 1 65 65 ILE N N . . 1 1 65 65 ILE H H . 0.782 0.060
. . . 64 ILE N . 64 ILE H 15230 .
+ 39 . 1 1 66 66 ASP N N . . 1 1 66 66 ASP H H . 0.758 0.063
. . . 65 ASP N . 65 ASP H 15230 .
+ 40 . 1 1 67 67 ILE N N . . 1 1 67 67 ILE H H . 0.788 0.061
. . . 66 ILE N . 66 ILE H 15230 .
+ 41 . 1 1 68 68 LEU N N . . 1 1 68 68 LEU H H . 0.797 0.065
. . . 67 LEU N . 67 LEU H 15230 .
+ 42 . 1 1 73 73 LEU N N . . 1 1 73 73 LEU H H . 0.792 0.063
. . . 72 LEU N . 72 LEU H 15230 .
+ 43 . 1 1 78 78 ALA N N . . 1 1 78 78 ALA H H . 0.664 0.079
. . . 77 ALA N . 77 ALA H 15230 .
+ 44 . 1 1 79 79 ILE N N . . 1 1 79 79 ILE H H . 0.755 0.063
. . . 78 ILE N . 78 ILE H 15230 .
+ 45 . 1 1 81 81 ASP N N . . 1 1 81 81 ASP H H . 0.766 0.065
. . . 80 ASP N . 80 ASP H 15230 .
+ 46 . 1 1 82 82 ASN N N . . 1 1 82 82 ASN H H . 0.778 0.124
. . . 81 ASN N . 81 ASN H 15230 .
+ 47 . 1 1 83 83 TYR N N . . 1 1 83 83 TYR H H . 0.838 0.125
. . . 82 TYR N . 82 TYR H 15230 .
+ 48 . 1 1 84 84 PHE N N . . 1 1 84 84 PHE H H . 0.695 0.062
. . . 83 PHE N . 83 PHE H 15230 .
+ 49 . 1 1 86 86 SER N N . . 1 1 86 86 SER H H . 0.612 0.068
. . . 85 SER N . 85 SER H 15230 .
+ 50 . 1 1 87 87 GLY N N . . 1 1 87 87 GLY H H . 0.776 0.056
. . . 86 GLY N . 86 GLY H 15230 .
+ 51 . 1 1 88 88 GLU N N . . 1 1 88 88 GLU H H . 0.766 0.087
. . . 87 GLU N . 87 GLU H 15230 .
+ 52 . 1 1 89 89 GLY N N . . 1 1 89 89 GLY H H . 0.783 0.046
. . . 88 GLY N . 88 GLY H 15230 .
+ 53 . 1 1 92 92 LEU N N . . 1 1 92 92 LEU H H . 0.727 0.056
. . . 91 LEU N . 91 LEU H 15230 .
+ 54 . 1 1 93 93 VAL N N . . 1 1 93 93 VAL H H . 0.832 0.061
. . . 92 VAL N . 92 VAL H 15230 .
+ 55 . 1 1 94 94 PHE N N . . 1 1 94 94 PHE H H . 0.892 0.063
. . . 93 PHE N . 93 PHE H 15230 .
+ 56 . 1 1 96 96 ILE N N . . 1 1 96 96 ILE H H . 0.881 0.069
. . . 95 ILE N . 95 ILE H 15230 .
+ 57 . 1 1 97 97 THR N N . . 1 1 97 97 THR H H . 0.803 0.058
. . . 96 THR N . 96 THR H 15230 .
+ 58 . 1 1 98 98 GLU N N . . 1 1 98 98 GLU H H . 0.789 0.039
. . . 97 GLU N . 97 GLU H 15230 .
+ 59 . 1 1 101 101 SER N N . . 1 1 101 101 SER H H . 0.924 0.066
. . . 100 SER N . 100 SER H 15230 .
+ 60 . 1 1 102 102 PHE N N . . 1 1 102 102 PHE H H . 0.956 0.072
. . . 101 PHE N . 101 PHE H 15230 .
+ 61 . 1 1 104 104 ALA N N . . 1 1 104 104 ALA H H . 0.838 0.039
. . . 103 ALA N . 103 ALA H 15230 .
+ 62 . 1 1 105 105 THR N N . . 1 1 105 105 THR H H . 0.802 0.047
. . . 104 THR N . 104 THR H 15230 .
+ 63 . 1 1 107 107 GLU N N . . 1 1 107 107 GLU H H . 0.829 0.045
. . . 106 GLU N . 106 GLU H 15230 .
+ 64 . 1 1 108 108 PHE N N . . 1 1 108 108 PHE H H . 0.842 0.054
. . . 107 PHE N . 107 PHE H 15230 .
+ 65 . 1 1 110 110 GLU N N . . 1 1 110 110 GLU H H . 0.817 0.047
. . . 109 GLU N . 109 GLU H 15230 .
+ 66 . 1 1 111 111 GLN N N . . 1 1 111 111 GLN H H . 0.749 0.046
. . . 110 GLN N . 110 GLN H 15230 .
+ 67 . 1 1 112 112 ILE N N . . 1 1 112 112 ILE H H . 0.824 0.064
. . . 111 ILE N . 111 ILE H 15230 .
+ 68 . 1 1 113 113 LEU N N . . 1 1 113 113 LEU H H . 0.813 0.056
. . . 112 LEU N . 112 LEU H 15230 .
+ 69 . 1 1 114 114 ARG N N . . 1 1 114 114 ARG H H . 0.751 0.041
. . . 113 ARG N . 113 ARG H 15230 .
+ 70 . 1 1 115 115 VAL N N . . 1 1 115 115 VAL H H . 0.751 0.059
. . . 114 VAL N . 114 VAL H 15230 .
+ 71 . 1 1 116 116 LYS N N . . 1 1 116 116 LYS H H . 0.797 0.051
. . . 115 LYS N . 115 LYS H 15230 .
+ 72 . 1 1 117 117 ALA N N . . 1 1 117 117 ALA H H . 0.572 0.035
. . . 116 ALA N . 116 ALA H 15230 .
+ 73 . 1 1 118 118 GLU N N . . 1 1 118 118 GLU H H . 0.615 0.040
. . . 117 GLU N . 117 GLU H 15230 .
+ 74 . 1 1 120 120 ASP N N . . 1 1 120 120 ASP H H . 0.522 0.045
. . . 119 ASP N . 119 ASP H 15230 .
+ 75 . 1 1 121 121 LYS N N . . 1 1 121 121 LYS H H . 0.502 0.026
. . . 120 LYS N . 120 LYS H 15230 .
+ 76 . 1 1 122 122 ILE N N . . 1 1 122 122 ILE H H . 0.553 0.050
. . . 121 ILE N . 121 ILE H 15230 .
+ 77 . 1 1 124 124 LEU N N . . 1 1 124 124 LEU H H . 0.795 0.050
. . . 123 LEU N . 123 LEU H 15230 .
+ 78 . 1 1 126 126 VAL N N . . 1 1 126 126 VAL H H . 0.703 0.043
. . . 125 VAL N . 125 VAL H 15230 .
+ 79 . 1 1 127 127 VAL N N . . 1 1 127 127 VAL H H . 0.820 0.058
. . . 126 VAL N . 126 VAL H 15230 .
+ 80 . 1 1 128 128 GLY N N . . 1 1 128 128 GLY H H . 0.788 0.070
. . . 127 GLY N . 127 GLY H 15230 .
+ 81 . 1 1 129 129 ASN N N . . 1 1 129 129 ASN H H . 0.807 0.052
. . . 128 ASN N . 128 ASN H 15230 .
+ 82 . 1 1 130 130 LYS N N . . 1 1 130 130 LYS H H . 0.769 0.069
. . . 129 LYS N . 129 LYS H 15230 .
+ 83 . 1 1 131 131 SER N N . . 1 1 131 131 SER H H . 0.851 0.058
. . . 130 SER N . 130 SER H 15230 .
+ 84 . 1 1 132 132 ASP N N . . 1 1 132 132 ASP H H . 0.806 0.056
. . . 131 ASP N . 131 ASP H 15230 .
+ 85 . 1 1 133 133 LEU N N . . 1 1 133 133 LEU H H . 0.813 0.054
. . . 132 LEU N . 132 LEU H 15230 .
+ 86 . 1 1 134 134 GLU N N . . 1 1 134 134 GLU H H . 0.781 0.038
. . . 133 GLU N . 133 GLU H 15230 .
+ 87 . 1 1 135 135 GLU N N . . 1 1 135 135 GLU H H . 0.852 0.057
. . . 134 GLU N . 134 GLU H 15230 .
+ 88 . 1 1 136 136 ARG N N . . 1 1 136 136 ARG H H . 0.824 0.050
. . . 135 ARG N . 135 ARG H 15230 .
+ 89 . 1 1 137 137 ARG N N . . 1 1 137 137 ARG H H . 0.902 0.044
. . . 136 ARG N . 136 ARG H 15230 .
+ 90 . 1 1 138 138 GLN N N . . 1 1 138 138 GLN H H . 0.736 0.104
. . . 137 GLN N . 137 GLN H 15230 .
+ 91 . 1 1 139 139 VAL N N . . 1 1 139 139 VAL H H . 0.690 0.060
. . . 138 VAL N . 138 VAL H 15230 .
+ 92 . 1 1 141 141 VAL N N . . 1 1 141 141 VAL H H . 0.765 0.050
. . . 140 VAL N . 140 VAL H 15230 .
+ 93 . 1 1 143 143 GLU N N . . 1 1 143 143 GLU H H . 0.737 0.046
. . . 142 GLU N . 142 GLU H 15230 .
+ 94 . 1 1 144 144 ALA N N . . 1 1 144 144 ALA H H . 0.882 0.056
. . . 143 ALA N . 143 ALA H 15230 .
+ 95 . 1 1 145 145 ARG N N . . 1 1 145 145 ARG H H . 0.750 0.041
. . . 144 ARG N . 144 ARG H 15230 .
+ 96 . 1 1 146 146 SER N N . . 1 1 146 146 SER H H . 0.783 0.038
. . . 145 SER N . 145 SER H 15230 .
+ 97 . 1 1 147 147 LYS N N . . 1 1 147 147 LYS H H . 0.881 0.048
. . . 146 LYS N . 146 LYS H 15230 .
+ 98 . 1 1 148 148 ALA N N . . 1 1 148 148 ALA H H . 0.773 0.039
. . . 147 ALA N . 147 ALA H 15230 .
+ 99 . 1 1 149 149 GLU N N . . 1 1 149 149 GLU H H . 0.729 0.036
. . . 148 GLU N . 148 GLU H 15230 .
+ 100 . 1 1 150 150 GLU N N . . 1 1 150 150 GLU H H . 0.730 0.035
. . . 149 GLU N . 149 GLU H 15230 .
+ 101 . 1 1 152 152 GLY N N . . 1 1 152 152 GLY H H . 0.764 0.043
. . . 151 GLY N . 151 GLY H 15230 .
+ 102 . 1 1 153 153 VAL N N . . 1 1 153 153 VAL H H . 0.804 0.044
. . . 152 VAL N . 152 VAL H 15230 .
+ 103 . 1 1 154 154 GLN N N . . 1 1 154 154 GLN H H . 0.793 0.049
. . . 153 GLN N . 153 GLN H 15230 .
+ 104 . 1 1 156 156 VAL N N . . 1 1 156 156 VAL H H . 0.855 0.054
. . . 155 VAL N . 155 VAL H 15230 .
+ 105 . 1 1 159 159 SER N N . . 1 1 159 159 SER H H . 0.859 0.061
. . . 158 SER N . 158 SER H 15230 .
+ 106 . 1 1 160 160 ALA N N . . 1 1 160 160 ALA H H . 0.820 0.060
. . . 159 ALA N . 159 ALA H 15230 .
+ 107 . 1 1 161 161 LYS N N . . 1 1 161 161 LYS H H . 0.870 0.068
. . . 160 LYS N . 160 LYS H 15230 .
+ 108 . 1 1 162 162 THR N N . . 1 1 162 162 THR H H . 0.844 0.069
. . . 161 THR N . 161 THR H 15230 .
+ 109 . 1 1 163 163 ARG N N . . 1 1 163 163 ARG H H . 0.825 0.056
. . . 162 ARG N . 162 ARG H 15230 .
+ 110 . 1 1 164 164 ALA N N . . 1 1 164 164 ALA H H . 0.791 0.037
. . . 163 ALA N . 163 ALA H 15230 .
+ 111 . 1 1 165 165 ASN N N . . 1 1 165 165 ASN H H . 0.787 0.052
. . . 164 ASN N . 164 ASN H 15230 .
+ 112 . 1 1 166 166 VAL N N . . 1 1 166 166 VAL H H . 0.813 0.046
. . . 165 VAL N . 165 VAL H 15230 .
+ 113 . 1 1 167 167 ASP N N . . 1 1 167 167 ASP H H . 0.770 0.040
. . . 166 ASP N . 166 ASP H 15230 .
+ 114 . 1 1 168 168 LYS N N . . 1 1 168 168 LYS H H . 0.805 0.042
. . . 167 LYS N . 167 LYS H 15230 .
+ 115 . 1 1 169 169 VAL N N . . 1 1 169 169 VAL H H . 0.733 0.047
. . . 168 VAL N . 168 VAL H 15230 .
+ 116 . 1 1 170 170 PHE N N . . 1 1 170 170 PHE H H . 0.808 0.053
. . . 169 PHE N . 169 PHE H 15230 .
+ 117 . 1 1 171 171 PHE N N . . 1 1 171 171 PHE H H . 0.797 0.049
. . . 170 PHE N . 170 PHE H 15230 .
+ 118 . 1 1 172 172 ASP N N . . 1 1 172 172 ASP H H . 0.825 0.044
. . . 171 ASP N . 171 ASP H 15230 .
+ 119 . 1 1 173 173 LEU N N . . 1 1 173 173 LEU H H . 0.831 0.044
. . . 172 LEU N . 172 LEU H 15230 .
+ 120 . 1 1 174 174 MET N N . . 1 1 174 174 MET H H . 0.826 0.045
. . . 173 MET N . 173 MET H 15230 .
+ 121 . 1 1 176 176 GLU N N . . 1 1 176 176 GLU H H . 0.827 0.043
. . . 175 GLU N . 175 GLU H 15230 .
+ 122 . 1 1 177 177 ILE N N . . 1 1 177 177 ILE H H . 0.840 0.065
. . . 176 ILE N . 176 ILE H 15230 .
+ 123 . 1 1 179 179 THR N N . . 1 1 179 179 THR H H . 0.806 0.054
. . . 178 THR N . 178 THR H 15230 .
+ 124 . 1 1 180 180 LYS N N . . 1 1 180 180 LYS H H . 0.801 0.055
. . . 179 LYS N . 179 LYS H 15230 .
+ 125 . 1 1 181 181 LYS N N . . 1 1 181 181 LYS H H . 0.759 0.067
. . . 180 LYS N . 180 LYS H 15230 .
+ 126 . 1 1 182 182 MET N N . . 1 1 182 182 MET H H . 0.828 0.064
. . . 181 MET N . 181 MET H 15230 .
+ 127 . 1 1 183 183 SER N N . . 1 1 183 183 SER H H . 0.578 0.036
. . . 182 SER N . 182 SER H 15230 .

stop_

@@ -5165,8 +5165,9 @@
_Order_parameter_list.ID 1
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions_1
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units s
+ _Order_parameter_list.Tau_f_val_units s
+ _Order_parameter_list.Tau_s_val_units s
_Order_parameter_list.Details 'Model-free
analysis (anisotropic model of internal motion) in Tensor2 (Dosset et
al., 2000)'
_Order_parameter_list.Text_data_format .
_Order_parameter_list.Text_data .
diff -urd ./bmr15451.str ../bmr3.1_files/bmr15451.str
--- ./bmr15451.str 2010-09-05 05:55:42.000000000 +0200
+++ ../bmr3.1_files/bmr15451.str 2011-02-03 17:48:49.000000000 +0100
@@ -3233,8 +3233,9 @@
_Order_parameter_list.ID 1
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units s
+ _Order_parameter_list.Tau_f_val_units s
+ _Order_parameter_list.Tau_s_val_units s
_Order_parameter_list.Details .
_Order_parameter_list.Text_data_format .
_Order_parameter_list.Text_data .
diff -urd ./bmr15536.str ../bmr3.1_files/bmr15536.str
--- ./bmr15536.str 2011-02-02 14:57:31.000000000 +0100
+++ ../bmr3.1_files/bmr15536.str 2011-02-07 14:37:43.000000000 +0100
@@ -2140,64 +2140,64 @@
_Order_param.Entry_ID
_Order_param.Order_parameter_list_ID

- 1 . 1 1 3 3 GLU . . . 0.1809 0.0352 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 2 . 1 1 5 5 ARG . . . 0.2097 0.0311 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 3 . 1 1 6 6 PRO . . . 0.3124 0.0892 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 4 . 1 1 7 7 ARG . . . 0.2578 0.1302 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 5 . 1 1 8 8 THR . . . 0.3889 0.0240 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 6 . 1 1 9 9 ALA . . . 0.2387 0.1185 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 7 . 1 1 10 10 PHE . . . 0.5521 0.0245 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 8 . 1 1 11 11 SER . . . 0.7955 0.0212 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 9 . 1 1 12 12 SER . . . 0.8229 0.0303 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 10 . 1 1 13 13 GLU . . . 0.8397 0.0172 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 11 . 1 1 14 14 GLN . . . 0.8217 0.0235 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 12 . 1 1 15 15 LEU . . . 0.8952 0.0190 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 13 . 1 1 16 16 ALA . . . 0.8594 0.0235 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 14 . 1 1 17 17 ARG . . . 0.8343 0.0236 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 15 . 1 1 18 18 LEU . . . 0.8687 0.0203 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 16 . 1 1 19 19 LYS . . . 0.8982 0.0186 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 17 . 1 1 20 20 ARG . . . 0.8783 0.0260 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 18 . 1 1 21 21 GLU . . . 0.8492 0.0185 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 19 . 1 1 22 22 PHE . . . 0.9261 0.0290 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 20 . 1 1 23 23 ASN . . . 0.8295 0.0912 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 21 . 1 1 24 24 GLU . . . 0.8877 0.0332 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 22 . 1 1 25 25 ASN . . . 0.8159 0.0223 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 23 . 1 1 26 26 ARG . . . 0.7839 0.0610 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 24 . 1 1 27 27 TYR . . . 0.8429 0.1161 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 25 . 1 1 28 28 LEU . . . 0.7857 0.0330 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 26 . 1 1 29 29 THR . . . 0.6911 0.0265 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 27 . 1 1 30 30 GLU . . . 0.8292 0.0275 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 28 . 1 1 31 31 ARG . . . 0.9043 0.0228 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 29 . 1 1 32 32 ARG . . . 0.8186 0.0199 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 30 . 1 1 33 33 ARG . . . 0.8433 0.0253 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 31 . 1 1 34 34 GLN . . . 0.8408 0.0191 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 32 . 1 1 35 35 GLN . . . 0.8656 0.0235 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 33 . 1 1 36 36 LEU . . . 0.8982 0.0336 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 34 . 1 1 37 37 SER . . . 0.8094 0.0186 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 35 . 1 1 38 38 SER . . . 0.8187 0.0342 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 36 . 1 1 39 39 GLU . . . 0.8520 0.0250 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 37 . 1 1 40 40 LEU . . . 0.8423 0.0956 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 38 . 1 1 41 41 GLY . . . 0.8161 0.0189 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 39 . 1 1 42 42 LEU . . . 0.7590 0.0311 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 40 . 1 1 43 43 ASN . . . 0.6895 0.0148 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 41 . 1 1 44 44 GLU . . . 0.8924 0.0220 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 42 . 1 1 45 45 ALA . . . 0.8119 0.0386 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 43 . 1 1 46 46 GLN . . . 0.8357 0.0302 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 44 . 1 1 47 47 ILE . . . 0.8529 0.0295 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 45 . 1 1 48 48 LYS . . . 0.8495 0.0120 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 46 . 1 1 49 49 ILE . . . 0.8540 0.0189 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 47 . 1 1 50 50 TRP . . . 0.8606 0.0166 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 48 . 1 1 51 51 PHE . . . 0.8939 0.0313 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 49 . 1 1 52 52 GLN . . . 0.8831 0.0264 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 50 . 1 1 53 53 ASN . . . 0.8606 0.0186 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 51 . 1 1 54 54 LYS . . . 0.7986 0.0235 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 52 . 1 1 55 55 ARG . . . 0.8950 0.0198 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 53 . 1 1 56 56 ALA . . . 0.7790 0.0434 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 54 . 1 1 57 57 LYS . . . 0.7108 0.0238 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 55 . 1 1 58 58 ILE . . . 0.5117 0.0946 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 56 . 1 1 59 59 LYS . . . 0.4414 0.0324 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 57 . 1 1 60 60 LYS . . . 0.1722 0.1309 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
- 58 . 1 1 61 61 SER . . . 0.1685 0.0387 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 1 . 1 1 3 3 GLU N N 15 0.1809 0.0352 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 2 . 1 1 5 5 ARG N N 15 0.2097 0.0311 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 3 . 1 1 6 6 PRO N N 15 0.3124 0.0892 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 4 . 1 1 7 7 ARG N N 15 0.2578 0.1302 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 5 . 1 1 8 8 THR N N 15 0.3889 0.0240 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 6 . 1 1 9 9 ALA N N 15 0.2387 0.1185 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 7 . 1 1 10 10 PHE N N 15 0.5521 0.0245 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 8 . 1 1 11 11 SER N N 15 0.7955 0.0212 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 9 . 1 1 12 12 SER N N 15 0.8229 0.0303 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 10 . 1 1 13 13 GLU N N 15 0.8397 0.0172 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 11 . 1 1 14 14 GLN N N 15 0.8217 0.0235 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 12 . 1 1 15 15 LEU N N 15 0.8952 0.0190 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 13 . 1 1 16 16 ALA N N 15 0.8594 0.0235 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 14 . 1 1 17 17 ARG N N 15 0.8343 0.0236 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 15 . 1 1 18 18 LEU N N 15 0.8687 0.0203 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 16 . 1 1 19 19 LYS N N 15 0.8982 0.0186 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 17 . 1 1 20 20 ARG N N 15 0.8783 0.0260 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 18 . 1 1 21 21 GLU N N 15 0.8492 0.0185 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 19 . 1 1 22 22 PHE N N 15 0.9261 0.0290 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 20 . 1 1 23 23 ASN N N 15 0.8295 0.0912 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 21 . 1 1 24 24 GLU N N 15 0.8877 0.0332 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 22 . 1 1 25 25 ASN N N 15 0.8159 0.0223 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 23 . 1 1 26 26 ARG N N 15 0.7839 0.0610 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 24 . 1 1 27 27 TYR N N 15 0.8429 0.1161 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 25 . 1 1 28 28 LEU N N 15 0.7857 0.0330 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 26 . 1 1 29 29 THR N N 15 0.6911 0.0265 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 27 . 1 1 30 30 GLU N N 15 0.8292 0.0275 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 28 . 1 1 31 31 ARG N N 15 0.9043 0.0228 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 29 . 1 1 32 32 ARG N N 15 0.8186 0.0199 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 30 . 1 1 33 33 ARG N N 15 0.8433 0.0253 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 31 . 1 1 34 34 GLN N N 15 0.8408 0.0191 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 32 . 1 1 35 35 GLN N N 15 0.8656 0.0235 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 33 . 1 1 36 36 LEU N N 15 0.8982 0.0336 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 34 . 1 1 37 37 SER N N 15 0.8094 0.0186 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 35 . 1 1 38 38 SER N N 15 0.8187 0.0342 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 36 . 1 1 39 39 GLU N N 15 0.8520 0.0250 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 37 . 1 1 40 40 LEU N N 15 0.8423 0.0956 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 38 . 1 1 41 41 GLY N N 15 0.8161 0.0189 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 39 . 1 1 42 42 LEU N N 15 0.7590 0.0311 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 40 . 1 1 43 43 ASN N N 15 0.6895 0.0148 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 41 . 1 1 44 44 GLU N N 15 0.8924 0.0220 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 42 . 1 1 45 45 ALA N N 15 0.8119 0.0386 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 43 . 1 1 46 46 GLN N N 15 0.8357 0.0302 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 44 . 1 1 47 47 ILE N N 15 0.8529 0.0295 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 45 . 1 1 48 48 LYS N N 15 0.8495 0.0120 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 46 . 1 1 49 49 ILE N N 15 0.8540 0.0189 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 47 . 1 1 50 50 TRP N N 15 0.8606 0.0166 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 48 . 1 1 51 51 PHE N N 15 0.8939 0.0313 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 49 . 1 1 52 52 GLN N N 15 0.8831 0.0264 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 50 . 1 1 53 53 ASN N N 15 0.8606 0.0186 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 51 . 1 1 54 54 LYS N N 15 0.7986 0.0235 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 52 . 1 1 55 55 ARG N N 15 0.8950 0.0198 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 53 . 1 1 56 56 ALA N N 15 0.7790 0.0434 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 54 . 1 1 57 57 LYS N N 15 0.7108 0.0238 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 55 . 1 1 58 58 ILE N N 15 0.5117 0.0946 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 56 . 1 1 59 59 LYS N N 15 0.4414 0.0324 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 57 . 1 1 60 60 LYS N N 15 0.1722 0.1309 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1
+ 58 . 1 1 61 61 SER N N 15 0.1685 0.0387 . . . . . . . . . . . .
. . . . . . . . . . . 15536 1

stop_

diff -urd ./bmr15562.str ../bmr3.1_files/bmr15562.str
--- ./bmr15562.str 2011-02-02 14:57:31.000000000 +0100
+++ ../bmr3.1_files/bmr15562.str 2011-02-01 20:35:13.000000000 +0100
@@ -726,10 +726,7 @@
_Entity_natural_src.Entity_natural_src_list_ID

1 1 $N116 . 4932 organism . 'SACCHAROMYCES CEREVISIAE' . . .
Eukaryota Fungi SACCHAROMYCES CEREVISIAE S288C . . . . . . . . . . . .
. . . YMR074C .
-;
-Ymr074cp (1-116);
-Residues 117-127 represent a his tag
-; . . 15562 1
+. . . 15562 1

stop_

Only in .: bmr15910.str
diff -urd ./bmr16392.str ../bmr3.1_files/bmr16392.str
--- ./bmr16392.str 2011-02-02 14:57:31.000000000 +0100
+++ ../bmr3.1_files/bmr16392.str 2011-02-14 17:46:27.000000000 +0100
@@ -1669,183 +1669,183 @@
_Heteronucl_NOE.Entry_ID
_Heteronucl_NOE.Heteronucl_NOE_list_ID

- 1 . 1 1 26 26 GLY N N 15 . 1 1 26 26 GLY H H 1 0.540
0.027 . . 1 28 GLY H 1 28 GLY H 16392 1
- 2 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.778
0.039 . . 1 30 LEU H 1 30 LEU H 16392 1
- 3 . 1 1 29 29 VAL N N 15 . 1 1 29 29 VAL H H 1 0.724
0.036 . . 1 31 VAL H 1 31 VAL H 16392 1
- 4 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.834
0.042 . . 1 32 LYS H 1 32 LYS H 16392 1
- 5 . 1 1 32 32 LYS N N 15 . 1 1 32 32 LYS H H 1 0.732
0.037 . . 1 34 LYS H 1 34 LYS H 16392 1
- 6 . 1 1 33 33 ASP N N 15 . 1 1 33 33 ASP H H 1 0.560
0.028 . . 1 35 ASP H 1 35 ASP H 16392 1
- 7 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.662
0.033 . . 1 36 ALA H 1 36 ALA H 16392 1
- 8 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.747
0.037 . . 1 37 GLU H 1 37 GLU H 16392 1
- 9 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.731
0.037 . . 1 38 ASP H 1 38 ASP H 16392 1
- 10 . 1 1 37 37 GLN N N 15 . 1 1 37 37 GLN H H 1 0.695
0.035 . . 1 39 GLN H 1 39 GLN H 16392 1
- 11 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.766
0.038 . . 1 40 LEU H 1 40 LEU H 16392 1
- 12 . 1 1 39 39 GLY N N 15 . 1 1 39 39 GLY H H 1 0.765
0.038 . . 1 41 GLY H 1 41 GLY H 16392 1
- 13 . 1 1 41 41 ARG N N 15 . 1 1 41 41 ARG H H 1 0.568
0.028 . . 1 43 ARG H 1 43 ARG H 16392 1
- 14 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.846
0.042 . . 1 44 VAL H 1 44 VAL H 16392 1
- 15 . 1 1 44 44 TYR N N 15 . 1 1 44 44 TYR H H 1 0.789
0.039 . . 1 46 TYR H 1 46 TYR H 16392 1
- 16 . 1 1 45 45 ILE N N 15 . 1 1 45 45 ILE H H 1 0.860
0.043 . . 1 47 ILE H 1 47 ILE H 16392 1
- 17 . 1 1 46 46 GLU N N 15 . 1 1 46 46 GLU H H 1 0.768
0.038 . . 1 48 GLU H 1 48 GLU H 16392 1
- 18 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 0.660
0.033 . . 1 49 LEU H 1 49 LEU H 16392 1
- 19 . 1 1 49 49 LEU N N 15 . 1 1 49 49 LEU H H 1 0.715
0.036 . . 1 51 LEU H 1 51 LEU H 16392 1
- 20 . 1 1 50 50 ASN N N 15 . 1 1 50 50 ASN H H 1 0.600
0.030 . . 1 52 ASN H 1 52 ASN H 16392 1
- 21 . 1 1 52 52 GLY N N 15 . 1 1 52 52 GLY H H 1 0.812
0.041 . . 1 54 GLY H 1 54 GLY H 16392 1
- 22 . 1 1 54 54 ILE N N 15 . 1 1 54 54 ILE H H 1 0.695
0.035 . . 1 56 ILE H 1 56 ILE H 16392 1
- 23 . 1 1 55 55 LEU N N 15 . 1 1 55 55 LEU H H 1 0.795
0.040 . . 1 57 LEU H 1 57 LEU H 16392 1
- 24 . 1 1 56 56 GLU N N 15 . 1 1 56 56 GLU H H 1 0.684
0.034 . . 1 58 GLU H 1 58 GLU H 16392 1
- 25 . 1 1 57 57 SER N N 15 . 1 1 57 57 SER H H 1 0.725
0.036 . . 1 59 SER H 1 59 SER H 16392 1
- 26 . 1 1 58 58 PHE N N 15 . 1 1 58 58 PHE H H 1 0.698
0.035 . . 1 60 PHE H 1 60 PHE H 16392 1
- 27 . 1 1 59 59 ARG N N 15 . 1 1 59 59 ARG H H 1 0.798
0.040 . . 1 61 ARG H 1 61 ARG H 16392 1
- 28 . 1 1 62 62 GLU N N 15 . 1 1 62 62 GLU H H 1 0.689
0.034 . . 1 64 GLU H 1 64 GLU H 16392 1
- 29 . 1 1 63 63 ARG N N 15 . 1 1 63 63 ARG H H 1 0.775
0.039 . . 1 65 ARG H 1 65 ARG H 16392 1
- 30 . 1 1 66 66 MET N N 15 . 1 1 66 66 MET H H 1 0.790
0.040 . . 1 68 MET H 1 68 MET H 16392 1
- 31 . 1 1 67 67 MET N N 15 . 1 1 67 67 MET H H 1 0.725
0.036 . . 1 69 MET H 1 69 MET H 16392 1
- 32 . 1 1 69 69 THR N N 15 . 1 1 69 69 THR H H 1 0.776
0.039 . . 1 71 THR H 1 71 THR H 16392 1
- 33 . 1 1 70 70 PHE N N 15 . 1 1 70 70 PHE H H 1 0.791
0.040 . . 1 72 PHE H 1 72 PHE H 16392 1
- 34 . 1 1 71 71 LYS N N 15 . 1 1 71 71 LYS H H 1 0.783
0.039 . . 1 73 LYS H 1 73 LYS H 16392 1
- 35 . 1 1 72 72 VAL N N 15 . 1 1 72 72 VAL H H 1 0.651
0.033 . . 1 74 VAL H 1 74 VAL H 16392 1
- 36 . 1 1 73 73 LEU N N 15 . 1 1 73 73 LEU H H 1 0.690
0.035 . . 1 75 LEU H 1 75 LEU H 16392 1
- 37 . 1 1 74 74 LEU N N 15 . 1 1 74 74 LEU H H 1 0.677
0.034 . . 1 76 LEU H 1 76 LEU H 16392 1
- 38 . 1 1 75 75 CYS N N 15 . 1 1 75 75 CYS H H 1 0.786
0.039 . . 1 77 CYS H 1 77 CYS H 16392 1
- 39 . 1 1 76 76 GLY N N 15 . 1 1 76 76 GLY H H 1 0.738
0.037 . . 1 78 GLY H 1 78 GLY H 16392 1
- 40 . 1 1 77 77 ALA N N 15 . 1 1 77 77 ALA H H 1 0.875
0.044 . . 1 79 ALA H 1 79 ALA H 16392 1
- 41 . 1 1 78 78 VAL N N 15 . 1 1 78 78 VAL H H 1 0.747
0.037 . . 1 80 VAL H 1 80 VAL H 16392 1
- 42 . 1 1 79 79 LEU N N 15 . 1 1 79 79 LEU H H 1 0.700
0.035 . . 1 81 LEU H 1 81 LEU H 16392 1
- 43 . 1 1 80 80 SER N N 15 . 1 1 80 80 SER H H 1 0.772
0.039 . . 1 82 SER H 1 82 SER H 16392 1
- 44 . 1 1 81 81 ARG N N 15 . 1 1 81 81 ARG H H 1 0.758
0.038 . . 1 83 ARG H 1 83 ARG H 16392 1
- 45 . 1 1 84 84 ALA N N 15 . 1 1 84 84 ALA H H 1 0.791
0.040 . . 1 86 ALA H 1 86 ALA H 16392 1
- 46 . 1 1 85 85 GLY N N 15 . 1 1 85 85 GLY H H 1 0.772
0.039 . . 1 87 GLY H 1 87 GLY H 16392 1
- 47 . 1 1 86 86 GLN N N 15 . 1 1 86 86 GLN H H 1 0.747
0.037 . . 1 88 GLN H 1 88 GLN H 16392 1
- 48 . 1 1 87 87 GLU N N 15 . 1 1 87 87 GLU H H 1 0.796
0.040 . . 1 89 GLU H 1 89 GLU H 16392 1
- 49 . 1 1 88 88 GLN N N 15 . 1 1 88 88 GLN H H 1 0.720
0.036 . . 1 90 GLN H 1 90 GLN H 16392 1
- 50 . 1 1 89 89 LEU N N 15 . 1 1 89 89 LEU H H 1 0.731
0.037 . . 1 91 LEU H 1 91 LEU H 16392 1
- 51 . 1 1 91 91 ARG N N 15 . 1 1 91 91 ARG H H 1 0.765
0.038 . . 1 93 ARG H 1 93 ARG H 16392 1
- 52 . 1 1 92 92 ARG N N 15 . 1 1 92 92 ARG H H 1 0.698
0.035 . . 1 94 ARG H 1 94 ARG H 16392 1
- 53 . 1 1 93 93 ILE N N 15 . 1 1 93 93 ILE H H 1 0.817
0.041 . . 1 95 ILE H 1 95 ILE H 16392 1
- 54 . 1 1 95 95 TYR N N 15 . 1 1 95 95 TYR H H 1 0.661
0.033 . . 1 97 TYR H 1 97 TYR H 16392 1
- 55 . 1 1 96 96 SER N N 15 . 1 1 96 96 SER H H 1 0.722
0.036 . . 1 98 SER H 1 98 SER H 16392 1
- 56 . 1 1 97 97 GLN N N 15 . 1 1 97 97 GLN H H 1 0.689
0.034 . . 1 99 GLN H 1 99 GLN H 16392 1
- 57 . 1 1 98 98 ASN N N 15 . 1 1 98 98 ASN H H 1 0.732
0.037 . . 1 100 ASN H 1 100 ASN H 16392 1
- 58 . 1 1 99 99 ASP N N 15 . 1 1 99 99 ASP H H 1 0.749
0.037 . . 1 101 ASP H 1 101 ASP H 16392 1
- 59 . 1 1 100 100 LEU N N 15 . 1 1 100 100 LEU H H 1 0.767
0.038 . . 1 102 LEU H 1 102 LEU H 16392 1
- 60 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.743
0.037 . . 1 103 VAL H 1 103 VAL H 16392 1
- 61 . 1 1 102 102 GLU N N 15 . 1 1 102 102 GLU H H 1 0.770
0.039 . . 1 104 GLU H 1 104 GLU H 16392 1
- 62 . 1 1 103 103 TYR N N 15 . 1 1 103 103 TYR H H 1 0.691
0.035 . . 1 105 TYR H 1 105 TYR H 16392 1
- 63 . 1 1 104 104 SER N N 15 . 1 1 104 104 SER H H 1 0.724
0.036 . . 1 106 SER H 1 106 SER H 16392 1
- 64 . 1 1 107 107 THR N N 15 . 1 1 107 107 THR H H 1 0.759
0.038 . . 1 109 THR H 1 109 THR H 16392 1
- 65 . 1 1 108 108 GLU N N 15 . 1 1 108 108 GLU H H 1 0.821
0.041 . . 1 110 GLU H 1 110 GLU H 16392 1
- 66 . 1 1 109 109 LYS N N 15 . 1 1 109 109 LYS H H 1 0.700
0.035 . . 1 111 LYS H 1 111 LYS H 16392 1
- 67 . 1 1 110 110 HIS N N 15 . 1 1 110 110 HIS H H 1 0.704
0.035 . . 1 112 HIS H 1 112 HIS H 16392 1
- 68 . 1 1 111 111 LEU N N 15 . 1 1 111 111 LEU H H 1 0.759
0.038 . . 1 113 LEU H 1 113 LEU H 16392 1
- 69 . 1 1 112 112 THR N N 15 . 1 1 112 112 THR H H 1 0.660
0.033 . . 1 114 THR H 1 114 THR H 16392 1
- 70 . 1 1 113 113 ASP N N 15 . 1 1 113 113 ASP H H 1 0.608
0.030 . . 1 115 ASP H 1 115 ASP H 16392 1
- 71 . 1 1 115 115 MET N N 15 . 1 1 115 115 MET H H 1 0.756
0.038 . . 1 117 MET H 1 117 MET H 16392 1
- 72 . 1 1 116 116 THR N N 15 . 1 1 116 116 THR H H 1 0.742
0.037 . . 1 118 THR H 1 118 THR H 16392 1
- 73 . 1 1 118 118 ARG N N 15 . 1 1 118 118 ARG H H 1 0.741
0.037 . . 1 120 ARG H 1 120 ARG H 16392 1
- 74 . 1 1 119 119 GLU N N 15 . 1 1 119 119 GLU H H 1 0.811
0.041 . . 1 121 GLU H 1 121 GLU H 16392 1
- 75 . 1 1 120 120 LEU N N 15 . 1 1 120 120 LEU H H 1 0.778
0.039 . . 1 122 LEU H 1 122 LEU H 16392 1
- 76 . 1 1 125 125 ILE N N 15 . 1 1 125 125 ILE H H 1 0.673
0.034 . . 1 127 ILE H 1 127 ILE H 16392 1
- 77 . 1 1 126 126 THR N N 15 . 1 1 126 126 THR H H 1 0.641
0.032 . . 1 128 THR H 1 128 THR H 16392 1
- 78 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.826
0.041 . . 1 131 ASP H 1 131 ASP H 16392 1
- 79 . 1 1 130 130 ASN N N 15 . 1 1 130 130 ASN H H 1 0.734
0.037 . . 1 132 ASN H 1 132 ASN H 16392 1
- 80 . 1 1 134 134 ASN N N 15 . 1 1 134 134 ASN H H 1 0.794
0.040 . . 1 136 ASN H 1 136 ASN H 16392 1
- 81 . 1 1 135 135 LEU N N 15 . 1 1 135 135 LEU H H 1 0.739
0.037 . . 1 137 LEU H 1 137 LEU H 16392 1
- 82 . 1 1 136 136 LEU N N 15 . 1 1 136 136 LEU H H 1 0.664
0.033 . . 1 138 LEU H 1 138 LEU H 16392 1
- 83 . 1 1 139 139 THR N N 15 . 1 1 139 139 THR H H 1 0.709
0.035 . . 1 141 THR H 1 141 THR H 16392 1
- 84 . 1 1 140 140 ILE N N 15 . 1 1 140 140 ILE H H 1 0.720
0.036 . . 1 142 ILE H 1 142 ILE H 16392 1
- 85 . 1 1 141 141 GLY N N 15 . 1 1 141 141 GLY H H 1 0.726
0.036 . . 1 143 GLY H 1 143 GLY H 16392 1
- 86 . 1 1 142 142 GLY N N 15 . 1 1 142 142 GLY H H 1 0.772
0.039 . . 1 144 GLY H 1 144 GLY H 16392 1
- 87 . 1 1 144 144 LYS N N 15 . 1 1 144 144 LYS H H 1 0.770
0.038 . . 1 146 LYS H 1 146 LYS H 16392 1
- 88 . 1 1 145 145 GLU N N 15 . 1 1 145 145 GLU H H 1 0.868
0.043 . . 1 147 GLU H 1 147 GLU H 16392 1
- 89 . 1 1 146 146 LEU N N 15 . 1 1 146 146 LEU H H 1 0.809
0.040 . . 1 148 LEU H 1 148 LEU H 16392 1
- 90 . 1 1 147 147 THR N N 15 . 1 1 147 147 THR H H 1 0.856
0.043 . . 1 149 THR H 1 149 THR H 16392 1
- 91 . 1 1 148 148 ALA N N 15 . 1 1 148 148 ALA H H 1 0.713
0.036 . . 1 150 ALA H 1 150 ALA H 16392 1
- 92 . 1 1 149 149 PHE N N 15 . 1 1 149 149 PHE H H 1 0.781
0.039 . . 1 151 PHE H 1 151 PHE H 16392 1
- 93 . 1 1 151 151 HIS N N 15 . 1 1 151 151 HIS H H 1 0.664
0.033 . . 1 153 HIS H 1 153 HIS H 16392 1
- 94 . 1 1 152 152 ASN N N 15 . 1 1 152 152 ASN H H 1 0.738
0.037 . . 1 154 ASN H 1 154 ASN H 16392 1
- 95 . 1 1 153 153 MET N N 15 . 1 1 153 153 MET H H 1 0.742
0.037 . . 1 155 MET H 1 155 MET H 16392 1
- 96 . 1 1 156 156 HIS N N 15 . 1 1 156 156 HIS H H 1 0.668
0.033 . . 1 158 HIS H 1 158 HIS H 16392 1
- 97 . 1 1 158 158 THR N N 15 . 1 1 158 158 THR H H 1 0.813
0.041 . . 1 160 THR H 1 160 THR H 16392 1
- 98 . 1 1 159 159 ARG N N 15 . 1 1 159 159 ARG H H 1 0.783
0.039 . . 1 161 ARG H 1 161 ARG H 16392 1
- 99 . 1 1 161 161 ASP N N 15 . 1 1 161 161 ASP H H 1 0.692
0.035 . . 1 163 ASP H 1 163 ASP H 16392 1
- 100 . 1 1 162 162 ARG N N 15 . 1 1 162 162 ARG H H 1 0.725
0.036 . . 1 164 ARG H 1 164 ARG H 16392 1
- 101 . 1 1 164 164 GLU N N 15 . 1 1 164 164 GLU H H 1 0.671
0.034 . . 1 166 GLU H 1 166 GLU H 16392 1
- 102 . 1 1 167 167 LEU N N 15 . 1 1 167 167 LEU H H 1 0.795
0.040 . . 1 169 LEU H 1 169 LEU H 16392 1
- 103 . 1 1 168 168 ASN N N 15 . 1 1 168 168 ASN H H 1 0.772
0.039 . . 1 170 ASN H 1 170 ASN H 16392 1
- 104 . 1 1 169 169 GLU N N 15 . 1 1 169 169 GLU H H 1 0.777
0.039 . . 1 171 GLU H 1 171 GLU H 16392 1
- 105 . 1 1 173 173 ASN N N 15 . 1 1 173 173 ASN H H 1 0.745
0.037 . . 1 175 ASN H 1 175 ASN H 16392 1
- 106 . 1 1 175 175 GLU N N 15 . 1 1 175 175 GLU H H 1 0.734
0.037 . . 1 177 GLU H 1 177 GLU H 16392 1
- 107 . 1 1 177 177 ASP N N 15 . 1 1 177 177 ASP H H 1 0.862
0.043 . . 1 179 ASP H 1 179 ASP H 16392 1
- 108 . 1 1 178 178 THR N N 15 . 1 1 178 178 THR H H 1 0.847
0.042 . . 1 180 THR H 1 180 THR H 16392 1
- 109 . 1 1 179 179 THR N N 15 . 1 1 179 179 THR H H 1 0.820
0.041 . . 1 181 THR H 1 181 THR H 16392 1
- 110 . 1 1 182 182 ALA N N 15 . 1 1 182 182 ALA H H 1 0.703
0.035 . . 1 184 ALA H 1 184 ALA H 16392 1
- 111 . 1 1 183 183 ALA N N 15 . 1 1 183 183 ALA H H 1 0.821
0.041 . . 1 185 ALA H 1 185 ALA H 16392 1
- 112 . 1 1 184 184 MET N N 15 . 1 1 184 184 MET H H 1 0.804
0.040 . . 1 186 MET H 1 186 MET H 16392 1
- 113 . 1 1 185 185 ALA N N 15 . 1 1 185 185 ALA H H 1 0.662
0.033 . . 1 187 ALA H 1 187 ALA H 16392 1
- 114 . 1 1 187 187 THR N N 15 . 1 1 187 187 THR H H 1 0.801
0.040 . . 1 189 THR H 1 189 THR H 16392 1
- 115 . 1 1 188 188 LEU N N 15 . 1 1 188 188 LEU H H 1 0.705
0.035 . . 1 190 LEU H 1 190 LEU H 16392 1
- 116 . 1 1 190 190 LYS N N 15 . 1 1 190 190 LYS H H 1 0.712
0.036 . . 1 192 LYS H 1 192 LYS H 16392 1
- 117 . 1 1 191 191 LEU N N 15 . 1 1 191 191 LEU H H 1 0.744
0.037 . . 1 193 LEU H 1 193 LEU H 16392 1
- 118 . 1 1 192 192 LEU N N 15 . 1 1 192 192 LEU H H 1 0.708
0.035 . . 1 194 LEU H 1 194 LEU H 16392 1
- 119 . 1 1 193 193 THR N N 15 . 1 1 193 193 THR H H 1 0.695
0.035 . . 1 195 THR H 1 195 THR H 16392 1
- 120 . 1 1 195 195 GLU N N 15 . 1 1 195 195 GLU H H 1 0.643
0.032 . . 1 197 GLU H 1 197 GLU H 16392 1
- 121 . 1 1 196 196 LEU N N 15 . 1 1 196 196 LEU H H 1 0.419
0.021 . . 1 198 LEU H 1 198 LEU H 16392 1
- 122 . 1 1 198 198 THR N N 15 . 1 1 198 198 THR H H 1 0.830
0.042 . . 1 200 THR H 1 200 THR H 16392 1
- 123 . 1 1 199 199 LEU N N 15 . 1 1 199 199 LEU H H 1 0.751
0.038 . . 1 201 LEU H 1 201 LEU H 16392 1
- 124 . 1 1 200 200 ALA N N 15 . 1 1 200 200 ALA H H 1 0.707
0.035 . . 1 202 ALA H 1 202 ALA H 16392 1
- 125 . 1 1 201 201 SER N N 15 . 1 1 201 201 SER H H 1 0.774
0.039 . . 1 203 SER H 1 203 SER H 16392 1
- 126 . 1 1 203 203 GLN N N 15 . 1 1 203 203 GLN H H 1 0.707
0.035 . . 1 205 GLN H 1 205 GLN H 16392 1
- 127 . 1 1 204 204 GLN N N 15 . 1 1 204 204 GLN H H 1 0.850
0.043 . . 1 206 GLN H 1 206 GLN H 16392 1
- 128 . 1 1 205 205 LEU N N 15 . 1 1 205 205 LEU H H 1 0.771
0.039 . . 1 207 LEU H 1 207 LEU H 16392 1
- 129 . 1 1 206 206 ILE N N 15 . 1 1 206 206 ILE H H 1 0.757
0.038 . . 1 208 ILE H 1 208 ILE H 16392 1
- 130 . 1 1 208 208 TRP N N 15 . 1 1 208 208 TRP H H 1 0.764
0.038 . . 1 210 TRP H 1 210 TRP H 16392 1
- 131 . 1 1 209 209 MET N N 15 . 1 1 209 209 MET H H 1 0.741
0.037 . . 1 211 MET H 1 211 MET H 16392 1
- 132 . 1 1 210 210 GLU N N 15 . 1 1 210 210 GLU H H 1 0.780
0.039 . . 1 212 GLU H 1 212 GLU H 16392 1
- 133 . 1 1 211 211 ALA N N 15 . 1 1 211 211 ALA H H 1 0.792
0.040 . . 1 213 ALA H 1 213 ALA H 16392 1
- 134 . 1 1 212 212 ASP N N 15 . 1 1 212 212 ASP H H 1 0.778
0.039 . . 1 214 ASP H 1 214 ASP H 16392 1
- 135 . 1 1 215 215 ALA N N 15 . 1 1 215 215 ALA H H 1 0.783
0.039 . . 1 217 ALA H 1 217 ALA H 16392 1
- 136 . 1 1 216 216 GLY N N 15 . 1 1 216 216 GLY H H 1 0.618
0.031 . . 1 218 GLY H 1 218 GLY H 16392 1
- 137 . 1 1 218 218 LEU N N 15 . 1 1 218 218 LEU H H 1 0.730
0.036 . . 1 220 LEU H 1 220 LEU H 16392 1
- 138 . 1 1 219 219 LEU N N 15 . 1 1 219 219 LEU H H 1 1.020
0.051 . . 1 221 LEU H 1 221 LEU H 16392 1
- 139 . 1 1 220 220 ARG N N 15 . 1 1 220 220 ARG H H 1 0.727
0.036 . . 1 222 ARG H 1 222 ARG H 16392 1
- 140 . 1 1 222 222 ALA N N 15 . 1 1 222 222 ALA H H 1 0.764
0.038 . . 1 224 ALA H 1 224 ALA H 16392 1
- 141 . 1 1 223 223 LEU N N 15 . 1 1 223 223 LEU H H 1 0.814
0.041 . . 1 225 LEU H 1 225 LEU H 16392 1
- 142 . 1 1 225 225 ALA N N 15 . 1 1 225 225 ALA H H 1 0.635
0.032 . . 1 227 ALA H 1 227 ALA H 16392 1
- 143 . 1 1 226 226 GLY N N 15 . 1 1 226 226 GLY H H 1 0.720
0.036 . . 1 228 GLY H 1 228 GLY H 16392 1
- 144 . 1 1 229 229 ILE N N 15 . 1 1 229 229 ILE H H 1 0.790
0.039 . . 1 231 ILE H 1 231 ILE H 16392 1
- 145 . 1 1 230 230 ALA N N 15 . 1 1 230 230 ALA H H 1 0.846
0.042 . . 1 232 ALA H 1 232 ALA H 16392 1
- 146 . 1 1 231 231 ASP N N 15 . 1 1 231 231 ASP H H 1 0.821
0.041 . . 1 233 ASP H 1 233 ASP H 16392 1
- 147 . 1 1 232 232 LYS N N 15 . 1 1 232 232 LYS H H 1 0.918
0.046 . . 1 234 LYS H 1 234 LYS H 16392 1
- 148 . 1 1 234 234 GLY N N 15 . 1 1 234 234 GLY H H 1 0.817
0.041 . . 1 236 GLY H 1 236 GLY H 16392 1
- 149 . 1 1 237 237 GLU N N 15 . 1 1 237 237 GLU H H 1 0.753
0.038 . . 1 239 GLU H 1 239 GLU H 16392 1
- 150 . 1 1 239 239 GLY N N 15 . 1 1 239 239 GLY H H 1 0.742
0.037 . . 1 241 GLY H 1 241 GLY H 16392 1
- 151 . 1 1 240 240 SER N N 15 . 1 1 240 240 SER H H 1 0.756
0.038 . . 1 242 SER H 1 242 SER H 16392 1
- 152 . 1 1 242 242 GLY N N 15 . 1 1 242 242 GLY H H 1 0.690
0.035 . . 1 244 GLY H 1 244 GLY H 16392 1
- 153 . 1 1 243 243 ILE N N 15 . 1 1 243 243 ILE H H 1 0.762
0.038 . . 1 245 ILE H 1 245 ILE H 16392 1
- 154 . 1 1 247 247 LEU N N 15 . 1 1 247 247 LEU H H 1 0.683
0.034 . . 1 249 LEU H 1 249 LEU H 16392 1
- 155 . 1 1 248 248 GLY N N 15 . 1 1 248 248 GLY H H 1 0.742
0.037 . . 1 250 GLY H 1 250 GLY H 16392 1
- 156 . 1 1 250 250 ASP N N 15 . 1 1 250 250 ASP H H 1 0.768
0.038 . . 1 252 ASP H 1 252 ASP H 16392 1
- 157 . 1 1 251 251 GLY N N 15 . 1 1 251 251 GLY H H 1 0.685
0.034 . . 1 253 GLY H 1 253 GLY H 16392 1
- 158 . 1 1 252 252 LYS N N 15 . 1 1 252 252 LYS H H 1 0.775
0.039 . . 1 254 LYS H 1 254 LYS H 16392 1
- 159 . 1 1 255 255 ARG N N 15 . 1 1 255 255 ARG H H 1 0.672
0.034 . . 1 257 ARG H 1 257 ARG H 16392 1
- 160 . 1 1 257 257 VAL N N 15 . 1 1 257 257 VAL H H 1 0.752
0.038 . . 1 259 VAL H 1 259 VAL H 16392 1
- 161 . 1 1 258 258 VAL N N 15 . 1 1 258 258 VAL H H 1 0.865
0.043 . . 1 260 VAL H 1 260 VAL H 16392 1
- 162 . 1 1 260 260 TYR N N 15 . 1 1 260 260 TYR H H 1 0.768
0.038 . . 1 262 TYR H 1 262 TYR H 16392 1
- 163 . 1 1 263 263 GLY N N 15 . 1 1 263 263 GLY H H 1 0.808
0.040 . . 1 265 GLY H 1 265 GLY H 16392 1
- 164 . 1 1 264 264 SER N N 15 . 1 1 264 264 SER H H 1 0.735
0.037 . . 1 266 SER H 1 266 SER H 16392 1
- 165 . 1 1 266 266 ALA N N 15 . 1 1 266 266 ALA H H 1 0.706
0.035 . . 1 268 ALA H 1 268 ALA H 16392 1
- 166 . 1 1 267 267 THR N N 15 . 1 1 267 267 THR H H 1 0.733
0.037 . . 1 269 THR H 1 269 THR H 16392 1
- 167 . 1 1 272 272 ASN N N 15 . 1 1 272 272 ASN H H 1 0.794
0.040 . . 1 274 ASN H 1 274 ASN H 16392 1
- 168 . 1 1 273 273 ARG N N 15 . 1 1 273 273 ARG H H 1 0.735
0.037 . . 1 275 ARG H 1 275 ARG H 16392 1
- 169 . 1 1 274 274 GLN N N 15 . 1 1 274 274 GLN H H 1 0.789
0.039 . . 1 276 GLN H 1 276 GLN H 16392 1
- 170 . 1 1 275 275 ILE N N 15 . 1 1 275 275 ILE H H 1 0.704
0.035 . . 1 277 ILE H 1 277 ILE H 16392 1
- 171 . 1 1 276 276 ALA N N 15 . 1 1 276 276 ALA H H 1 0.736
0.037 . . 1 278 ALA H 1 278 ALA H 16392 1
- 172 . 1 1 278 278 ILE N N 15 . 1 1 278 278 ILE H H 1 0.671
0.034 . . 1 280 ILE H 1 280 ILE H 16392 1
- 173 . 1 1 279 279 GLY N N 15 . 1 1 279 279 GLY H H 1 0.734
0.037 . . 1 281 GLY H 1 281 GLY H 16392 1
- 174 . 1 1 281 281 SER N N 15 . 1 1 281 281 SER H H 1 0.814
0.041 . . 1 283 SER H 1 283 SER H 16392 1
- 175 . 1 1 282 282 LEU N N 15 . 1 1 282 282 LEU H H 1 0.744
0.037 . . 1 284 LEU H 1 284 LEU H 16392 1
- 176 . 1 1 283 283 ILE N N 15 . 1 1 283 283 ILE H H 1 0.754
0.038 . . 1 285 ILE H 1 285 ILE H 16392 1
- 177 . 1 1 286 286 TRP N N 15 . 1 1 286 286 TRP H H 1 0.733
0.037 . . 1 288 TRP H 1 288 TRP H 16392 1
+ 1 . 1 1 26 26 GLY N N 15 . 1 1 26 26 GLY H H 1 0.540
0.027 . . 1 28 GLY N 1 28 GLY H 16392 1
+ 2 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 0.778
0.039 . . 1 30 LEU N 1 30 LEU H 16392 1
+ 3 . 1 1 29 29 VAL N N 15 . 1 1 29 29 VAL H H 1 0.724
0.036 . . 1 31 VAL N 1 31 VAL H 16392 1
+ 4 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.834
0.042 . . 1 32 LYS N 1 32 LYS H 16392 1
+ 5 . 1 1 32 32 LYS N N 15 . 1 1 32 32 LYS H H 1 0.732
0.037 . . 1 34 LYS N 1 34 LYS H 16392 1
+ 6 . 1 1 33 33 ASP N N 15 . 1 1 33 33 ASP H H 1 0.560
0.028 . . 1 35 ASP N 1 35 ASP H 16392 1
+ 7 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.662
0.033 . . 1 36 ALA N 1 36 ALA H 16392 1
+ 8 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.747
0.037 . . 1 37 GLU N 1 37 GLU H 16392 1
+ 9 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.731
0.037 . . 1 38 ASP N 1 38 ASP H 16392 1
+ 10 . 1 1 37 37 GLN N N 15 . 1 1 37 37 GLN H H 1 0.695
0.035 . . 1 39 GLN N 1 39 GLN H 16392 1
+ 11 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.766
0.038 . . 1 40 LEU N 1 40 LEU H 16392 1
+ 12 . 1 1 39 39 GLY N N 15 . 1 1 39 39 GLY H H 1 0.765
0.038 . . 1 41 GLY N 1 41 GLY H 16392 1
+ 13 . 1 1 41 41 ARG N N 15 . 1 1 41 41 ARG H H 1 0.568
0.028 . . 1 43 ARG N 1 43 ARG H 16392 1
+ 14 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.846
0.042 . . 1 44 VAL N 1 44 VAL H 16392 1
+ 15 . 1 1 44 44 TYR N N 15 . 1 1 44 44 TYR H H 1 0.789
0.039 . . 1 46 TYR N 1 46 TYR H 16392 1
+ 16 . 1 1 45 45 ILE N N 15 . 1 1 45 45 ILE H H 1 0.860
0.043 . . 1 47 ILE N 1 47 ILE H 16392 1
+ 17 . 1 1 46 46 GLU N N 15 . 1 1 46 46 GLU H H 1 0.768
0.038 . . 1 48 GLU N 1 48 GLU H 16392 1
+ 18 . 1 1 47 47 LEU N N 15 . 1 1 47 47 LEU H H 1 0.660
0.033 . . 1 49 LEU N 1 49 LEU H 16392 1
+ 19 . 1 1 49 49 LEU N N 15 . 1 1 49 49 LEU H H 1 0.715
0.036 . . 1 51 LEU N 1 51 LEU H 16392 1
+ 20 . 1 1 50 50 ASN N N 15 . 1 1 50 50 ASN H H 1 0.600
0.030 . . 1 52 ASN N 1 52 ASN H 16392 1
+ 21 . 1 1 52 52 GLY N N 15 . 1 1 52 52 GLY H H 1 0.812
0.041 . . 1 54 GLY N 1 54 GLY H 16392 1
+ 22 . 1 1 54 54 ILE N N 15 . 1 1 54 54 ILE H H 1 0.695
0.035 . . 1 56 ILE N 1 56 ILE H 16392 1
+ 23 . 1 1 55 55 LEU N N 15 . 1 1 55 55 LEU H H 1 0.795
0.040 . . 1 57 LEU N 1 57 LEU H 16392 1
+ 24 . 1 1 56 56 GLU N N 15 . 1 1 56 56 GLU H H 1 0.684
0.034 . . 1 58 GLU N 1 58 GLU H 16392 1
+ 25 . 1 1 57 57 SER N N 15 . 1 1 57 57 SER H H 1 0.725
0.036 . . 1 59 SER N 1 59 SER H 16392 1
+ 26 . 1 1 58 58 PHE N N 15 . 1 1 58 58 PHE H H 1 0.698
0.035 . . 1 60 PHE N 1 60 PHE H 16392 1
+ 27 . 1 1 59 59 ARG N N 15 . 1 1 59 59 ARG H H 1 0.798
0.040 . . 1 61 ARG N 1 61 ARG H 16392 1
+ 28 . 1 1 62 62 GLU N N 15 . 1 1 62 62 GLU H H 1 0.689
0.034 . . 1 64 GLU N 1 64 GLU H 16392 1
+ 29 . 1 1 63 63 ARG N N 15 . 1 1 63 63 ARG H H 1 0.775
0.039 . . 1 65 ARG N 1 65 ARG H 16392 1
+ 30 . 1 1 66 66 MET N N 15 . 1 1 66 66 MET H H 1 0.790
0.040 . . 1 68 MET N 1 68 MET H 16392 1
+ 31 . 1 1 67 67 MET N N 15 . 1 1 67 67 MET H H 1 0.725
0.036 . . 1 69 MET N 1 69 MET H 16392 1
+ 32 . 1 1 69 69 THR N N 15 . 1 1 69 69 THR H H 1 0.776
0.039 . . 1 71 THR N 1 71 THR H 16392 1
+ 33 . 1 1 70 70 PHE N N 15 . 1 1 70 70 PHE H H 1 0.791
0.040 . . 1 72 PHE N 1 72 PHE H 16392 1
+ 34 . 1 1 71 71 LYS N N 15 . 1 1 71 71 LYS H H 1 0.783
0.039 . . 1 73 LYS N 1 73 LYS H 16392 1
+ 35 . 1 1 72 72 VAL N N 15 . 1 1 72 72 VAL H H 1 0.651
0.033 . . 1 74 VAL N 1 74 VAL H 16392 1
+ 36 . 1 1 73 73 LEU N N 15 . 1 1 73 73 LEU H H 1 0.690
0.035 . . 1 75 LEU N 1 75 LEU H 16392 1
+ 37 . 1 1 74 74 LEU N N 15 . 1 1 74 74 LEU H H 1 0.677
0.034 . . 1 76 LEU N 1 76 LEU H 16392 1
+ 38 . 1 1 75 75 CYS N N 15 . 1 1 75 75 CYS H H 1 0.786
0.039 . . 1 77 CYS N 1 77 CYS H 16392 1
+ 39 . 1 1 76 76 GLY N N 15 . 1 1 76 76 GLY H H 1 0.738
0.037 . . 1 78 GLY N 1 78 GLY H 16392 1
+ 40 . 1 1 77 77 ALA N N 15 . 1 1 77 77 ALA H H 1 0.875
0.044 . . 1 79 ALA N 1 79 ALA H 16392 1
+ 41 . 1 1 78 78 VAL N N 15 . 1 1 78 78 VAL H H 1 0.747
0.037 . . 1 80 VAL N 1 80 VAL H 16392 1
+ 42 . 1 1 79 79 LEU N N 15 . 1 1 79 79 LEU H H 1 0.700
0.035 . . 1 81 LEU N 1 81 LEU H 16392 1
+ 43 . 1 1 80 80 SER N N 15 . 1 1 80 80 SER H H 1 0.772
0.039 . . 1 82 SER N 1 82 SER H 16392 1
+ 44 . 1 1 81 81 ARG N N 15 . 1 1 81 81 ARG H H 1 0.758
0.038 . . 1 83 ARG N 1 83 ARG H 16392 1
+ 45 . 1 1 84 84 ALA N N 15 . 1 1 84 84 ALA H H 1 0.791
0.040 . . 1 86 ALA N 1 86 ALA H 16392 1
+ 46 . 1 1 85 85 GLY N N 15 . 1 1 85 85 GLY H H 1 0.772
0.039 . . 1 87 GLY N 1 87 GLY H 16392 1
+ 47 . 1 1 86 86 GLN N N 15 . 1 1 86 86 GLN H H 1 0.747
0.037 . . 1 88 GLN N 1 88 GLN H 16392 1
+ 48 . 1 1 87 87 GLU N N 15 . 1 1 87 87 GLU H H 1 0.796
0.040 . . 1 89 GLU N 1 89 GLU H 16392 1
+ 49 . 1 1 88 88 GLN N N 15 . 1 1 88 88 GLN H H 1 0.720
0.036 . . 1 90 GLN N 1 90 GLN H 16392 1
+ 50 . 1 1 89 89 LEU N N 15 . 1 1 89 89 LEU H H 1 0.731
0.037 . . 1 91 LEU N 1 91 LEU H 16392 1
+ 51 . 1 1 91 91 ARG N N 15 . 1 1 91 91 ARG H H 1 0.765
0.038 . . 1 93 ARG N 1 93 ARG H 16392 1
+ 52 . 1 1 92 92 ARG N N 15 . 1 1 92 92 ARG H H 1 0.698
0.035 . . 1 94 ARG N 1 94 ARG H 16392 1
+ 53 . 1 1 93 93 ILE N N 15 . 1 1 93 93 ILE H H 1 0.817
0.041 . . 1 95 ILE N 1 95 ILE H 16392 1
+ 54 . 1 1 95 95 TYR N N 15 . 1 1 95 95 TYR H H 1 0.661
0.033 . . 1 97 TYR N 1 97 TYR H 16392 1
+ 55 . 1 1 96 96 SER N N 15 . 1 1 96 96 SER H H 1 0.722
0.036 . . 1 98 SER N 1 98 SER H 16392 1
+ 56 . 1 1 97 97 GLN N N 15 . 1 1 97 97 GLN H H 1 0.689
0.034 . . 1 99 GLN N 1 99 GLN H 16392 1
+ 57 . 1 1 98 98 ASN N N 15 . 1 1 98 98 ASN H H 1 0.732
0.037 . . 1 100 ASN N 1 100 ASN H 16392 1
+ 58 . 1 1 99 99 ASP N N 15 . 1 1 99 99 ASP H H 1 0.749
0.037 . . 1 101 ASP N 1 101 ASP H 16392 1
+ 59 . 1 1 100 100 LEU N N 15 . 1 1 100 100 LEU H H 1 0.767
0.038 . . 1 102 LEU N 1 102 LEU H 16392 1
+ 60 . 1 1 101 101 VAL N N 15 . 1 1 101 101 VAL H H 1 0.743
0.037 . . 1 103 VAL N 1 103 VAL H 16392 1
+ 61 . 1 1 102 102 GLU N N 15 . 1 1 102 102 GLU H H 1 0.770
0.039 . . 1 104 GLU N 1 104 GLU H 16392 1
+ 62 . 1 1 103 103 TYR N N 15 . 1 1 103 103 TYR H H 1 0.691
0.035 . . 1 105 TYR N 1 105 TYR H 16392 1
+ 63 . 1 1 104 104 SER N N 15 . 1 1 104 104 SER H H 1 0.724
0.036 . . 1 106 SER N 1 106 SER H 16392 1
+ 64 . 1 1 107 107 THR N N 15 . 1 1 107 107 THR H H 1 0.759
0.038 . . 1 109 THR N 1 109 THR H 16392 1
+ 65 . 1 1 108 108 GLU N N 15 . 1 1 108 108 GLU H H 1 0.821
0.041 . . 1 110 GLU N 1 110 GLU H 16392 1
+ 66 . 1 1 109 109 LYS N N 15 . 1 1 109 109 LYS H H 1 0.700
0.035 . . 1 111 LYS N 1 111 LYS H 16392 1
+ 67 . 1 1 110 110 HIS N N 15 . 1 1 110 110 HIS H H 1 0.704
0.035 . . 1 112 HIS N 1 112 HIS H 16392 1
+ 68 . 1 1 111 111 LEU N N 15 . 1 1 111 111 LEU H H 1 0.759
0.038 . . 1 113 LEU N 1 113 LEU H 16392 1
+ 69 . 1 1 112 112 THR N N 15 . 1 1 112 112 THR H H 1 0.660
0.033 . . 1 114 THR N 1 114 THR H 16392 1
+ 70 . 1 1 113 113 ASP N N 15 . 1 1 113 113 ASP H H 1 0.608
0.030 . . 1 115 ASP N 1 115 ASP H 16392 1
+ 71 . 1 1 115 115 MET N N 15 . 1 1 115 115 MET H H 1 0.756
0.038 . . 1 117 MET N 1 117 MET H 16392 1
+ 72 . 1 1 116 116 THR N N 15 . 1 1 116 116 THR H H 1 0.742
0.037 . . 1 118 THR N 1 118 THR H 16392 1
+ 73 . 1 1 118 118 ARG N N 15 . 1 1 118 118 ARG H H 1 0.741
0.037 . . 1 120 ARG N 1 120 ARG H 16392 1
+ 74 . 1 1 119 119 GLU N N 15 . 1 1 119 119 GLU H H 1 0.811
0.041 . . 1 121 GLU N 1 121 GLU H 16392 1
+ 75 . 1 1 120 120 LEU N N 15 . 1 1 120 120 LEU H H 1 0.778
0.039 . . 1 122 LEU N 1 122 LEU H 16392 1
+ 76 . 1 1 125 125 ILE N N 15 . 1 1 125 125 ILE H H 1 0.673
0.034 . . 1 127 ILE N 1 127 ILE H 16392 1
+ 77 . 1 1 126 126 THR N N 15 . 1 1 126 126 THR H H 1 0.641
0.032 . . 1 128 THR N 1 128 THR H 16392 1
+ 78 . 1 1 129 129 ASP N N 15 . 1 1 129 129 ASP H H 1 0.826
0.041 . . 1 131 ASP N 1 131 ASP H 16392 1
+ 79 . 1 1 130 130 ASN N N 15 . 1 1 130 130 ASN H H 1 0.734
0.037 . . 1 132 ASN N 1 132 ASN H 16392 1
+ 80 . 1 1 134 134 ASN N N 15 . 1 1 134 134 ASN H H 1 0.794
0.040 . . 1 136 ASN N 1 136 ASN H 16392 1
+ 81 . 1 1 135 135 LEU N N 15 . 1 1 135 135 LEU H H 1 0.739
0.037 . . 1 137 LEU N 1 137 LEU H 16392 1
+ 82 . 1 1 136 136 LEU N N 15 . 1 1 136 136 LEU H H 1 0.664
0.033 . . 1 138 LEU N 1 138 LEU H 16392 1
+ 83 . 1 1 139 139 THR N N 15 . 1 1 139 139 THR H H 1 0.709
0.035 . . 1 141 THR N 1 141 THR H 16392 1
+ 84 . 1 1 140 140 ILE N N 15 . 1 1 140 140 ILE H H 1 0.720
0.036 . . 1 142 ILE N 1 142 ILE H 16392 1
+ 85 . 1 1 141 141 GLY N N 15 . 1 1 141 141 GLY H H 1 0.726
0.036 . . 1 143 GLY N 1 143 GLY H 16392 1
+ 86 . 1 1 142 142 GLY N N 15 . 1 1 142 142 GLY H H 1 0.772
0.039 . . 1 144 GLY N 1 144 GLY H 16392 1
+ 87 . 1 1 144 144 LYS N N 15 . 1 1 144 144 LYS H H 1 0.770
0.038 . . 1 146 LYS N 1 146 LYS H 16392 1
+ 88 . 1 1 145 145 GLU N N 15 . 1 1 145 145 GLU H H 1 0.868
0.043 . . 1 147 GLU N 1 147 GLU H 16392 1
+ 89 . 1 1 146 146 LEU N N 15 . 1 1 146 146 LEU H H 1 0.809
0.040 . . 1 148 LEU N 1 148 LEU H 16392 1
+ 90 . 1 1 147 147 THR N N 15 . 1 1 147 147 THR H H 1 0.856
0.043 . . 1 149 THR N 1 149 THR H 16392 1
+ 91 . 1 1 148 148 ALA N N 15 . 1 1 148 148 ALA H H 1 0.713
0.036 . . 1 150 ALA N 1 150 ALA H 16392 1
+ 92 . 1 1 149 149 PHE N N 15 . 1 1 149 149 PHE H H 1 0.781
0.039 . . 1 151 PHE N 1 151 PHE H 16392 1
+ 93 . 1 1 151 151 HIS N N 15 . 1 1 151 151 HIS H H 1 0.664
0.033 . . 1 153 HIS N 1 153 HIS H 16392 1
+ 94 . 1 1 152 152 ASN N N 15 . 1 1 152 152 ASN H H 1 0.738
0.037 . . 1 154 ASN N 1 154 ASN H 16392 1
+ 95 . 1 1 153 153 MET N N 15 . 1 1 153 153 MET H H 1 0.742
0.037 . . 1 155 MET N 1 155 MET H 16392 1
+ 96 . 1 1 156 156 HIS N N 15 . 1 1 156 156 HIS H H 1 0.668
0.033 . . 1 158 HIS N 1 158 HIS H 16392 1
+ 97 . 1 1 158 158 THR N N 15 . 1 1 158 158 THR H H 1 0.813
0.041 . . 1 160 THR N 1 160 THR H 16392 1
+ 98 . 1 1 159 159 ARG N N 15 . 1 1 159 159 ARG H H 1 0.783
0.039 . . 1 161 ARG N 1 161 ARG H 16392 1
+ 99 . 1 1 161 161 ASP N N 15 . 1 1 161 161 ASP H H 1 0.692
0.035 . . 1 163 ASP N 1 163 ASP H 16392 1
+ 100 . 1 1 162 162 ARG N N 15 . 1 1 162 162 ARG H H 1 0.725
0.036 . . 1 164 ARG N 1 164 ARG H 16392 1
+ 101 . 1 1 164 164 GLU N N 15 . 1 1 164 164 GLU H H 1 0.671
0.034 . . 1 166 GLU N 1 166 GLU H 16392 1
+ 102 . 1 1 167 167 LEU N N 15 . 1 1 167 167 LEU H H 1 0.795
0.040 . . 1 169 LEU N 1 169 LEU H 16392 1
+ 103 . 1 1 168 168 ASN N N 15 . 1 1 168 168 ASN H H 1 0.772
0.039 . . 1 170 ASN N 1 170 ASN H 16392 1
+ 104 . 1 1 169 169 GLU N N 15 . 1 1 169 169 GLU H H 1 0.777
0.039 . . 1 171 GLU N 1 171 GLU H 16392 1
+ 105 . 1 1 173 173 ASN N N 15 . 1 1 173 173 ASN H H 1 0.745
0.037 . . 1 175 ASN N 1 175 ASN H 16392 1
+ 106 . 1 1 175 175 GLU N N 15 . 1 1 175 175 GLU H H 1 0.734
0.037 . . 1 177 GLU N 1 177 GLU H 16392 1
+ 107 . 1 1 177 177 ASP N N 15 . 1 1 177 177 ASP H H 1 0.862
0.043 . . 1 179 ASP N 1 179 ASP H 16392 1
+ 108 . 1 1 178 178 THR N N 15 . 1 1 178 178 THR H H 1 0.847
0.042 . . 1 180 THR N 1 180 THR H 16392 1
+ 109 . 1 1 179 179 THR N N 15 . 1 1 179 179 THR H H 1 0.820
0.041 . . 1 181 THR N 1 181 THR H 16392 1
+ 110 . 1 1 182 182 ALA N N 15 . 1 1 182 182 ALA H H 1 0.703
0.035 . . 1 184 ALA N 1 184 ALA H 16392 1
+ 111 . 1 1 183 183 ALA N N 15 . 1 1 183 183 ALA H H 1 0.821
0.041 . . 1 185 ALA N 1 185 ALA H 16392 1
+ 112 . 1 1 184 184 MET N N 15 . 1 1 184 184 MET H H 1 0.804
0.040 . . 1 186 MET N 1 186 MET H 16392 1
+ 113 . 1 1 185 185 ALA N N 15 . 1 1 185 185 ALA H H 1 0.662
0.033 . . 1 187 ALA N 1 187 ALA H 16392 1
+ 114 . 1 1 187 187 THR N N 15 . 1 1 187 187 THR H H 1 0.801
0.040 . . 1 189 THR N 1 189 THR H 16392 1
+ 115 . 1 1 188 188 LEU N N 15 . 1 1 188 188 LEU H H 1 0.705
0.035 . . 1 190 LEU N 1 190 LEU H 16392 1
+ 116 . 1 1 190 190 LYS N N 15 . 1 1 190 190 LYS H H 1 0.712
0.036 . . 1 192 LYS N 1 192 LYS H 16392 1
+ 117 . 1 1 191 191 LEU N N 15 . 1 1 191 191 LEU H H 1 0.744
0.037 . . 1 193 LEU N 1 193 LEU H 16392 1
+ 118 . 1 1 192 192 LEU N N 15 . 1 1 192 192 LEU H H 1 0.708
0.035 . . 1 194 LEU N 1 194 LEU H 16392 1
+ 119 . 1 1 193 193 THR N N 15 . 1 1 193 193 THR H H 1 0.695
0.035 . . 1 195 THR N 1 195 THR H 16392 1
+ 120 . 1 1 195 195 GLU N N 15 . 1 1 195 195 GLU H H 1 0.643
0.032 . . 1 197 GLU N 1 197 GLU H 16392 1
+ 121 . 1 1 196 196 LEU N N 15 . 1 1 196 196 LEU H H 1 0.419
0.021 . . 1 198 LEU N 1 198 LEU H 16392 1
+ 122 . 1 1 198 198 THR N N 15 . 1 1 198 198 THR H H 1 0.830
0.042 . . 1 200 THR N 1 200 THR H 16392 1
+ 123 . 1 1 199 199 LEU N N 15 . 1 1 199 199 LEU H H 1 0.751
0.038 . . 1 201 LEU N 1 201 LEU H 16392 1
+ 124 . 1 1 200 200 ALA N N 15 . 1 1 200 200 ALA H H 1 0.707
0.035 . . 1 202 ALA N 1 202 ALA H 16392 1
+ 125 . 1 1 201 201 SER N N 15 . 1 1 201 201 SER H H 1 0.774
0.039 . . 1 203 SER N 1 203 SER H 16392 1
+ 126 . 1 1 203 203 GLN N N 15 . 1 1 203 203 GLN H H 1 0.707
0.035 . . 1 205 GLN N 1 205 GLN H 16392 1
+ 127 . 1 1 204 204 GLN N N 15 . 1 1 204 204 GLN H H 1 0.850
0.043 . . 1 206 GLN N 1 206 GLN H 16392 1
+ 128 . 1 1 205 205 LEU N N 15 . 1 1 205 205 LEU H H 1 0.771
0.039 . . 1 207 LEU N 1 207 LEU H 16392 1
+ 129 . 1 1 206 206 ILE N N 15 . 1 1 206 206 ILE H H 1 0.757
0.038 . . 1 208 ILE N 1 208 ILE H 16392 1
+ 130 . 1 1 208 208 TRP N N 15 . 1 1 208 208 TRP H H 1 0.764
0.038 . . 1 210 TRP N 1 210 TRP H 16392 1
+ 131 . 1 1 209 209 MET N N 15 . 1 1 209 209 MET H H 1 0.741
0.037 . . 1 211 MET N 1 211 MET H 16392 1
+ 132 . 1 1 210 210 GLU N N 15 . 1 1 210 210 GLU H H 1 0.780
0.039 . . 1 212 GLU N 1 212 GLU H 16392 1
+ 133 . 1 1 211 211 ALA N N 15 . 1 1 211 211 ALA H H 1 0.792
0.040 . . 1 213 ALA N 1 213 ALA H 16392 1
+ 134 . 1 1 212 212 ASP N N 15 . 1 1 212 212 ASP H H 1 0.778
0.039 . . 1 214 ASP N 1 214 ASP H 16392 1
+ 135 . 1 1 215 215 ALA N N 15 . 1 1 215 215 ALA H H 1 0.783
0.039 . . 1 217 ALA N 1 217 ALA H 16392 1
+ 136 . 1 1 216 216 GLY N N 15 . 1 1 216 216 GLY H H 1 0.618
0.031 . . 1 218 GLY N 1 218 GLY H 16392 1
+ 137 . 1 1 218 218 LEU N N 15 . 1 1 218 218 LEU H H 1 0.730
0.036 . . 1 220 LEU N 1 220 LEU H 16392 1
+ 138 . 1 1 219 219 LEU N N 15 . 1 1 219 219 LEU H H 1 1.020
0.051 . . 1 221 LEU N 1 221 LEU H 16392 1
+ 139 . 1 1 220 220 ARG N N 15 . 1 1 220 220 ARG H H 1 0.727
0.036 . . 1 222 ARG N 1 222 ARG H 16392 1
+ 140 . 1 1 222 222 ALA N N 15 . 1 1 222 222 ALA H H 1 0.764
0.038 . . 1 224 ALA N 1 224 ALA H 16392 1
+ 141 . 1 1 223 223 LEU N N 15 . 1 1 223 223 LEU H H 1 0.814
0.041 . . 1 225 LEU N 1 225 LEU H 16392 1
+ 142 . 1 1 225 225 ALA N N 15 . 1 1 225 225 ALA H H 1 0.635
0.032 . . 1 227 ALA N 1 227 ALA H 16392 1
+ 143 . 1 1 226 226 GLY N N 15 . 1 1 226 226 GLY H H 1 0.720
0.036 . . 1 228 GLY N 1 228 GLY H 16392 1
+ 144 . 1 1 229 229 ILE N N 15 . 1 1 229 229 ILE H H 1 0.790
0.039 . . 1 231 ILE N 1 231 ILE H 16392 1
+ 145 . 1 1 230 230 ALA N N 15 . 1 1 230 230 ALA H H 1 0.846
0.042 . . 1 232 ALA N 1 232 ALA H 16392 1
+ 146 . 1 1 231 231 ASP N N 15 . 1 1 231 231 ASP H H 1 0.821
0.041 . . 1 233 ASP N 1 233 ASP H 16392 1
+ 147 . 1 1 232 232 LYS N N 15 . 1 1 232 232 LYS H H 1 0.918
0.046 . . 1 234 LYS N 1 234 LYS H 16392 1
+ 148 . 1 1 234 234 GLY N N 15 . 1 1 234 234 GLY H H 1 0.817
0.041 . . 1 236 GLY N 1 236 GLY H 16392 1
+ 149 . 1 1 237 237 GLU N N 15 . 1 1 237 237 GLU H H 1 0.753
0.038 . . 1 239 GLU N 1 239 GLU H 16392 1
+ 150 . 1 1 239 239 GLY N N 15 . 1 1 239 239 GLY H H 1 0.742
0.037 . . 1 241 GLY N 1 241 GLY H 16392 1
+ 151 . 1 1 240 240 SER N N 15 . 1 1 240 240 SER H H 1 0.756
0.038 . . 1 242 SER N 1 242 SER H 16392 1
+ 152 . 1 1 242 242 GLY N N 15 . 1 1 242 242 GLY H H 1 0.690
0.035 . . 1 244 GLY N 1 244 GLY H 16392 1
+ 153 . 1 1 243 243 ILE N N 15 . 1 1 243 243 ILE H H 1 0.762
0.038 . . 1 245 ILE N 1 245 ILE H 16392 1
+ 154 . 1 1 247 247 LEU N N 15 . 1 1 247 247 LEU H H 1 0.683
0.034 . . 1 249 LEU N 1 249 LEU H 16392 1
+ 155 . 1 1 248 248 GLY N N 15 . 1 1 248 248 GLY H H 1 0.742
0.037 . . 1 250 GLY N 1 250 GLY H 16392 1
+ 156 . 1 1 250 250 ASP N N 15 . 1 1 250 250 ASP H H 1 0.768
0.038 . . 1 252 ASP N 1 252 ASP H 16392 1
+ 157 . 1 1 251 251 GLY N N 15 . 1 1 251 251 GLY H H 1 0.685
0.034 . . 1 253 GLY N 1 253 GLY H 16392 1
+ 158 . 1 1 252 252 LYS N N 15 . 1 1 252 252 LYS H H 1 0.775
0.039 . . 1 254 LYS N 1 254 LYS H 16392 1
+ 159 . 1 1 255 255 ARG N N 15 . 1 1 255 255 ARG H H 1 0.672
0.034 . . 1 257 ARG N 1 257 ARG H 16392 1
+ 160 . 1 1 257 257 VAL N N 15 . 1 1 257 257 VAL H H 1 0.752
0.038 . . 1 259 VAL N 1 259 VAL H 16392 1
+ 161 . 1 1 258 258 VAL N N 15 . 1 1 258 258 VAL H H 1 0.865
0.043 . . 1 260 VAL N 1 260 VAL H 16392 1
+ 162 . 1 1 260 260 TYR N N 15 . 1 1 260 260 TYR H H 1 0.768
0.038 . . 1 262 TYR N 1 262 TYR H 16392 1
+ 163 . 1 1 263 263 GLY N N 15 . 1 1 263 263 GLY H H 1 0.808
0.040 . . 1 265 GLY N 1 265 GLY H 16392 1
+ 164 . 1 1 264 264 SER N N 15 . 1 1 264 264 SER H H 1 0.735
0.037 . . 1 266 SER N 1 266 SER H 16392 1
+ 165 . 1 1 266 266 ALA N N 15 . 1 1 266 266 ALA H H 1 0.706
0.035 . . 1 268 ALA N 1 268 ALA H 16392 1
+ 166 . 1 1 267 267 THR N N 15 . 1 1 267 267 THR H H 1 0.733
0.037 . . 1 269 THR N 1 269 THR H 16392 1
+ 167 . 1 1 272 272 ASN N N 15 . 1 1 272 272 ASN H H 1 0.794
0.040 . . 1 274 ASN N 1 274 ASN H 16392 1
+ 168 . 1 1 273 273 ARG N N 15 . 1 1 273 273 ARG H H 1 0.735
0.037 . . 1 275 ARG N 1 275 ARG H 16392 1
+ 169 . 1 1 274 274 GLN N N 15 . 1 1 274 274 GLN H H 1 0.789
0.039 . . 1 276 GLN N 1 276 GLN H 16392 1
+ 170 . 1 1 275 275 ILE N N 15 . 1 1 275 275 ILE H H 1 0.704
0.035 . . 1 277 ILE N 1 277 ILE H 16392 1
+ 171 . 1 1 276 276 ALA N N 15 . 1 1 276 276 ALA H H 1 0.736
0.037 . . 1 278 ALA N 1 278 ALA H 16392 1
+ 172 . 1 1 278 278 ILE N N 15 . 1 1 278 278 ILE H H 1 0.671
0.034 . . 1 280 ILE N 1 280 ILE H 16392 1
+ 173 . 1 1 279 279 GLY N N 15 . 1 1 279 279 GLY H H 1 0.734
0.037 . . 1 281 GLY N 1 281 GLY H 16392 1
+ 174 . 1 1 281 281 SER N N 15 . 1 1 281 281 SER H H 1 0.814
0.041 . . 1 283 SER N 1 283 SER H 16392 1
+ 175 . 1 1 282 282 LEU N N 15 . 1 1 282 282 LEU H H 1 0.744
0.037 . . 1 284 LEU N 1 284 LEU H 16392 1
+ 176 . 1 1 283 283 ILE N N 15 . 1 1 283 283 ILE H H 1 0.754
0.038 . . 1 285 ILE N 1 285 ILE H 16392 1
+ 177 . 1 1 286 286 TRP N N 15 . 1 1 286 286 TRP H H 1 0.733
0.037 . . 1 288 TRP N 1 288 TRP H 16392 1

stop_

diff -urd ./bmr16925.str ../bmr3.1_files/bmr16925.str
--- ./bmr16925.str 2011-02-02 14:57:31.000000000 +0100
+++ ../bmr3.1_files/bmr16925.str 2011-02-03 17:35:27.000000000 +0100
@@ -2213,7 +2213,6 @@
58 . 1 1 68 68 VAL N N 15 0.8728 0.0038 1.05E-11
6.4E-12 . . . . . . . 4 . . . . . . . . . . 68 VAL
N 16925 1
59 . 1 1 69 69 GLY N N 15 0.901 0.0046 .
. . . . . . . . 1 . . . . . . . . . . 69 GLY
N 16925 1
60 . 1 1 71 71 ARG N N 15 0.8909 0.0047 .
. . . . . . . . 1 . . . . . . . . . . 71 ARG
N 16925 1
- 61 . 1 1 72 72 ALA N N 15 87.25 1.000198836
0.000000174 0.000000165 . . . . . . . 5 . . . . . . . . . . 72
ALA N 16925 1
62 . 1 1 73 73 LYS N N 15 0.8456 0.0036 .
. . . . . . . . 3 . . . . . . . . . . 73 LYS
N 16925 1
63 . 1 1 74 74 LEU N N 15 0.8617 0.0048 1.58E-11
7.89E-12 . . . . . . . 2 . . . . . . . . . . 74 LEU
N 16925 1
64 . 1 1 75 75 THR N N 15 0.8286 0.0037 .
. . . . . . . . 3 . . . . . . . . . . 75 THR
N 16925 1
diff -urd ./bmr17010.str ../bmr3.1_files/bmr17010.str
--- ./bmr17010.str 2011-02-02 14:57:32.000000000 +0100
+++ ../bmr3.1_files/bmr17010.str 2011-02-14 17:47:11.000000000 +0100
@@ -1816,78 +1816,78 @@
_Heteronucl_NOE.Entry_ID
_Heteronucl_NOE.Heteronucl_NOE_list_ID

- 1 . 1 1 4 4 GLN N N 15 . 1 1 4 4 GLN H H 1 -2.15 0.83
. . 1 4 Gln H 1 4 Gln N 17010 1
- 2 . 1 1 7 7 TYR N N 15 . 1 1 7 7 TYR H H 1 -0.24 0.10
. . 1 7 Tyr H 1 7 Tyr N 17010 1
- 3 . 1 1 9 9 ALA N N 15 . 1 1 9 9 ALA H H 1 -0.75 1.06
. . 1 9 Ala H 1 9 Ala N 17010 1
- 4 . 1 1 11 11 MET N N 15 . 1 1 11 11 MET H H 1 0.41 0.12
. . 1 11 Met H 1 11 Met N 17010 1
- 5 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 0.39 0.02
. . 1 12 Ala H 1 12 Ala N 17010 1
- 6 . 1 1 14 14 GLN N N 15 . 1 1 14 14 GLN H H 1 0.6 0.24
. . 1 14 Gln H 1 14 Gln N 17010 1
- 7 . 1 1 17 17 GLN N N 15 . 1 1 17 17 GLN H H 1 0.61 0.05
. . 1 17 Gln H 1 17 Gln N 17010 1
- 8 . 1 1 18 18 GLU N N 15 . 1 1 18 18 GLU H H 1 0.71 0.1
. . 1 18 Glu H 1 18 Glu N 17010 1
- 9 . 1 1 19 19 TRP N N 15 . 1 1 19 19 TRP H H 1 0.79 0.06
. . 1 19 Trp H 1 19 Trp N 17010 1
- 10 . 1 1 20 20 LEU N N 15 . 1 1 20 20 LEU H H 1 0.78 0.02
. . 1 20 Leu H 1 20 Leu N 17010 1
- 11 . 1 1 22 22 PHE N N 15 . 1 1 22 22 PHE H H 1 0.77 0.06
. . 1 22 Phe H 1 22 Phe N 17010 1
- 12 . 1 1 23 23 VAL N N 15 . 1 1 23 23 VAL H H 1 0.82 0.07
. . 1 23 Val H 1 23 Val N 17010 1
- 13 . 1 1 25 25 LEU N N 15 . 1 1 25 25 LEU H H 1 0.8 0.04
. . 1 25 Leu H 1 25 Leu N 17010 1
- 14 . 1 1 26 26 LEU N N 15 . 1 1 26 26 LEU H H 1 0.79 0.01
. . 1 26 Leu H 1 26 Leu N 17010 1
- 15 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.79 0.08
. . 1 27 Lys H 1 27 Lys N 17010 1
- 16 . 1 1 28 28 ASN N N 15 . 1 1 28 28 ASN H H 1 0.81 0.04
. . 1 28 Asn H 1 28 Asn N 17010 1
- 17 . 1 1 29 29 ALA N N 15 . 1 1 29 29 ALA H H 1 0.78 0.05
. . 1 29 Ala H 1 29 Ala N 17010 1
- 18 . 1 1 30 30 TYR N N 15 . 1 1 30 30 TYR H H 1 0.81 0.04
. . 1 30 Tyr H 1 30 Tyr N 17010 1
- 19 . 1 1 31 31 GLN N N 15 . 1 1 31 31 GLN H H 1 0.81 0.07
. . 1 31 Gln H 1 31 Gln N 17010 1
- 20 . 1 1 32 32 ASN N N 15 . 1 1 32 32 ASN H H 1 0.79 0.06
. . 1 32 Asn H 1 32 Asn N 17010 1
- 21 . 1 1 33 33 ASP N N 15 . 1 1 33 33 ASP H H 1 0.75 0.08
. . 1 33 Asp H 1 33 Asp N 17010 1
- 22 . 1 1 34 34 LEU N N 15 . 1 1 34 34 LEU H H 1 0.79 0.04
. . 1 34 Leu H 1 34 Leu N 17010 1
- 23 . 1 1 35 35 HIS N N 15 . 1 1 35 35 HIS H H 1 0.87 0.05
. . 1 35 His H 1 35 His N 17010 1
- 24 . 1 1 36 36 LEU N N 15 . 1 1 36 36 LEU H H 1 0.8 0.07
. . 1 36 Leu H 1 36 Leu N 17010 1
- 25 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.73 0.06
. . 1 38 Leu H 1 38 Leu N 17010 1
- 26 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.84 0.02
. . 1 39 Leu H 1 39 Leu N 17010 1
- 27 . 1 1 40 40 ASN N N 15 . 1 1 40 40 ASN H H 1 0.8 0.07
. . 1 40 Asn H 1 40 Asn N 17010 1
- 28 . 1 1 41 41 LEU N N 15 . 1 1 41 41 LEU H H 1 0.85 0.04
. . 1 41 Leu H 1 41 Leu N 17010 1
- 29 . 1 1 42 42 MET N N 15 . 1 1 42 42 MET H H 1 0.83 0.09
. . 1 42 Met H 1 42 Met N 17010 1
- 30 . 1 1 43 43 LEU N N 15 . 1 1 43 43 LEU H H 1 0.81 0.03
. . 1 43 Leu H 1 43 Leu N 17010 1
- 31 . 1 1 46 46 ASP N N 15 . 1 1 46 46 ASP H H 1 0.77 0.06
. . 1 46 Asp H 1 46 Asp N 17010 1
- 32 . 1 1 47 47 GLU N N 15 . 1 1 47 47 GLU H H 1 0.81 0.06
. . 1 47 Glu H 1 47 Glu N 17010 1
- 33 . 1 1 48 48 ARG N N 15 . 1 1 48 48 ARG H H 1 0.83 0.05
. . 1 48 Arg H 1 48 Arg N 17010 1
- 34 . 1 1 49 49 GLU N N 15 . 1 1 49 49 GLU H H 1 0.82 0.07
. . 1 49 Glu H 1 49 Glu N 17010 1
- 35 . 1 1 50 50 ALA N N 15 . 1 1 50 50 ALA H H 1 0.84 0.05
. . 1 50 Ala H 1 50 Ala N 17010 1
- 36 . 1 1 51 51 LEU N N 15 . 1 1 51 51 LEU H H 1 0.8 0.11
. . 1 51 Leu H 1 51 Leu N 17010 1
- 37 . 1 1 52 52 GLY N N 15 . 1 1 52 52 GLY H H 1 0.79 0.03
. . 1 52 Gly H 1 52 Gly N 17010 1
- 38 . 1 1 54 54 ARG N N 15 . 1 1 54 54 ARG H H 1 0.8 0.05
. . 1 54 Arg H 1 54 Arg N 17010 1
- 39 . 1 1 55 55 VAL N N 15 . 1 1 55 55 VAL H H 1 0.82 0.03
. . 1 55 Val H 1 55 Val N 17010 1
- 40 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.85 0.11
. . 1 58 Val H 1 58 Val N 17010 1
- 41 . 1 1 60 60 GLU N N 15 . 1 1 60 60 GLU H H 1 0.78 0.01
. . 1 60 Glu H 1 60 Glu N 17010 1
- 42 . 1 1 61 61 LEU N N 15 . 1 1 61 61 LEU H H 1 0.77 0.05
. . 1 61 Leu H 1 61 Leu N 17010 1
- 43 . 1 1 63 63 ARG N N 15 . 1 1 63 63 ARG H H 1 0.75 0.05
. . 1 63 Arg H 1 63 Arg N 17010 1
- 44 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.72 0.06
. . 1 64 Gly H 1 64 Gly N 17010 1
- 45 . 1 1 67 67 SER N N 15 . 1 1 67 67 SER H H 1 0.77 0.12
. . 1 67 Ser H 1 67 Ser N 17010 1
- 46 . 1 1 68 68 GLN N N 15 . 1 1 68 68 GLN H H 1 0.63 0.06
. . 1 68 Gln H 1 68 Gln N 17010 1
- 47 . 1 1 69 69 ARG N N 15 . 1 1 69 69 ARG H H 1 0.58 0.06
. . 1 69 Arg H 1 69 Arg N 17010 1
- 48 . 1 1 71 71 LEU N N 15 . 1 1 71 71 LEU H H 1 0.52 0.05
. . 1 71 Leu H 1 71 Leu N 17010 1
- 49 . 1 1 76 76 GLY N N 15 . 1 1 76 76 GLY H H 1 0.46 0.03
. . 1 76 Gly H 1 76 Gly N 17010 1
- 50 . 1 1 78 78 GLY N N 15 . 1 1 78 78 GLY H H 1 0.45 0.02
. . 1 78 Gly H 1 78 Gly N 17010 1
- 51 . 1 1 82 82 ILE N N 15 . 1 1 82 82 ILE H H 1 0.66 0.01
. . 1 82 Ile H 1 82 Ile N 17010 1
- 52 . 1 1 85 85 GLY N N 15 . 1 1 85 85 GLY H H 1 0.63 0.06
. . 1 85 Gly H 1 85 Gly N 17010 1
- 53 . 1 1 86 86 SER N N 15 . 1 1 86 86 SER H H 1 0.68 0.05
. . 1 86 Ser H 1 86 Ser N 17010 1
- 54 . 1 1 87 87 ASN N N 15 . 1 1 87 87 ASN H H 1 0.65 0.04
. . 1 87 Asn H 1 87 Asn N 17010 1
- 55 . 1 1 89 89 LEU N N 15 . 1 1 89 89 LEU H H 1 0.71 0.06
. . 1 89 Leu H 1 89 Leu N 17010 1
- 56 . 1 1 90 90 LYS N N 15 . 1 1 90 90 LYS H H 1 0.74 0.04
. . 1 90 Lys H 1 90 Lys N 17010 1
- 57 . 1 1 91 91 ALA N N 15 . 1 1 91 91 ALA H H 1 0.74 0.07
. . 1 91 Ala H 1 91 Ala N 17010 1
- 58 . 1 1 92 92 ALA N N 15 . 1 1 92 92 ALA H H 1 0.72 0.01
. . 1 92 Ala H 1 92 Ala N 17010 1
- 59 . 1 1 94 94 VAL N N 15 . 1 1 94 94 VAL H H 1 0.71 0.05
. . 1 94 Val H 1 94 Val N 17010 1
- 60 . 1 1 95 95 GLU N N 15 . 1 1 95 95 GLU H H 1 0.77 0.01
. . 1 95 Glu H 1 95 Glu N 17010 1
- 61 . 1 1 96 96 LEU N N 15 . 1 1 96 96 LEU H H 1 0.77 0.01
. . 1 96 Leu H 1 96 Leu N 17010 1
- 62 . 1 1 97 97 ARG N N 15 . 1 1 97 97 ARG H H 1 0.81 0.03
. . 1 97 Arg H 1 97 Arg N 17010 1
- 63 . 1 1 98 98 GLN N N 15 . 1 1 98 98 GLN H H 1 0.8 0.06
. . 1 98 Gln H 1 98 Gln N 17010 1
- 64 . 1 1 99 99 TRP N N 15 . 1 1 99 99 TRP H H 1 0.77 0.04
. . 1 99 Trp H 1 99 Trp N 17010 1
- 65 . 1 1 100 100 LEU N N 15 . 1 1 100 100 LEU H H 1 0.8 0.05
. . 1 100 Leu H 1 100 Leu N 17010 1
- 66 . 1 1 102 102 GLU N N 15 . 1 1 102 102 GLU H H 1 0.76 0.02
. . 1 102 Glu H 1 102 Glu N 17010 1
- 67 . 1 1 103 103 VAL N N 15 . 1 1 103 103 VAL H H 1 0.74 0.03
. . 1 103 Val H 1 103 Val N 17010 1
- 68 . 1 1 104 104 LEU N N 15 . 1 1 104 104 LEU H H 1 0.73 0.04
. . 1 104 Leu H 1 104 Leu N 17010 1
- 69 . 1 1 105 105 LEU N N 15 . 1 1 105 105 LEU H H 1 0.73 0.08
. . 1 105 Leu H 1 105 Leu N 17010 1
- 70 . 1 1 106 106 LYS N N 15 . 1 1 106 106 LYS H H 1 0.3 0.05
. . 1 106 Lys H 1 106 Lys N 17010 1
- 71 . 1 1 107 107 SER N N 15 . 1 1 107 107 SER H H 1 -0.37 0.02
. . 1 107 Ser H 1 107 Ser N 17010 1
- 72 . 1 1 108 108 ASP N N 15 . 1 1 108 108 ASP H H 1 -1.21 0.01
. . 1 108 Asp H 1 108 Asp N 17010 1
+ 1 . 1 1 4 4 GLN N N 15 . 1 1 4 4 GLN H H 1 -2.15 0.83
. . 1 4 Gln N 1 4 Gln H 17010 1
+ 2 . 1 1 7 7 TYR N N 15 . 1 1 7 7 TYR H H 1 -0.24 0.10
. . 1 7 Tyr N 1 7 Tyr H 17010 1
+ 3 . 1 1 9 9 ALA N N 15 . 1 1 9 9 ALA H H 1 -0.75 1.06
. . 1 9 Ala N 1 9 Ala H 17010 1
+ 4 . 1 1 11 11 MET N N 15 . 1 1 11 11 MET H H 1 0.41 0.12
. . 1 11 Met N 1 11 Met H 17010 1
+ 5 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 0.39 0.02
. . 1 12 Ala N 1 12 Ala H 17010 1
+ 6 . 1 1 14 14 GLN N N 15 . 1 1 14 14 GLN H H 1 0.6 0.24
. . 1 14 Gln N 1 14 Gln H 17010 1
+ 7 . 1 1 17 17 GLN N N 15 . 1 1 17 17 GLN H H 1 0.61 0.05
. . 1 17 Gln N 1 17 Gln H 17010 1
+ 8 . 1 1 18 18 GLU N N 15 . 1 1 18 18 GLU H H 1 0.71 0.1
. . 1 18 Glu N 1 18 Glu H 17010 1
+ 9 . 1 1 19 19 TRP N N 15 . 1 1 19 19 TRP H H 1 0.79 0.06
. . 1 19 Trp N 1 19 Trp H 17010 1
+ 10 . 1 1 20 20 LEU N N 15 . 1 1 20 20 LEU H H 1 0.78 0.02
. . 1 20 Leu N 1 20 Leu H 17010 1
+ 11 . 1 1 22 22 PHE N N 15 . 1 1 22 22 PHE H H 1 0.77 0.06
. . 1 22 Phe N 1 22 Phe H 17010 1
+ 12 . 1 1 23 23 VAL N N 15 . 1 1 23 23 VAL H H 1 0.82 0.07
. . 1 23 Val N 1 23 Val H 17010 1
+ 13 . 1 1 25 25 LEU N N 15 . 1 1 25 25 LEU H H 1 0.8 0.04
. . 1 25 Leu N 1 25 Leu H 17010 1
+ 14 . 1 1 26 26 LEU N N 15 . 1 1 26 26 LEU H H 1 0.79 0.01
. . 1 26 Leu N 1 26 Leu H 17010 1
+ 15 . 1 1 27 27 LYS N N 15 . 1 1 27 27 LYS H H 1 0.79 0.08
. . 1 27 Lys N 1 27 Lys H 17010 1
+ 16 . 1 1 28 28 ASN N N 15 . 1 1 28 28 ASN H H 1 0.81 0.04
. . 1 28 Asn N 1 28 Asn H 17010 1
+ 17 . 1 1 29 29 ALA N N 15 . 1 1 29 29 ALA H H 1 0.78 0.05
. . 1 29 Ala N 1 29 Ala H 17010 1
+ 18 . 1 1 30 30 TYR N N 15 . 1 1 30 30 TYR H H 1 0.81 0.04
. . 1 30 Tyr N 1 30 Tyr H 17010 1
+ 19 . 1 1 31 31 GLN N N 15 . 1 1 31 31 GLN H H 1 0.81 0.07
. . 1 31 Gln N 1 31 Gln H 17010 1
+ 20 . 1 1 32 32 ASN N N 15 . 1 1 32 32 ASN H H 1 0.79 0.06
. . 1 32 Asn N 1 32 Asn H 17010 1
+ 21 . 1 1 33 33 ASP N N 15 . 1 1 33 33 ASP H H 1 0.75 0.08
. . 1 33 Asp N 1 33 Asp H 17010 1
+ 22 . 1 1 34 34 LEU N N 15 . 1 1 34 34 LEU H H 1 0.79 0.04
. . 1 34 Leu N 1 34 Leu H 17010 1
+ 23 . 1 1 35 35 HIS N N 15 . 1 1 35 35 HIS H H 1 0.87 0.05
. . 1 35 His N 1 35 His H 17010 1
+ 24 . 1 1 36 36 LEU N N 15 . 1 1 36 36 LEU H H 1 0.8 0.07
. . 1 36 Leu N 1 36 Leu H 17010 1
+ 25 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.73 0.06
. . 1 38 Leu N 1 38 Leu H 17010 1
+ 26 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.84 0.02
. . 1 39 Leu N 1 39 Leu H 17010 1
+ 27 . 1 1 40 40 ASN N N 15 . 1 1 40 40 ASN H H 1 0.8 0.07
. . 1 40 Asn N 1 40 Asn H 17010 1
+ 28 . 1 1 41 41 LEU N N 15 . 1 1 41 41 LEU H H 1 0.85 0.04
. . 1 41 Leu N 1 41 Leu H 17010 1
+ 29 . 1 1 42 42 MET N N 15 . 1 1 42 42 MET H H 1 0.83 0.09
. . 1 42 Met N 1 42 Met H 17010 1
+ 30 . 1 1 43 43 LEU N N 15 . 1 1 43 43 LEU H H 1 0.81 0.03
. . 1 43 Leu N 1 43 Leu H 17010 1
+ 31 . 1 1 46 46 ASP N N 15 . 1 1 46 46 ASP H H 1 0.77 0.06
. . 1 46 Asp N 1 46 Asp H 17010 1
+ 32 . 1 1 47 47 GLU N N 15 . 1 1 47 47 GLU H H 1 0.81 0.06
. . 1 47 Glu N 1 47 Glu H 17010 1
+ 33 . 1 1 48 48 ARG N N 15 . 1 1 48 48 ARG H H 1 0.83 0.05
. . 1 48 Arg N 1 48 Arg H 17010 1
+ 34 . 1 1 49 49 GLU N N 15 . 1 1 49 49 GLU H H 1 0.82 0.07
. . 1 49 Glu N 1 49 Glu H 17010 1
+ 35 . 1 1 50 50 ALA N N 15 . 1 1 50 50 ALA H H 1 0.84 0.05
. . 1 50 Ala N 1 50 Ala H 17010 1
+ 36 . 1 1 51 51 LEU N N 15 . 1 1 51 51 LEU H H 1 0.8 0.11
. . 1 51 Leu N 1 51 Leu H 17010 1
+ 37 . 1 1 52 52 GLY N N 15 . 1 1 52 52 GLY H H 1 0.79 0.03
. . 1 52 Gly N 1 52 Gly H 17010 1
+ 38 . 1 1 54 54 ARG N N 15 . 1 1 54 54 ARG H H 1 0.8 0.05
. . 1 54 Arg N 1 54 Arg H 17010 1
+ 39 . 1 1 55 55 VAL N N 15 . 1 1 55 55 VAL H H 1 0.82 0.03
. . 1 55 Val N 1 55 Val H 17010 1
+ 40 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.85 0.11
. . 1 58 Val N 1 58 Val H 17010 1
+ 41 . 1 1 60 60 GLU N N 15 . 1 1 60 60 GLU H H 1 0.78 0.01
. . 1 60 Glu N 1 60 Glu H 17010 1
+ 42 . 1 1 61 61 LEU N N 15 . 1 1 61 61 LEU H H 1 0.77 0.05
. . 1 61 Leu N 1 61 Leu H 17010 1
+ 43 . 1 1 63 63 ARG N N 15 . 1 1 63 63 ARG H H 1 0.75 0.05
. . 1 63 Arg N 1 63 Arg H 17010 1
+ 44 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.72 0.06
. . 1 64 Gly N 1 64 Gly H 17010 1
+ 45 . 1 1 67 67 SER N N 15 . 1 1 67 67 SER H H 1 0.77 0.12
. . 1 67 Ser N 1 67 Ser H 17010 1
+ 46 . 1 1 68 68 GLN N N 15 . 1 1 68 68 GLN H H 1 0.63 0.06
. . 1 68 Gln N 1 68 Gln H 17010 1
+ 47 . 1 1 69 69 ARG N N 15 . 1 1 69 69 ARG H H 1 0.58 0.06
. . 1 69 Arg N 1 69 Arg H 17010 1
+ 48 . 1 1 71 71 LEU N N 15 . 1 1 71 71 LEU H H 1 0.52 0.05
. . 1 71 Leu N 1 71 Leu H 17010 1
+ 49 . 1 1 76 76 GLY N N 15 . 1 1 76 76 GLY H H 1 0.46 0.03
. . 1 76 Gly N 1 76 Gly H 17010 1
+ 50 . 1 1 78 78 GLY N N 15 . 1 1 78 78 GLY H H 1 0.45 0.02
. . 1 78 Gly N 1 78 Gly H 17010 1
+ 51 . 1 1 82 82 ILE N N 15 . 1 1 82 82 ILE H H 1 0.66 0.01
. . 1 82 Ile N 1 82 Ile H 17010 1
+ 52 . 1 1 85 85 GLY N N 15 . 1 1 85 85 GLY H H 1 0.63 0.06
. . 1 85 Gly N 1 85 Gly H 17010 1
+ 53 . 1 1 86 86 SER N N 15 . 1 1 86 86 SER H H 1 0.68 0.05
. . 1 86 Ser N 1 86 Ser H 17010 1
+ 54 . 1 1 87 87 ASN N N 15 . 1 1 87 87 ASN H H 1 0.65 0.04
. . 1 87 Asn N 1 87 Asn H 17010 1
+ 55 . 1 1 89 89 LEU N N 15 . 1 1 89 89 LEU H H 1 0.71 0.06
. . 1 89 Leu N 1 89 Leu H 17010 1
+ 56 . 1 1 90 90 LYS N N 15 . 1 1 90 90 LYS H H 1 0.74 0.04
. . 1 90 Lys N 1 90 Lys H 17010 1
+ 57 . 1 1 91 91 ALA N N 15 . 1 1 91 91 ALA H H 1 0.74 0.07
. . 1 91 Ala N 1 91 Ala H 17010 1
+ 58 . 1 1 92 92 ALA N N 15 . 1 1 92 92 ALA H H 1 0.72 0.01
. . 1 92 Ala N 1 92 Ala H 17010 1
+ 59 . 1 1 94 94 VAL N N 15 . 1 1 94 94 VAL H H 1 0.71 0.05
. . 1 94 Val N 1 94 Val H 17010 1
+ 60 . 1 1 95 95 GLU N N 15 . 1 1 95 95 GLU H H 1 0.77 0.01
. . 1 95 Glu N 1 95 Glu H 17010 1
+ 61 . 1 1 96 96 LEU N N 15 . 1 1 96 96 LEU H H 1 0.77 0.01
. . 1 96 Leu N 1 96 Leu H 17010 1
+ 62 . 1 1 97 97 ARG N N 15 . 1 1 97 97 ARG H H 1 0.81 0.03
. . 1 97 Arg N 1 97 Arg H 17010 1
+ 63 . 1 1 98 98 GLN N N 15 . 1 1 98 98 GLN H H 1 0.8 0.06
. . 1 98 Gln N 1 98 Gln H 17010 1
+ 64 . 1 1 99 99 TRP N N 15 . 1 1 99 99 TRP H H 1 0.77 0.04
. . 1 99 Trp N 1 99 Trp H 17010 1
+ 65 . 1 1 100 100 LEU N N 15 . 1 1 100 100 LEU H H 1 0.8 0.05
. . 1 100 Leu N 1 100 Leu H 17010 1
+ 66 . 1 1 102 102 GLU N N 15 . 1 1 102 102 GLU H H 1 0.76 0.02
. . 1 102 Glu N 1 102 Glu H 17010 1
+ 67 . 1 1 103 103 VAL N N 15 . 1 1 103 103 VAL H H 1 0.74 0.03
. . 1 103 Val N 1 103 Val H 17010 1
+ 68 . 1 1 104 104 LEU N N 15 . 1 1 104 104 LEU H H 1 0.73 0.04
. . 1 104 Leu N 1 104 Leu H 17010 1
+ 69 . 1 1 105 105 LEU N N 15 . 1 1 105 105 LEU H H 1 0.73 0.08
. . 1 105 Leu N 1 105 Leu H 17010 1
+ 70 . 1 1 106 106 LYS N N 15 . 1 1 106 106 LYS H H 1 0.3 0.05
. . 1 106 Lys N 1 106 Lys H 17010 1
+ 71 . 1 1 107 107 SER N N 15 . 1 1 107 107 SER H H 1 -0.37 0.02
. . 1 107 Ser N 1 107 Ser H 17010 1
+ 72 . 1 1 108 108 ASP N N 15 . 1 1 108 108 ASP H H 1 -1.21 0.01
. . 1 108 Asp N 1 108 Asp H 17010 1

stop_

@@ -2170,8 +2170,9 @@
_Order_parameter_list.ID 1
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions_1
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units ps
+ _Order_parameter_list.Tau_f_val_units ps
+ _Order_parameter_list.Tau_s_val_units ps
_Order_parameter_list.Details .
_Order_parameter_list.Text_data_format .
_Order_parameter_list.Text_data .
diff -urd ./bmr17012.str ../bmr3.1_files/bmr17012.str
--- ./bmr17012.str 2011-02-02 14:57:32.000000000 +0100
+++ ../bmr3.1_files/bmr17012.str 2011-02-03 15:23:40.000000000 +0100
@@ -1766,8 +1766,9 @@
_Order_parameter_list.ID 1
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions_1
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units ps
+ _Order_parameter_list.Tau_f_val_units ps
+ _Order_parameter_list.Tau_s_val_units ps
_Order_parameter_list.Details .
_Order_parameter_list.Text_data_format .
_Order_parameter_list.Text_data .
diff -urd ./bmr17013.str ../bmr3.1_files/bmr17013.str
--- ./bmr17013.str 2011-02-02 14:57:32.000000000 +0100
+++ ../bmr3.1_files/bmr17013.str 2011-02-03 17:44:25.000000000 +0100
@@ -2236,8 +2236,8 @@
_Order_parameter_list.ID 1
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions_1
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units ps
+ _Order_parameter_list.Tau_s_val_units ps
_Order_parameter_list.Details .
_Order_parameter_list.Text_data_format .
_Order_parameter_list.Text_data .
diff -urd ./bmr17041.str ../bmr3.1_files/bmr17041.str
--- ./bmr17041.str 2011-02-03 20:21:46.000000000 +0100
+++ ../bmr3.1_files/bmr17041.str 2011-02-03 19:37:37.000000000 +0100
@@ -453,118 +453,113 @@
_Entity_comp_index.Entity_ID

1 . HIS . 17041 1
- 2 . HIS . 17041 1
- 3 . HIS . 17041 1
- 4 . HIS . 17041 1
- 5 . HIS . 17041 1
- 6 . HIS . 17041 1
- 7 . ALA . 17041 1
- 8 . GLN . 17041 1
- 9 . GLN . 17041 1
- 10 . SER . 17041 1
- 11 . PRO . 17041 1
- 12 . TYR . 17041 1
- 13 . SER . 17041 1
- 14 . ALA . 17041 1
- 15 . ALA . 17041 1
- 16 . MET . 17041 1
- 17 . ALA . 17041 1
+ 2 . ALA . 17041 1
+ 3 . GLN . 17041 1
+ 4 . GLN . 17041 1
+ 5 . SER . 17041 1
+ 6 . PRO . 17041 1
+ 7 . TYR . 17041 1
+ 8 . SER . 17041 1
+ 9 . ALA . 17041 1
+ 10 . ALA . 17041 1
+ 11 . MET . 17041 1
+ 12 . ALA . 17041 1
+ 13 . GLU . 17041 1
+ 14 . GLN . 17041 1
+ 15 . ARG . 17041 1
+ 16 . HIS . 17041 1
+ 17 . GLN . 17041 1
18 . GLU . 17041 1
- 19 . GLN . 17041 1
- 20 . ARG . 17041 1
- 21 . HIS . 17041 1
- 22 . GLN . 17041 1
- 23 . GLU . 17041 1
- 24 . TRP . 17041 1
+ 19 . TRP . 17041 1
+ 20 . LEU . 17041 1
+ 21 . ARG . 17041 1
+ 22 . PHE . 17041 1
+ 23 . VAL . 17041 1
+ 24 . ASP . 17041 1
25 . LEU . 17041 1
- 26 . ARG . 17041 1
- 27 . PHE . 17041 1
- 28 . VAL . 17041 1
- 29 . ASP . 17041 1
- 30 . LEU . 17041 1
- 31 . LEU . 17041 1
- 32 . LYS . 17041 1
- 33 . ASN . 17041 1
- 34 . ALA . 17041 1
- 35 . TYR . 17041 1
- 36 . GLN . 17041 1
- 37 . ASN . 17041 1
- 38 . ASP . 17041 1
+ 26 . LEU . 17041 1
+ 27 . LYS . 17041 1
+ 28 . ASN . 17041 1
+ 29 . ALA . 17041 1
+ 30 . TYR . 17041 1
+ 31 . GLN . 17041 1
+ 32 . ASN . 17041 1
+ 33 . ASP . 17041 1
+ 34 . LEU . 17041 1
+ 35 . HIS . 17041 1
+ 36 . LEU . 17041 1
+ 37 . PRO . 17041 1
+ 38 . LEU . 17041 1
39 . LEU . 17041 1
- 40 . HIS . 17041 1
+ 40 . ASN . 17041 1
41 . LEU . 17041 1
- 42 . PRO . 17041 1
+ 42 . MET . 17041 1
43 . LEU . 17041 1
- 44 . LEU . 17041 1
- 45 . ASN . 17041 1
- 46 . LEU . 17041 1
- 47 . MET . 17041 1
- 48 . LEU . 17041 1
- 49 . THR . 17041 1
- 50 . PRO . 17041 1
- 51 . ASP . 17041 1
- 52 . GLU . 17041 1
- 53 . ARG . 17041 1
- 54 . GLU . 17041 1
- 55 . ALA . 17041 1
- 56 . LEU . 17041 1
- 57 . GLY . 17041 1
- 58 . THR . 17041 1
- 59 . ARG . 17041 1
- 60 . VAL . 17041 1
- 61 . ARG . 17041 1
- 62 . ILE . 17041 1
- 63 . VAL . 17041 1
- 64 . GLU . 17041 1
+ 44 . THR . 17041 1
+ 45 . PRO . 17041 1
+ 46 . ASP . 17041 1
+ 47 . GLU . 17041 1
+ 48 . ARG . 17041 1
+ 49 . GLU . 17041 1
+ 50 . ALA . 17041 1
+ 51 . LEU . 17041 1
+ 52 . GLY . 17041 1
+ 53 . THR . 17041 1
+ 54 . ARG . 17041 1
+ 55 . VAL . 17041 1
+ 56 . ARG . 17041 1
+ 57 . ILE . 17041 1
+ 58 . VAL . 17041 1
+ 59 . GLU . 17041 1
+ 60 . GLU . 17041 1
+ 61 . LEU . 17041 1
+ 62 . LEU . 17041 1
+ 63 . ARG . 17041 1
+ 64 . GLY . 17041 1
65 . GLU . 17041 1
- 66 . LEU . 17041 1
- 67 . LEU . 17041 1
- 68 . ARG . 17041 1
- 69 . GLY . 17041 1
+ 66 . MET . 17041 1
+ 67 . SER . 17041 1
+ 68 . GLN . 17041 1
+ 69 . ARG . 17041 1
70 . GLU . 17041 1
- 71 . MET . 17041 1
- 72 . SER . 17041 1
- 73 . GLN . 17041 1
- 74 . ARG . 17041 1
- 75 . GLU . 17041 1
- 76 . LEU . 17041 1
- 77 . LYS . 17041 1
- 78 . ASN . 17041 1
- 79 . GLU . 17041 1
- 80 . LEU . 17041 1
- 81 . GLY . 17041 1
- 82 . ALA . 17041 1
- 83 . GLY . 17041 1
- 84 . ILE . 17041 1
- 85 . ALA . 17041 1
- 86 . THR . 17041 1
- 87 . ILE . 17041 1
- 88 . THR . 17041 1
- 89 . ARG . 17041 1
- 90 . GLY . 17041 1
- 91 . SER . 17041 1
- 92 . ASN . 17041 1
- 93 . SER . 17041 1
- 94 . LEU . 17041 1
- 95 . LYS . 17041 1
- 96 . ALA . 17041 1
- 97 . ALA . 17041 1
- 98 . PRO . 17041 1
- 99 . VAL . 17041 1
- 100 . GLU . 17041 1
- 101 . LEU . 17041 1
- 102 . ARG . 17041 1
- 103 . GLN . 17041 1
- 104 . TRP . 17041 1
+ 71 . LEU . 17041 1
+ 72 . LYS . 17041 1
+ 73 . ASN . 17041 1
+ 74 . GLU . 17041 1
+ 75 . LEU . 17041 1
+ 76 . GLY . 17041 1
+ 77 . ALA . 17041 1
+ 78 . GLY . 17041 1
+ 79 . ILE . 17041 1
+ 80 . ALA . 17041 1
+ 81 . THR . 17041 1
+ 82 . ILE . 17041 1
+ 83 . THR . 17041 1
+ 84 . ARG . 17041 1
+ 85 . GLY . 17041 1
+ 86 . SER . 17041 1
+ 87 . ASN . 17041 1
+ 88 . SER . 17041 1
+ 89 . LEU . 17041 1
+ 90 . LYS . 17041 1
+ 91 . ALA . 17041 1
+ 92 . ALA . 17041 1
+ 93 . PRO . 17041 1
+ 94 . VAL . 17041 1
+ 95 . GLU . 17041 1
+ 96 . LEU . 17041 1
+ 97 . ARG . 17041 1
+ 98 . GLN . 17041 1
+ 99 . TRP . 17041 1
+ 100 . LEU . 17041 1
+ 101 . GLU . 17041 1
+ 102 . GLU . 17041 1
+ 103 . VAL . 17041 1
+ 104 . LEU . 17041 1
105 . LEU . 17041 1
- 106 . GLU . 17041 1
- 107 . GLU . 17041 1
- 108 . VAL . 17041 1
- 109 . LEU . 17041 1
- 110 . LEU . 17041 1
- 111 . LYS . 17041 1
- 112 . SER . 17041 1
- 113 . ASP . 17041 1
+ 106 . LYS . 17041 1
+ 107 . SER . 17041 1
+ 108 . ASP . 17041 1

stop_

diff -urd ./bmr17046.str ../bmr3.1_files/bmr17046.str
--- ./bmr17046.str 2011-02-03 20:21:11.000000000 +0100
+++ ../bmr3.1_files/bmr17046.str 2011-02-01 20:19:57.000000000 +0100
@@ -453,118 +453,113 @@
_Entity_comp_index.Entity_ID

1 . HIS . 17046 1
- 2 . HIS . 17046 1
- 3 . HIS . 17046 1
- 4 . HIS . 17046 1
- 5 . HIS . 17046 1
- 6 . HIS . 17046 1
- 7 . ALA . 17046 1
- 8 . GLN . 17046 1
- 9 . GLN . 17046 1
- 10 . SER . 17046 1
- 11 . PRO . 17046 1
- 12 . TYR . 17046 1
- 13 . SER . 17046 1
- 14 . ALA . 17046 1
- 15 . ALA . 17046 1
- 16 . MET . 17046 1
- 17 . ALA . 17046 1
+ 2 . ALA . 17046 1
+ 3 . GLN . 17046 1
+ 4 . GLN . 17046 1
+ 5 . SER . 17046 1
+ 6 . PRO . 17046 1
+ 7 . TYR . 17046 1
+ 8 . SER . 17046 1
+ 9 . ALA . 17046 1
+ 10 . ALA . 17046 1
+ 11 . MET . 17046 1
+ 12 . ALA . 17046 1
+ 13 . GLU . 17046 1
+ 14 . GLN . 17046 1
+ 15 . ARG . 17046 1
+ 16 . HIS . 17046 1
+ 17 . GLN . 17046 1
18 . GLU . 17046 1
- 19 . GLN . 17046 1
- 20 . ARG . 17046 1
- 21 . HIS . 17046 1
- 22 . GLN . 17046 1
- 23 . GLU . 17046 1
- 24 . TRP . 17046 1
+ 19 . TRP . 17046 1
+ 20 . LEU . 17046 1
+ 21 . ARG . 17046 1
+ 22 . PHE . 17046 1
+ 23 . VAL . 17046 1
+ 24 . ASP . 17046 1
25 . LEU . 17046 1
- 26 . ARG . 17046 1
- 27 . PHE . 17046 1
- 28 . VAL . 17046 1
- 29 . ASP . 17046 1
- 30 . LEU . 17046 1
- 31 . LEU . 17046 1
- 32 . LYS . 17046 1
- 33 . ASN . 17046 1
- 34 . ALA . 17046 1
- 35 . TYR . 17046 1
- 36 . GLN . 17046 1
- 37 . ASN . 17046 1
- 38 . ASP . 17046 1
+ 26 . LEU . 17046 1
+ 27 . LYS . 17046 1
+ 28 . ASN . 17046 1
+ 29 . ALA . 17046 1
+ 30 . TYR . 17046 1
+ 31 . GLN . 17046 1
+ 32 . ASN . 17046 1
+ 33 . ASP . 17046 1
+ 34 . LEU . 17046 1
+ 35 . HIS . 17046 1
+ 36 . LEU . 17046 1
+ 37 . PRO . 17046 1
+ 38 . LEU . 17046 1
39 . LEU . 17046 1
- 40 . HIS . 17046 1
+ 40 . ASN . 17046 1
41 . LEU . 17046 1
- 42 . PRO . 17046 1
+ 42 . MET . 17046 1
43 . LEU . 17046 1
- 44 . LEU . 17046 1
- 45 . ASN . 17046 1
- 46 . LEU . 17046 1
- 47 . MET . 17046 1
- 48 . LEU . 17046 1
- 49 . THR . 17046 1
- 50 . PRO . 17046 1
- 51 . ASP . 17046 1
- 52 . GLU . 17046 1
- 53 . ARG . 17046 1
- 54 . GLU . 17046 1
- 55 . ALA . 17046 1
- 56 . LEU . 17046 1
- 57 . GLY . 17046 1
- 58 . THR . 17046 1
- 59 . ARG . 17046 1
- 60 . VAL . 17046 1
- 61 . ARG . 17046 1
- 62 . ILE . 17046 1
- 63 . VAL . 17046 1
- 64 . GLU . 17046 1
+ 44 . THR . 17046 1
+ 45 . PRO . 17046 1
+ 46 . ASP . 17046 1
+ 47 . GLU . 17046 1
+ 48 . ARG . 17046 1
+ 49 . GLU . 17046 1
+ 50 . ALA . 17046 1
+ 51 . LEU . 17046 1
+ 52 . GLY . 17046 1
+ 53 . THR . 17046 1
+ 54 . ARG . 17046 1
+ 55 . VAL . 17046 1
+ 56 . ARG . 17046 1
+ 57 . ILE . 17046 1
+ 58 . VAL . 17046 1
+ 59 . GLU . 17046 1
+ 60 . GLU . 17046 1
+ 61 . LEU . 17046 1
+ 62 . LEU . 17046 1
+ 63 . ARG . 17046 1
+ 64 . GLY . 17046 1
65 . GLU . 17046 1
- 66 . LEU . 17046 1
- 67 . LEU . 17046 1
- 68 . ARG . 17046 1
- 69 . GLY . 17046 1
+ 66 . MET . 17046 1
+ 67 . SER . 17046 1
+ 68 . GLN . 17046 1
+ 69 . ARG . 17046 1
70 . GLU . 17046 1
- 71 . MET . 17046 1
- 72 . SER . 17046 1
- 73 . GLN . 17046 1
- 74 . ARG . 17046 1
- 75 . GLU . 17046 1
- 76 . LEU . 17046 1
- 77 . LYS . 17046 1
- 78 . ASN . 17046 1
- 79 . GLU . 17046 1
- 80 . PHE . 17046 1
- 81 . GLY . 17046 1
- 82 . ALA . 17046 1
- 83 . GLY . 17046 1
- 84 . ILE . 17046 1
- 85 . ALA . 17046 1
- 86 . THR . 17046 1
- 87 . ILE . 17046 1
- 88 . THR . 17046 1
- 89 . ARG . 17046 1
- 90 . GLY . 17046 1
- 91 . SER . 17046 1
- 92 . ASN . 17046 1
- 93 . SER . 17046 1
- 94 . LEU . 17046 1
- 95 . LYS . 17046 1
- 96 . ALA . 17046 1
- 97 . ALA . 17046 1
- 98 . PRO . 17046 1
- 99 . VAL . 17046 1
- 100 . GLU . 17046 1
- 101 . LEU . 17046 1
- 102 . ARG . 17046 1
- 103 . GLN . 17046 1
- 104 . TRP . 17046 1
+ 71 . LEU . 17046 1
+ 72 . LYS . 17046 1
+ 73 . ASN . 17046 1
+ 74 . GLU . 17046 1
+ 75 . PHE . 17046 1
+ 76 . GLY . 17046 1
+ 77 . ALA . 17046 1
+ 78 . GLY . 17046 1
+ 79 . ILE . 17046 1
+ 80 . ALA . 17046 1
+ 81 . THR . 17046 1
+ 82 . ILE . 17046 1
+ 83 . THR . 17046 1
+ 84 . ARG . 17046 1
+ 85 . GLY . 17046 1
+ 86 . SER . 17046 1
+ 87 . ASN . 17046 1
+ 88 . SER . 17046 1
+ 89 . LEU . 17046 1
+ 90 . LYS . 17046 1
+ 91 . ALA . 17046 1
+ 92 . ALA . 17046 1
+ 93 . PRO . 17046 1
+ 94 . VAL . 17046 1
+ 95 . GLU . 17046 1
+ 96 . LEU . 17046 1
+ 97 . ARG . 17046 1
+ 98 . GLN . 17046 1
+ 99 . TRP . 17046 1
+ 100 . LEU . 17046 1
+ 101 . GLU . 17046 1
+ 102 . GLU . 17046 1
+ 103 . VAL . 17046 1
+ 104 . LEU . 17046 1
105 . LEU . 17046 1
- 106 . GLU . 17046 1
- 107 . GLU . 17046 1
- 108 . VAL . 17046 1
- 109 . LEU . 17046 1
- 110 . LEU . 17046 1
- 111 . LYS . 17046 1
- 112 . SER . 17046 1
- 113 . ASP . 17046 1
+ 106 . LYS . 17046 1
+ 107 . SER . 17046 1
+ 108 . ASP . 17046 1

stop_

@@ -2624,8 +2619,7 @@
_Order_parameter_list.Sample_condition_list_ID 1
_Order_parameter_list.Sample_condition_list_label $sample_conditions_1
_Order_parameter_list.Tau_e_val_units ps
- _Order_parameter_list.Tau_f_val_units ps
- _Order_parameter_list.Tau_s_val_units ps
+ _Order_parameter_list.Tau_s_val_units .
_Order_parameter_list.Details .
_Order_parameter_list.Text_data_format .
_Order_parameter_list.Text_data .
diff -urd ./bmr6838.str ../bmr3.1_files/bmr6838.str
--- ./bmr6838.str 2011-02-02 14:57:32.000000000 +0100
+++ ../bmr3.1_files/bmr6838.str 2011-02-01 17:34:13.000000000 +0100
@@ -7809,8 +7809,9 @@
_Order_parameter_list.ID 1
_Order_parameter_list.Sample_condition_list_ID 2
_Order_parameter_list.Sample_condition_list_label $conditions_2
- _Order_parameter_list.Tau_e_val_units .
- _Order_parameter_list.Tau_s_val_units .
+ _Order_parameter_list.Tau_e_val_units ps
+ _Order_parameter_list.Tau_f_val_units ps
+ _Order_parameter_list.Tau_s_val_units ps
_Order_parameter_list.Details
;
The Rex values and errors provided are scaled for a 600 MHz field.
@@ -7854,14 +7855,14 @@
_Order_param.Tau_f_val_fit_err
_Order_param.Tau_s_val
_Order_param.Tau_s_val_fit_err
- _Order_param.Rex_val
- _Order_param.Rex_val_fit_err
_Order_param.Model_free_sum_squared_errs
_Order_param.Model_fit
_Order_param.Sf2_val
_Order_param.Sf2_val_fit_err
_Order_param.Ss2_val
_Order_param.Ss2_val_fit_err
+ _Order_param.Rex_val
+ _Order_param.Rex_val_fit_err
_Order_param.SH2_val
_Order_param.SH2_val_fit_err
_Order_param.SN2_val
Only in .: changes.sh
Only in .: diff
Edward d'Auvergne
2011-02-16 09:06:44 UTC
Permalink
Hi Eldon,

Here is the second message following on from
https://mail.gna.org/public/relax-devel/2011-02/msg00044.html. Below
is the diff for the v2.1 files. How will such entries be fixed? Do
they first have to be converted to the v3.x format in the database and
then fixed? Note that there are a number of fixes for the
heteronuclear T1, T2, and NOE saveframes in these diffs as well. For
example the units are plainly wrong in a number of entries, ie 'ms'
instead of 's', or 's-1' instead of 's'. If I can help in any way,
i.e. checking new entries, please say. The bmrblib library is very
powerful for reading and writing to the BMRB and is very easy to
extend to all past, present and future BMRB saveframes and tags
(http://gna.org/projects/bmrblib/).

Cheers,

Edward


P. S. I have only checked the BMRB entries with model-free data, but
there are many others with relaxation data that could also be checked.
Here is the diff:


Only in .: bmr15097.str
Only in .: bmr15144.str
Only in .: bmr15183.str
Only in .: bmr15184.str
Only in .: bmr15185.str
Only in .: bmr15186.str
Only in .: bmr15187.str
Only in .: bmr15188.str
Only in .: bmr15191.str
Only in .: bmr15230.str
Only in .: bmr15445.str
Only in .: bmr15451.str
Only in .: bmr15536.str
Only in .: bmr15562.str
diff -ur ./bmr15910.str ../bmr2.1_files/bmr15910.str
--- ./bmr15910.str 2011-01-28 07:51:08.000000000 +0100
+++ ../bmr2.1_files/bmr15910.str 2011-02-01 14:20:26.000000000 +0100
@@ -1706,124 +1706,124 @@
_S2N_value
_S2N_value_fit_error

- . MET N 5 0.218 0.016 . . 0.762 0.013 0.286 0.021
925.50 33.63 . . . .
- . GLY N 5 0.453 0.010 . . 0.779 0.008 0.582 0.015
1367.45 66.47 . . . .
- . ARG N 6 0.556 0.028 . . 0.752 0.017 0.740 0.029
8222.98 2489.86 . . . .
- . PHE N 4 0.739 0.011 22.80 5.12 . . . . .
. . . . .
- . THR N 3 0.808 0.011 . . . . . . .
. . . . .
- . GLU N 1 0.879 0.007 . . . . . . .
. . . . .
- . ARG N 3 0.869 0.013 . . . . . . .
. . . . .
- . ALA N 3 0.863 0.011 . . . . . . .
. . . . .
- . GLN N 3 0.848 0.014 . . . . . . .
. . . . .
- . LYS N 1 0.894 0.017 . . . . . . .
. . . . .
- . VAL N 3 0.858 0.012 . . . . . . .
. . . . .
- . LEU N 3 0.887 0.014 . . . . . . .
. . . . .
- . ALA N 1 0.878 0.008 . . . . . . .
. . . . .
- . LEU N 1 0.875 0.009 . . . . . . .
. . . . .
- . ALA N 1 0.879 0.005 . . . . . . .
. . . . .
- . GLN N 3 0.826 0.009 . . . . . . .
. . . . .
- . GLU N 1 0.876 0.009 . . . . . . .
. . . . .
- . GLU N 3 0.868 0.012 . . . . . . .
. . . . .
- . ALA N 3 0.848 0.008 . . . . . . .
. . . . .
- . LEU N 3 0.840 0.011 . . . . . . .
. . . . .
- . ARG N 3 0.872 0.009 . . . . . . .
. . . . .
- . LEU N 3 0.851 0.011 . . . . . . .
. . . . .
- . GLY N 3 0.823 0.010 . . . . . . .
. . . . .
- . HIS N 3 0.844 0.010 . . . . . . .
. . . . .
- . ASN N 2 0.826 0.014 24.99 12.31 . . . . .
. . . . .
- . ASN N 7 0.577 0.168 . . 0.730 0.073 0.789 0.196
2553.48 2011.96 . . . .
- . ILE N 3 0.782 0.013 . . . . . . .
. . . . .
- . GLY N 3 0.803 0.019 . . . . . . .
. . . . .
- . GLU N 3 0.832 0.012 . . . . . . .
. . . . .
- . HIS N 3 0.863 0.014 . . . . . . .
. . . . .
- . LEU N 3 0.848 0.013 . . . . . . .
. . . . .
- . LEU N 3 0.840 0.011 . . . . . . .
. . . . .
- . GLY N 3 0.850 0.010 . . . . . . .
. . . . .
- . LEU N 3 0.844 0.010 . . . . . . .
. . . . .
- . VAL N 3 0.836 0.012 . . . . . . .
. . . . .
- . ARG N 1 0.830 0.006 . . . . . . .
. . . . .
- . GLU N 3 0.827 0.010 . . . . . . .
. . . . .
- . GLY N 3 0.793 0.020 . . . . . . .
. . . . .
- . GLY N 3 0.853 0.025 . . . . . . .
. . . . .
- . ILE N 3 0.843 0.018 . . . . . . .
. . . . .
- . ALA N 3 0.854 0.012 . . . . . . .
. . . . .
- . ALA N 3 0.782 0.009 . . . . . . .
. . . . .
- . ALA N 3 0.833 0.010 . . . . . . .
. . . . .
- . ALA N 4 0.805 0.011 13.45 6.85 . . . . .
. . . . .
- . LEU N 4 0.768 0.013 10.06 6.12 . . . . .
. . . . .
- . GLY N 3 0.815 0.010 . . . . . . .
. . . . .
- . GLY N 4 0.523 0.007 32.28 1.74 . . . . .
. . . . .
- . SER N 4 0.804 0.009 19.67 7.16 . . . . .
. . . . .
- . GLU N 3 0.823 0.009 . . . . . . .
. . . . .
- . LYS N 1 0.821 0.009 . . . . . . .
. . . . .
- . ILE N 3 0.834 0.011 . . . . . . .
. . . . .
- . GLN N 3 0.855 0.011 . . . . . . .
. . . . .
- . GLU N 1 0.871 0.010 . . . . . . .
. . . . .
- . VAL N 3 0.842 0.010 . . . . . . .
. . . . .
- . GLU N 3 0.845 0.011 . . . . . . .
. . . . .
- . SER N 4 0.828 0.009 18.21 6.33 . . . . .
. . . . .
- . LEU N 3 0.818 0.011 . . . . . . .
. . . . .
- . ILE N 4 0.768 0.012 24.35 9.48 . . . . .
. . . . .
- . GLY N 5 0.698 0.015 . . 0.799 0.007 0.874 0.019
1137.56 184.49 . . . .
- . ARG N 8 0.469 0.103 . . 0.630 0.038 0.744 0.123
6335.33 2296.42 . . . .
- . GLY N 5 0.644 0.015 . . 0.791 0.008 0.814 0.015
624.91 102.95 . . . .
- . GLN N 6 0.415 0.013 . . 0.676 0.032 0.614 0.021
2203.72 588.46 . . . .
- . MET N 6 0.338 0.012 . . 0.702 0.024 0.481 0.019
1742.14 209.39 . . . .
- . SER N 8 0.234 0.124 . . 0.558 0.041 0.420 0.196
4730.12 1806.42 . . . .
- . THR N 6 0.591 0.023 . . 0.674 0.024 0.876 0.026
3821.93 2436.56 . . . .
- . ILE N 7 0.543 0.079 . . 0.756 0.023 0.719 0.086
1447.04 455.41 . . . .
- . HIS N 7 0.616 0.136 . . 0.771 0.064 0.800 0.136
2118.46 1385.90 . . . .
- . TYR N 3 0.778 0.015 . . . . . . .
. . . . .
- . THR N 3 0.814 0.015 . . . . . . .
. . . . .
- . ARG N 3 0.862 0.025 . . . . . . .
. . . . .
- . ALA N 1 0.883 0.011 . . . . . . .
. . . . .
- . LYS N 7 0.335 0.227 . . 0.704 0.066 0.476 0.282
6244.59 2226.06 . . . .
- . LYS N 1 0.885 0.018 . . . . . . .
. . . . .
- . VAL N 3 0.866 0.010 . . . . . . .
. . . . .
- . ILE N 1 0.891 0.009 . . . . . . .
. . . . .
- . GLU N 1 0.891 0.007 . . . . . . .
. . . . .
- . LEU N 1 0.884 0.013 . . . . . . .
. . . . .
- . SER N 4 0.881 0.015 24.67 13.66 . . . . .
. . . . .
- . MET N 1 0.882 0.009 . . . . . . .
. . . . .
- . ASP N 3 0.848 0.010 . . . . . . .
. . . . .
- . GLU N 3 0.831 0.013 . . . . . . .
. . . . .
- . ALA N 1 0.872 0.008 . . . . . . .
. . . . .
- . ARG N 3 0.849 0.012 . . . . . . .
. . . . .
- . GLY N 3 0.817 0.012 . . . . . . .
. . . . .
- . HIS N 4 0.781 0.011 15.80 6.15 . . . . .
. . . . .
- . SER N 3 0.743 0.044 . . . . . . .
. . . . .
- . TYR N 7 0.640 0.076 . . 0.756 0.027 0.847 0.077
2423.54 767.23 . . . .
- . VAL N 4 0.800 0.017 18.48 12.66 . . . . .
. . . . .
- . GLY N 3 0.808 0.024 . . . . . . .
. . . . .
- . GLU N 3 0.815 0.013 . . . . . . .
. . . . .
- . HIS N 3 0.876 0.015 . . . . . . .
. . . . .
- . ILE N 3 0.841 0.014 . . . . . . .
. . . . .
- . LEU N 3 0.859 0.012 . . . . . . .
. . . . .
- . LEU N 3 0.845 0.020 . . . . . . .
. . . . .
- . GLY N 3 0.860 0.011 . . . . . . .
. . . . .
- . LEU N 3 0.860 0.017 . . . . . . .
. . . . .
- . GLU N 3 0.872 0.015 . . . . . . .
. . . . .
- . GLY N 3 0.830 0.011 . . . . . . .
. . . . .
- . GLY N 3 0.870 0.050 . . . . . . .
. . . . .
- . VAL N 3 0.830 0.023 . . . . . . .
. . . . .
- . ALA N 3 0.837 0.013 . . . . . . .
. . . . .
- . ARG N 3 0.828 0.011 . . . . . . .
. . . . .
- . ASN N 3 0.831 0.010 . . . . . . .
. . . . .
- . ASN N 3 0.813 0.010 . . . . . . .
. . . . .
- . LEU N 3 0.791 0.013 . . . . . . .
. . . . .
- . VAL N 3 0.814 0.009 . . . . . . .
. . . . .
- . SER N 7 0.487 0.149 . . 0.654 0.084 0.745 0.184
2963.99 1765.98 . . . .
- . LEU N 1 0.868 0.009 . . . . . . .
. . . . .
- . ASN N 3 0.830 0.011 . . . . . . .
. . . . .
- . LYS N 1 0.864 0.013 . . . . . . .
. . . . .
- . ARG N 3 0.848 0.011 . . . . . . .
. . . . .
- . GLN N 3 0.861 0.012 . . . . . . .
. . . . .
- . VAL N 4 0.840 0.010 21.23 11.35 . . . . .
. . . . .
- . LEU N 3 0.838 0.013 . . . . . . .
. . . . .
- . LEU N 4 0.810 0.014 13.64 6.81 . . . . .
. . . . .
- . LEU N 4 0.751 0.011 27.27 5.72 . . . . .
. . . . .
- . SER N 6 0.103 0.026 . . 0.483 0.006 0.213 0.053
6366.45 941.85 . . . .
- . ASN N 6 0.037 0.006 . . 0.282 0.011 0.130 0.018
1532.60 97.50 . . . .
+ 3 MET N 5 0.218 0.016 . . 0.762 0.013 0.286 0.021
925.50 33.63 . . . .
+ 5 GLY N 5 0.453 0.010 . . 0.779 0.008 0.582 0.015
1367.45 66.47 . . . .
+ 6 ARG N 6 0.556 0.028 . . 0.752 0.017 0.740 0.029
8222.98 2489.86 . . . .
+ 7 PHE N 4 0.739 0.011 22.80 5.12 . . . .
. . . . . .
+ 8 THR N 3 0.808 0.011 . . . . . .
. . . . . .
+ 9 GLU N 1 0.879 0.007 . . . . . .
. . . . . .
+ 10 ARG N 3 0.869 0.013 . . . . . .
. . . . . .
+ 11 ALA N 3 0.863 0.011 . . . . . .
. . . . . .
+ 12 GLN N 3 0.848 0.014 . . . . . .
. . . . . .
+ 13 LYS N 1 0.894 0.017 . . . . . .
. . . . . .
+ 14 VAL N 3 0.858 0.012 . . . . . .
. . . . . .
+ 15 LEU N 3 0.887 0.014 . . . . . .
. . . . . .
+ 16 ALA N 1 0.878 0.008 . . . . . .
. . . . . .
+ 17 LEU N 1 0.875 0.009 . . . . . .
. . . . . .
+ 18 ALA N 1 0.879 0.005 . . . . . .
. . . . . .
+ 19 GLN N 3 0.826 0.009 . . . . . .
. . . . . .
+ 20 GLU N 1 0.876 0.009 . . . . . .
. . . . . .
+ 21 GLU N 3 0.868 0.012 . . . . . .
. . . . . .
+ 22 ALA N 3 0.848 0.008 . . . . . .
. . . . . .
+ 23 LEU N 3 0.840 0.011 . . . . . .
. . . . . .
+ 24 ARG N 3 0.872 0.009 . . . . . .
. . . . . .
+ 25 LEU N 3 0.851 0.011 . . . . . .
. . . . . .
+ 26 GLY N 3 0.823 0.010 . . . . . .
. . . . . .
+ 27 HIS N 3 0.844 0.010 . . . . . .
. . . . . .
+ 28 ASN N 2 0.826 0.014 24.99 12.31 . . . .
. . . . . .
+ 29 ASN N 7 0.577 0.168 . . 0.730 0.073 0.789 0.196
2553.48 2011.96 . . . .
+ 30 ILE N 3 0.782 0.013 . . . . . .
. . . . . .
+ 31 GLY N 3 0.803 0.019 . . . . . .
. . . . . .
+ 33 GLU N 3 0.832 0.012 . . . . . .
. . . . . .
+ 34 HIS N 3 0.863 0.014 . . . . . .
. . . . . .
+ 36 LEU N 3 0.848 0.013 . . . . . .
. . . . . .
+ 37 LEU N 3 0.840 0.011 . . . . . .
. . . . . .
+ 38 GLY N 3 0.850 0.010 . . . . . .
. . . . . .
+ 39 LEU N 3 0.844 0.010 . . . . . .
. . . . . .
+ 40 VAL N 3 0.836 0.012 . . . . . .
. . . . . .
+ 41 ARG N 1 0.830 0.006 . . . . . .
. . . . . .
+ 42 GLU N 3 0.827 0.010 . . . . . .
. . . . . .
+ 43 GLY N 3 0.793 0.020 . . . . . .
. . . . . .
+ 45 GLY N 3 0.853 0.025 . . . . . .
. . . . . .
+ 46 ILE N 3 0.843 0.018 . . . . . .
. . . . . .
+ 47 ALA N 3 0.854 0.012 . . . . . .
. . . . . .
+ 48 ALA N 3 0.782 0.009 . . . . . .
. . . . . .
+ 50 ALA N 3 0.833 0.010 . . . . . .
. . . . . .
+ 53 ALA N 4 0.805 0.011 13.45 6.85 . . . .
. . . . . .
+ 54 LEU N 4 0.768 0.013 10.06 6.12 . . . .
. . . . . .
+ 55 GLY N 3 0.815 0.010 . . . . . .
. . . . . .
+ 57 GLY N 4 0.523 0.007 32.28 1.74 . . . .
. . . . . .
+ 58 SER N 4 0.804 0.009 19.67 7.16 . . . .
. . . . . .
+ 59 GLU N 3 0.823 0.009 . . . . . .
. . . . . .
+ 60 LYS N 1 0.821 0.009 . . . . . .
. . . . . .
+ 61 ILE N 3 0.834 0.011 . . . . . .
. . . . . .
+ 62 GLN N 3 0.855 0.011 . . . . . .
. . . . . .
+ 64 GLU N 1 0.871 0.010 . . . . . .
. . . . . .
+ 65 VAL N 3 0.842 0.010 . . . . . .
. . . . . .
+ 66 GLU N 3 0.845 0.011 . . . . . .
. . . . . .
+ 67 SER N 4 0.828 0.009 18.21 6.33 . . . .
. . . . . .
+ 68 LEU N 3 0.818 0.011 . . . . . .
. . . . . .
+ 69 ILE N 4 0.768 0.012 24.35 9.48 . . . .
. . . . . .
+ 70 GLY N 5 0.698 0.015 . . 0.799 0.007 0.874 0.019
1137.56 184.49 . . . .
+ 71 ARG N 8 0.469 0.103 . . 0.630 0.038 0.744 0.123
6335.33 2296.42 . . . .
+ 72 GLY N 5 0.644 0.015 . . 0.791 0.008 0.814 0.015
624.91 102.95 . . . .
+ 73 GLN N 6 0.415 0.013 . . 0.676 0.032 0.614 0.021
2203.72 588.46 . . . .
+ 75 MET N 6 0.338 0.012 . . 0.702 0.024 0.481 0.019
1742.14 209.39 . . . .
+ 76 SER N 8 0.234 0.124 . . 0.558 0.041 0.420 0.196
4730.12 1806.42 . . . .
+ 78 THR N 6 0.591 0.023 . . 0.674 0.024 0.876 0.026
3821.93 2436.56 . . . .
+ 79 ILE N 7 0.543 0.079 . . 0.756 0.023 0.719 0.086
1447.04 455.41 . . . .
+ 80 HIS N 7 0.616 0.136 . . 0.771 0.064 0.800 0.136
2118.46 1385.90 . . . .
+ 81 TYR N 3 0.778 0.015 . . . . . .
. . . . . .
+ 82 THR N 3 0.814 0.015 . . . . . .
. . . . . .
+ 84 ARG N 3 0.862 0.025 . . . . . .
. . . . . .
+ 85 ALA N 1 0.883 0.011 . . . . . .
. . . . . .
+ 86 LYS N 7 0.335 0.227 . . 0.704 0.066 0.476 0.282
6244.59 2226.06 . . . .
+ 87 LYS N 1 0.885 0.018 . . . . . .
. . . . . .
+ 88 VAL N 3 0.866 0.010 . . . . . .
. . . . . .
+ 89 ILE N 1 0.891 0.009 . . . . . .
. . . . . .
+ 90 GLU N 1 0.891 0.007 . . . . . .
. . . . . .
+ 91 LEU N 1 0.884 0.013 . . . . . .
. . . . . .
+ 92 SER N 4 0.881 0.015 24.67 13.66 . . . .
. . . . . .
+ 93 MET N 1 0.882 0.009 . . . . . .
. . . . . .
+ 94 ASP N 3 0.848 0.010 . . . . . .
. . . . . .
+ 95 GLU N 3 0.831 0.013 . . . . . .
. . . . . .
+ 96 ALA N 1 0.872 0.008 . . . . . .
. . . . . .
+ 97 ARG N 3 0.849 0.012 . . . . . .
. . . . . .
+ 100 GLY N 3 0.817 0.012 . . . . . .
. . . . . .
+ 101 HIS N 4 0.781 0.011 15.80 6.15 . . . .
. . . . . .
+ 102 SER N 3 0.743 0.044 . . . . . .
. . . . . .
+ 103 TYR N 7 0.640 0.076 . . 0.756 0.027 0.847 0.077
2423.54 767.23 . . . .
+ 104 VAL N 4 0.800 0.017 18.48 12.66 . . . .
. . . . . .
+ 105 GLY N 3 0.808 0.024 . . . . . .
. . . . . .
+ 107 GLU N 3 0.815 0.013 . . . . . .
. . . . . .
+ 108 HIS N 3 0.876 0.015 . . . . . .
. . . . . .
+ 109 ILE N 3 0.841 0.014 . . . . . .
. . . . . .
+ 110 LEU N 3 0.859 0.012 . . . . . .
. . . . . .
+ 111 LEU N 3 0.845 0.020 . . . . . .
. . . . . .
+ 112 GLY N 3 0.860 0.011 . . . . . .
. . . . . .
+ 113 LEU N 3 0.860 0.017 . . . . . .
. . . . . .
+ 116 GLU N 3 0.872 0.015 . . . . . .
. . . . . .
+ 117 GLY N 3 0.830 0.011 . . . . . .
. . . . . .
+ 119 GLY N 3 0.870 0.050 . . . . . .
. . . . . .
+ 120 VAL N 3 0.830 0.023 . . . . . .
. . . . . .
+ 121 ALA N 3 0.837 0.013 . . . . . .
. . . . . .
+ 123 ARG N 3 0.828 0.011 . . . . . .
. . . . . .
+ 126 ASN N 3 0.831 0.010 . . . . . .
. . . . . .
+ 127 ASN N 3 0.813 0.010 . . . . . .
. . . . . .
+ 128 LEU N 3 0.791 0.013 . . . . . .
. . . . . .
+ 130 VAL N 3 0.814 0.009 . . . . . .
. . . . . .
+ 131 SER N 7 0.487 0.149 . . 0.654 0.084 0.745 0.184
2963.99 1765.98 . . . .
+ 132 LEU N 1 0.868 0.009 . . . . . .
. . . . . .
+ 133 ASN N 3 0.830 0.011 . . . . . .
. . . . . .
+ 134 LYS N 1 0.864 0.013 . . . . . .
. . . . . .
+ 136 ARG N 3 0.848 0.011 . . . . . .
. . . . . .
+ 138 GLN N 3 0.861 0.012 . . . . . .
. . . . . .
+ 139 VAL N 4 0.840 0.010 21.23 11.35 . . . .
. . . . . .
+ 140 LEU N 3 0.838 0.013 . . . . . .
. . . . . .
+ 142 LEU N 4 0.810 0.014 13.64 6.81 . . . .
. . . . . .
+ 143 LEU N 4 0.751 0.011 27.27 5.72 . . . .
. . . . . .
+ 145 SER N 6 0.103 0.026 . . 0.483 0.006 0.213 0.053
6366.45 941.85 . . . .
+ 146 ASN N 6 0.037 0.006 . . 0.282 0.011 0.130 0.018
1532.60 97.50 . . . .

stop_

Only in .: bmr16392.str
Only in .: bmr16925.str
Only in .: bmr16931.str
Only in .: bmr16933.str
Only in .: bmr17010.str
Only in .: bmr17012.str
Only in .: bmr17013.str
Only in .: bmr17041.str
Only in .: bmr17046.str
Only in .: bmr17047.str
Only in .: bmr17069.str
diff -ur ./bmr4096.str ../bmr2.1_files/bmr4096.str
--- ./bmr4096.str 2011-01-28 05:56:00.000000000 +0100
+++ ../bmr2.1_files/bmr4096.str 2011-02-03 13:22:27.000000000 +0100
@@ -1031,7 +1031,7 @@
3JHNHA 60 ALA H 60 ALA HA 3.96 0.03
3JHNHA 63 LEU H 63 LEU HA 3.13 0.08
3JHNHA 64 ALA H 64 ALA HA 3.50 0.03
- 3JHNHA 65 ASN H 65 ASN HA 4.94 0.03
+ 3JHNHA 65 GLN H 65 GLN HA 4.94 0.03
3JHNHA 66 ILE H 66 ILE HA 4.18 0.05
3JHNHA 67 GLY H 67 GLY HA 4.82 0.04
3JHNHA 68 VAL H 68 VAL HA 4.36 0.03
@@ -1108,7 +1108,7 @@
3JHNHA 143 SER H 143 SER HA 3.33 0.03
3JHNHA 144 GLY H 144 GLY HA 4.40 0.06
3JHNHA 145 LEU H 145 LEU HA 3.06 0.09
- 3JHNHA 146 ASN H 146 ASN HA 6.99 0.02
+ 3JHNHA 146 GLN H 146 GLN HA 6.99 0.02
3JHNHA 147 SER H 147 SER HA 5.56 0.02

stop_
@@ -1222,7 +1222,7 @@
62 VAL N 0.88 0.03
63 LEU N 0.85 0.03
64 ALA N 0.85 0.02
- 65 ASN N 0.85 0.02
+ 65 GLN N 0.85 0.02
66 ILE N 0.88 0.03
67 GLY N 0.8 0.03
68 VAL N 0.91 0.02
@@ -1302,7 +1302,7 @@
143 SER N 0.86 0.02
144 GLY N 0.91 0.03
145 LEU N 0.88 0.04
- 146 ASN N 0.84 0.02
+ 146 GLN N 0.84 0.02
147 SER N 1 0.01

stop_
@@ -1416,7 +1416,7 @@
62 VAL N 13.3 0.25
63 LEU N 15.64 0.29
64 ALA N 16.38 0.22
- 65 ASN N 15.93 0.25
+ 65 GLN N 15.93 0.25
66 ILE N 14.28 0.29
67 GLY N 15.87 0.3
68 VAL N 16.72 0.25
@@ -1496,7 +1496,7 @@
143 SER N 17.48 0.23
144 GLY N 15.64 0.27
145 LEU N 16.42 0.48
- 146 ASN N 15.59 0.24
+ 146 GLN N 15.59 0.24
147 SER N 12.32 0.08

stop_
@@ -1605,7 +1605,7 @@
62 VAL N 14.24 0.33
63 LEU N 14.94 0.41
64 ALA N 15.47 0.26
- 65 ASN N 15 0.32
+ 65 GLN N 15 0.32
66 ILE N 14.23 0.39
67 GLY N 14.62 0.35
68 VAL N 14.26 0.28
@@ -1684,7 +1684,7 @@
143 SER N 14.75 0.28
144 GLY N 14.06 0.34
145 LEU N 15.19 0.51
- 146 ASN N 15.11 0.34
+ 146 GLN N 15.11 0.34
147 SER N 12.35 0.14

stop_
@@ -1800,7 +1800,7 @@
62 VAL N 0.85 .
63 LEU N 0.86 .
64 ALA N 0.86 .
- 65 ASN N 0.86 .
+ 65 GLN N 0.86 .
66 ILE N 0.85 .
67 GLY N 0.88 .
68 VAL N 0.85 .
@@ -1881,7 +1881,7 @@
143 SER N 0.84 .
144 GLY N 0.85 .
145 LEU N 0.87 .
- 146 ASN N 0.83 .
+ 146 GLN N 0.83 .
147 SER N 0.72 .

stop_
@@ -1981,7 +1981,7 @@
62 VAL N 0.9138 0.0186 . . . . 10.3361 S2
63 LEU N 0.9735 0.0195 . . . . 1.1268 S2
64 ALA N 0.9355 0.0394 . . 1.8352 0.9506 2.772 S2,Rex
- 65 ASN N 0.9732 0.017 . . . . 4.3623 S2
+ 65 GLN N 0.9732 0.017 . . . . 4.3623 S2
66 ILE N 0.9249 0.0197 . . . . 2.8354 S2
67 GLY N 0.9543 0.0187 . . . . 4.6845 S2
68 VAL N 0.9474 0.0158 . . . . 1.5478 S2
@@ -2060,7 +2060,7 @@
143 SER N 0.9746 0.0139 . . . . 3.6387 S2
144 GLY N 0.9384 0.0179 . . . . 0.4807 S2
145 LEU N 0.9867 0.0185 . . . . 3.3007 S2
- 146 ASN N 0.9742 0.0187 . . . . 5.23 S2
+ 146 GLN N 0.9742 0.0187 . . . . 5.23 S2
147 SER N 0.8163 0.0094 23.7407 4.1317 . . 17.4326 S2,te

stop_
@@ -2173,7 +2173,7 @@
62 VAL H 8.68E-07 . . 1.63E-03
63 LEU H . . 1.00E-08 .
64 ALA H 3.90E-07 . . 3.19E-03
- 65 ASN H 3.90E-07 . . 3.19E-03
+ 65 GLN H 3.90E-07 . . 3.19E-03
66 ILE H 1.92E-06 . . 7.71E-04
67 GLY H . . 1.00E-08 .
68 VAL H 5.83E-06 . . 1.88E-04
@@ -2240,7 +2240,7 @@
143 SER H 2.00E-05 . . 7.11E-07
144 GLY H 4.69E-06 . . 2.58E-04
145 LEU H . . 1.00E-08 .
- 146 ASN H 1.38E-03 . . 4.02E-05
+ 146 GLN H 1.38E-03 . . 4.02E-05
147 SER H 1.90E-02 . . 9.51E-04

stop_
@@ -2316,7 +2316,7 @@
61 LYS H 3.87E-02 1.47E+04 .
62 VAL H 1.15E-02 7.95E+05 .
64 ALA H 2.63E-02 4.05E+06 .
- 65 ASN H 4.86E-02 7.48E+06 .
+ 65 GLN H 4.86E-02 7.48E+06 .
66 ILE H 1.29E-02 4.02E+05 .
68 VAL H 1.29E-02 1.33E+05 .
71 SER H 7.16E-02 1.38E+04 .
@@ -2359,7 +2359,7 @@
140 ALA H 6.25E-02 4.10E+04 .
143 SER H 5.83E-02 1.75E+05 .
144 GLY H 1.56E-01 1.99E+06 .
- 146 ASN H 3.02E-02 1.32E+03 .
+ 146 GLN H 3.02E-02 1.32E+03 .
147 SER H 3.22E-03 1.02E+01 .

stop_
diff -ur ./bmr4245.str ../bmr2.1_files/bmr4245.str
--- ./bmr4245.str 2011-01-28 05:56:31.000000000 +0100
+++ ../bmr2.1_files/bmr4245.str 2011-02-01 20:47:35.000000000 +0100
@@ -1324,7 +1324,7 @@
_Order_parameter_value
_Order_parameter_value_error
_Tau_e_value
- _Tau_e_value_error
+ _Tau_e_value_fit_error
_Chemical_shift_anisotropy_value
_Chemical_shift_anisotropy_value_error
_Normalized_chi_squared_fit
diff -ur ./bmr4267.str ../bmr2.1_files/bmr4267.str
--- ./bmr4267.str 2011-01-28 05:56:57.000000000 +0100
+++ ../bmr2.1_files/bmr4267.str 2011-02-01 19:00:17.000000000 +0100
@@ -3105,8 +3105,8 @@
99 LYS N 0.993 0.020
100 SER N 1.018 0.027
101 TYR N 1.047 0.023
- 102 GLY N 1.016 0.051
- 103 LEU N 1.013 0.020
+ 103 GLY N 1.016 0.051
+ 104 LEU N 1.013 0.020
105 THR N 1.103 0.032
106 SER N 1.043 0.025
107 TYR N 1.059 0.031
@@ -4604,7 +4604,7 @@
175 GLN 0.534 0.063
176 CYS 0.703 0.145
178 ASP 0.708 0.050
- 79 GLY -0.224 0.050
+ 179 GLY -0.224 0.050

stop_

diff -ur ./bmr4390.str ../bmr2.1_files/bmr4390.str
--- ./bmr4390.str 2011-02-01 21:01:34.000000000 +0100
+++ ../bmr2.1_files/bmr4390.str 2011-02-15 15:22:14.000000000 +0100
@@ -493,7 +493,7 @@
_Residue_seq_code
_Residue_label
_Atom_name
- _T2_relaxation_value
+ _T2_value
_T2_value_error

1 3 ALA N 1.922 0.013
@@ -757,78 +757,79 @@
_Sample_conditions_label $sample_conditions
_Spectrometer_frequency_1H 500
_Mol_system_component_name eotaxin
- _Tau_e_value_units ns
+ _Tau_e_value_units ps

loop_
_S2_parameters_ID
_Residue_seq_code
_Residue_label
- _S2_value
- _S2_value_fit_error
+ _Atom_name
_S2f_value
_S2f_value_fit_error
+ _S2_value
+ _S2_value_fit_error
_Tau_e_value
_Tau_e_value_fit_error
_Rex_value
_Rex_error

- 1 3 ALA . . 0.135 0.002 74.1 1.2 0.497 0.021
- 2 4 SER . . 0.178 0.002 95.4 1.7 0.501 0.026
- 3 5 VAL . . 0.286 0.002 101.7 2.1 . .
- 4 7 THR . . 0.489 0.007 114.6 4.8 0.350 0.076
- 5 8 THR . . 0.593 0.016 90.7 7.6 3.974 0.341
- 6 9 CYS . . 0.648 0.012 78.0 6.2 0.542 0.118
- 7 12 ASN . . 0.625 0.012 43.9 5.3 4.233 0.380
- 8 13 LEU . . 0.691 0.018 29.6 5.8 1.767 0.196
- 9 14 ALA . . 0.724 0.016 40.8 6.9 0.669 0.172
- 10 16 ARG . . 0.674 0.008 75.4 6.5 . .
- 11 17 LYS . . 0.732 0.008 63.5 6.9 . .
- 12 18 ILE . . 0.778 0.022 63.2 12.2 . .
- 13 20 LEU . . 0.806 0.008 44.8 9.8 . .
- 14 21 GLN . . 0.779 0.009 53.8 8.7 . .
- 15 22 ARG . . 0.775 0.007 43.8 8.6 . .
- 16 23 LEU . . 0.749 0.012 31.4 7.1 0.515 0.116
- 17 24 GLU . . 0.782 0.010 45.4 8.9 . .
- 18 25 SER . . 0.756 0.007 38.7 7.4 . .
- 19 26 TYR . . 0.789 0.011 60.8 9.7 . .
- 20 27 ARG 0.883 0.019 0.740 0.054 3184.5 820.1 . .
- 21 28 ARG . . 0.746 0.012 50.2 7.5 . .
- 22 30 THR . . 0.878 0.013 324.5 290.9 . .
- 23 31 SER . . 0.676 0.027 57.2 8.9 4.385 0.587
- 24 32 GLY . . 0.725 0.025 34.1 7.7 . .
- 25 33 LYS . . 0.714 0.015 100.5 10.7 2.277 0.184
- 26 36 GLN . . 0.689 0.012 50.4 6.0 2.441 0.137
- 27 37 LYS . . 0.673 0.024 44.9 7.0 6.430 0.381
- 28 38 ALA . . 0.569 0.010 90.0 5.2 2.745 0.206
- 29 39 VAL . . 0.774 0.011 26.2 8.1 . .
- 30 40 ILE . . 0.846 0.010 0.0 0.0 . .
- 31 41 PHE . . 0.750 0.012 0.0 0.0 . .
- 32 42 LYS . . 0.783 0.009 37.1 8.7 . .
- 33 43 THR . . 0.730 0.014 25.8 6.4 0.669 0.145
- 34 45 LEU . . 0.687 0.018 79.0 9.2 0.747 0.184
- 35 46 ALA . . 0.688 0.006 50.3 5.6 . .
- 36 47 LYS . . 0.685 0.006 21.2 5.1 . .
- 37 49 ILE . . 0.737 0.010 36.5 6.9 . .
- 38 50 CYS . . 0.743 0.007 45.1 7.1 . .
- 39 51 ALA . . 0.779 0.022 52.2 10.6 7.398 0.467
- 40 52 ASP . . 0.730 0.009 50.1 7.0 . .
- 41 54 LYS . . 0.758 0.006 23.6 7.3 . .
- 42 55 LYS . . 0.757 0.008 42.8 7.7 . .
- 43 56 LYS . . 0.803 0.016 34.9 10.1 . .
- 44 57 TRP . . 0.851 0.010 101.7 16.9 . .
- 45 58 VAL . . 0.810 0.008 43.8 10.4 . .
- 46 59 GLN . . 0.753 0.007 53.1 7.6 . .
- 47 60 ASP . . 0.790 0.006 38.4 8.7 . .
- 48 61 SER . . 0.724 0.011 40.7 6.4 0.383 0.114
- 49 62 MET . . 0.758 0.007 36.6 7.6 . .
- 50 63 LYS . . 0.765 0.006 34.0 7.7 . .
- 51 64 TYR . . 0.776 0.006 57.4 8.6 . .
- 52 65 LEU . . 0.762 0.008 48.8 8.0 . .
- 53 66 ASP . . 0.726 0.006 31.7 6.3 . .
- 54 68 LYS 0.725 0.010 0.739 0.023 1045.5 130.8 . .
- 55 69 SER . . 0.540 0.006 94.2 4.0 . .
- 56 71 THR 0.622 0.006 0.204 0.007 811.1 16.9 . .
- 57 73 LYS 0.602 0.008 0.144 0.009 686.4 16.1 . .
+ 1 3 ALA N . . 0.135 0.002 74.1 1.2 0.497 0.021
+ 2 4 SER N . . 0.178 0.002 95.4 1.7 0.501 0.026
+ 3 5 VAL N . . 0.286 0.002 101.7 2.1 . .
+ 4 7 THR N . . 0.489 0.007 114.6 4.8 0.350 0.076
+ 5 8 THR N . . 0.593 0.016 90.7 7.6 3.974 0.341
+ 6 9 CYS N . . 0.648 0.012 78.0 6.2 0.542 0.118
+ 7 12 ASN N . . 0.625 0.012 43.9 5.3 4.233 0.380
+ 8 13 LEU N . . 0.691 0.018 29.6 5.8 1.767 0.196
+ 9 14 ALA N . . 0.724 0.016 40.8 6.9 0.669 0.172
+ 10 16 ARG N . . 0.674 0.008 75.4 6.5 . .
+ 11 17 LYS N . . 0.732 0.008 63.5 6.9 . .
+ 12 18 ILE N . . 0.778 0.022 63.2 12.2 . .
+ 13 20 LEU N . . 0.806 0.008 44.8 9.8 . .
+ 14 21 GLN N . . 0.779 0.009 53.8 8.7 . .
+ 15 22 ARG N . . 0.775 0.007 43.8 8.6 . .
+ 16 23 LEU N . . 0.749 0.012 31.4 7.1 0.515 0.116
+ 17 24 GLU N . . 0.782 0.010 45.4 8.9 . .
+ 18 25 SER N . . 0.756 0.007 38.7 7.4 . .
+ 19 26 TYR N . . 0.789 0.011 60.8 9.7 . .
+ 20 27 ARG N 0.883 0.019 0.740 0.054 3184.5 820.1 . .
+ 21 28 ARG N . . 0.746 0.012 50.2 7.5 . .
+ 22 30 THR N . . 0.878 0.013 324.5 290.9 . .
+ 23 31 SER N . . 0.676 0.027 57.2 8.9 4.385 0.587
+ 24 32 GLY N . . 0.725 0.025 34.1 7.7 . .
+ 25 33 LYS N . . 0.714 0.015 100.5 10.7 2.277 0.184
+ 26 36 GLN N . . 0.689 0.012 50.4 6.0 2.441 0.137
+ 27 37 LYS N . . 0.673 0.024 44.9 7.0 6.430 0.381
+ 28 38 ALA N . . 0.569 0.010 90.0 5.2 2.745 0.206
+ 29 39 VAL N . . 0.774 0.011 26.2 8.1 . .
+ 30 40 ILE N . . 0.846 0.010 0.0 0.0 . .
+ 31 41 PHE N . . 0.750 0.012 0.0 0.0 . .
+ 32 42 LYS N . . 0.783 0.009 37.1 8.7 . .
+ 33 43 THR N . . 0.730 0.014 25.8 6.4 0.669 0.145
+ 34 45 LEU N . . 0.687 0.018 79.0 9.2 0.747 0.184
+ 35 46 ALA N . . 0.688 0.006 50.3 5.6 . .
+ 36 47 LYS N . . 0.685 0.006 21.2 5.1 . .
+ 37 49 ILE N . . 0.737 0.010 36.5 6.9 . .
+ 38 50 CYS N . . 0.743 0.007 45.1 7.1 . .
+ 39 51 ALA N . . 0.779 0.022 52.2 10.6 7.398 0.467
+ 40 52 ASP N . . 0.730 0.009 50.1 7.0 . .
+ 41 54 LYS N . . 0.758 0.006 23.6 7.3 . .
+ 42 55 LYS N . . 0.757 0.008 42.8 7.7 . .
+ 43 56 LYS N . . 0.803 0.016 34.9 10.1 . .
+ 44 57 TRP N . . 0.851 0.010 101.7 16.9 . .
+ 45 58 VAL N . . 0.810 0.008 43.8 10.4 . .
+ 46 59 GLN N . . 0.753 0.007 53.1 7.6 . .
+ 47 60 ASP N . . 0.790 0.006 38.4 8.7 . .
+ 48 61 SER N . . 0.724 0.011 40.7 6.4 0.383 0.114
+ 49 62 MET N . . 0.758 0.007 36.6 7.6 . .
+ 50 63 LYS N . . 0.765 0.006 34.0 7.7 . .
+ 51 64 TYR N . . 0.776 0.006 57.4 8.6 . .
+ 52 65 LEU N . . 0.762 0.008 48.8 8.0 . .
+ 53 66 ASP N . . 0.726 0.006 31.7 6.3 . .
+ 54 68 LYS N 0.725 0.010 0.739 0.023 1045.5 130.8 . .
+ 55 69 SER N . . 0.540 0.006 94.2 4.0 . .
+ 56 71 THR N 0.622 0.006 0.204 0.007 811.1 16.9 . .
+ 57 73 LYS N 0.602 0.008 0.144 0.009 686.4 16.1 . .

stop_

diff -ur ./bmr5154.str ../bmr2.1_files/bmr5154.str
--- ./bmr5154.str 2011-01-28 05:59:44.000000000 +0100
+++ ../bmr2.1_files/bmr5154.str 2011-02-15 19:34:50.000000000 +0100
@@ -532,7 +532,7 @@
_Sample_conditions_label $condition_1
_Spectrometer_frequency_1H 500
_T1_coherence_type Nz
- _T1_value_units s-1
+ _T1_value_units s
_Mol_system_component_name "N-TIMP-1, inhibitor"

loop_
@@ -664,7 +664,7 @@
_Sample_conditions_label $condition_1
_Spectrometer_frequency_1H 500
_T2_coherence_type Nx
- _T2_value_units s-1
+ _T2_value_units s
_Mol_system_component_name "N-TIMP-1, inhibitor"

loop_
diff -ur ./bmr5548.str ../bmr2.1_files/bmr5548.str
--- ./bmr5548.str 2011-01-28 06:01:18.000000000 +0100
+++ ../bmr2.1_files/bmr5548.str 2011-01-31 16:48:00.000000000 +0100
@@ -1405,11 +1405,11 @@
_Tau_e_value_fit_error

4 GLU N . 0.08 0.01 595.9 37.04
- 6 ASP N . 0.12 0.01 864.25 56.54
+ 6 GLU N . 0.12 0.01 864.25 56.54
7 TYR N . 0.11 0.02 849.24 55.81
9 GLY N . 0.12 0.02 939.6 67.63
10 ASP N . 0.2 0.02 920.89 75.43
- 11 ARG N . 0.21 0.03 1050.46 98.67
+ 11 ASN N . 0.21 0.03 1050.46 98.67
12 ALA N . 0.21 0.02 1088.9 101.6
13 THR N . 0.35 0.02 1162.35 150.12
15 GLU N . 0.58 0.03 992.57 218.99
@@ -1470,7 +1470,7 @@
6 GLU N . 0.72 0.02 63.39 14.12
7 TYR N . 0.86 0.01 . .
10 ASP N . 0.76 0.01 . .
- 11 ARG N . 0.76 0.01 . .
+ 11 ASN N . 0.76 0.01 . .
12 ALA N . 0.77 0.01 . .
13 THR N . 0.84 0.02 . .
15 GLU N . 0.78 0.02 . .
diff -ur ./bmr5808.str ../bmr2.1_files/bmr5808.str
--- ./bmr5808.str 2011-01-28 06:02:30.000000000 +0100
+++ ../bmr2.1_files/bmr5808.str 2011-02-15 18:58:58.000000000 +0100
@@ -1460,7 +1460,7 @@
_Sample_conditions_label $Ex-cond_1
_Spectrometer_frequency_1H 600
_T1_coherence_type Nz
- _T1_value_units ms
+ _T1_value_units s
_Mol_system_component_name "PAH2 domain of mSin3B"

loop_
@@ -1792,7 +1792,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_value_error
+ _S2_value_fit_error

1 1 GLU N 0.136 0.025
2 2 SER N 0.212 0.020
diff -ur ./bmr5841.str ../bmr2.1_files/bmr5841.str
--- ./bmr5841.str 2011-01-28 06:02:33.000000000 +0100
+++ ../bmr2.1_files/bmr5841.str 2011-02-01 21:12:30.000000000 +0100
@@ -1340,7 +1340,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_error
+ _S2_value_fit_error
_Rex_value
_Rex_error
_Tau_e_value
diff -ur ./bmr5991.str ../bmr2.1_files/bmr5991.str
--- ./bmr5991.str 2011-02-01 21:01:33.000000000 +0100
+++ ../bmr2.1_files/bmr5991.str 2011-02-15 19:13:23.000000000 +0100
@@ -2424,7 +2424,7 @@
_Sample_conditions_label $Condition_1
_Spectrometer_frequency_1H 500
_T1_coherence_type Nz
- _T1_value_units ms
+ _T1_value_units s
_Mol_system_component_name "Ets-1 DN301 monomer"

loop_
@@ -2579,7 +2579,7 @@
_Sample_conditions_label $Condition_1
_Spectrometer_frequency_1H 500
_T2_coherence_type Ny
- _T2_value_units ms
+ _T2_value_units s
_Mol_system_component_name "Ets-1 DN301 monomer"

loop_
@@ -2889,7 +2889,7 @@

_Sample_conditions_label $Condition_1
_Mol_system_component_name "Ets-1 DN301 monomer"
- _Tau_e_value_units ps
+ _Tau_e_value_units ns

loop_
_Residue_seq_code
diff -ur ./bmr6243.str ../bmr2.1_files/bmr6243.str
--- ./bmr6243.str 2011-01-28 06:05:35.000000000 +0100
+++ ../bmr2.1_files/bmr6243.str 2011-01-31 15:54:03.000000000 +0100
@@ -3533,7 +3533,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_value_error
+ _S2_value_fit_error

1 2 GLU N 0.3941 0.0156
2 3 CYS N 0.7177 0.0121
@@ -3677,7 +3677,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_value_error
+ _S2_value_fit_error

1 2 GLU N 0.3692 0.0312
2 4 SER N 0.8487 0.0085
diff -ur ./bmr6470.str ../bmr2.1_files/bmr6470.str
--- ./bmr6470.str 2011-01-28 06:06:43.000000000 +0100
+++ ../bmr2.1_files/bmr6470.str 2011-02-15 19:59:15.000000000 +0100
@@ -570,8 +570,8 @@

_Sample_conditions_label $condition_1
_Spectrometer_frequency_1H 600
- _T1_coherence_type Nz
- _T1_value_units s
+ _T2_coherence_type Nz
+ _T2_value_units s
_Mol_system_component_name Ubiquitin

loop_
@@ -669,8 +669,8 @@

_Sample_conditions_label $condition_1
_Spectrometer_frequency_1H 600
- _T1_coherence_type Nz
- _T1_value_units s
+ _T2_coherence_type Nz
+ _T2_value_units s
_Mol_system_component_name Ubiquitin

loop_
@@ -969,6 +969,7 @@
stop_

_Sample_conditions_label $condition_1
+ _Tau_e_value_units ps
_Mol_system_component_name Ubiquitin

loop_
diff -ur ./bmr6474.str ../bmr2.1_files/bmr6474.str
--- ./bmr6474.str 2011-01-28 06:06:43.000000000 +0100
+++ ../bmr2.1_files/bmr6474.str 2011-02-01 21:17:38.000000000 +0100
@@ -1016,8 +1016,8 @@
23 ALA N 0.0484 0.0015
24 VAL N 0.0547 0.000478
25 ASN N 0.0612 0.0024
- 26 SER N 0.0519 0.0006.99
- 27 THR N 0.0559 0.0007.42
+ 26 SER N 0.0519 0.000699
+ 27 THR N 0.0559 0.000742
28 SER N 0.0613 0.000281
29 SER N 0.0591 0.000163
31 LYS N 0.0561 0.000418
@@ -1261,7 +1261,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_error
+ _S2_value_fit_error
_Rex_value
_Rex_error
_Tau_e_value
diff -ur ./bmr6577.str ../bmr2.1_files/bmr6577.str
--- ./bmr6577.str 2011-01-28 06:07:14.000000000 +0100
+++ ../bmr2.1_files/bmr6577.str 2011-02-15 19:36:17.000000000 +0100
@@ -2062,7 +2062,7 @@
_Sample_conditions_label $conditions_1
_Spectrometer_frequency_1H 600.13
_T2_coherence_type Nx
- _T2_value_units s
+ _T2_value_units s-1
_Mol_system_component_name IF2-C1_polypeptide

loop_
@@ -2277,7 +2277,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_value_error
+ _S2_value_fit_error

7 THR N 0.086 0.010
10 SER N 0.106 0.013
Only in .: bmr6838.str
Only in .: changes.sh
Only in .: diff
Edward d'Auvergne
2011-02-16 09:40:01 UTC
Permalink
Hi,

Actually, I found one more problem, this time in bmr4245.str. The tag:

_Tau_e_value_units ps

needs to be added to the S2_parameters saveframe.

Cheers,

Edward
Post by Edward d'Auvergne
Hi Eldon,
Here is the second message following on from
https://mail.gna.org/public/relax-devel/2011-02/msg00044.html.  Below
is the diff for the v2.1 files.  How will such entries be fixed?  Do
they first have to be converted to the v3.x format in the database and
then fixed?  Note that there are a number of fixes for the
heteronuclear T1, T2, and NOE saveframes in these diffs as well.  For
example the units are plainly wrong in a number of entries, ie 'ms'
instead of 's', or 's-1' instead of 's'.  If I can help in any way,
i.e. checking new entries, please say.  The bmrblib library is very
powerful for reading and writing to the BMRB and is very easy to
extend to all past, present and future BMRB saveframes and tags
(http://gna.org/projects/bmrblib/).
Cheers,
Edward
P. S.  I have only checked the BMRB entries with model-free data, but
there are many others with relaxation data that could also be checked.
Only in .: bmr15097.str
Only in .: bmr15144.str
Only in .: bmr15183.str
Only in .: bmr15184.str
Only in .: bmr15185.str
Only in .: bmr15186.str
Only in .: bmr15187.str
Only in .: bmr15188.str
Only in .: bmr15191.str
Only in .: bmr15230.str
Only in .: bmr15445.str
Only in .: bmr15451.str
Only in .: bmr15536.str
Only in .: bmr15562.str
diff -ur ./bmr15910.str ../bmr2.1_files/bmr15910.str
--- ./bmr15910.str      2011-01-28 07:51:08.000000000 +0100
+++ ../bmr2.1_files/bmr15910.str        2011-02-01 14:20:26.000000000 +0100
@@ -1706,124 +1706,124 @@
      _S2N_value
      _S2N_value_fit_error
-      . MET N 5 0.218 0.016   .     .   0.762 0.013 0.286 0.021
925.50   33.63 . . . .
-      . GLY N 5 0.453 0.010   .     .   0.779 0.008 0.582 0.015
1367.45   66.47 . . . .
-      . ARG N 6 0.556 0.028   .     .   0.752 0.017 0.740 0.029
8222.98 2489.86 . . . .
-      . PHE N 4 0.739 0.011 22.80  5.12  .     .     .     .        .
     .   . . . .
-      . THR N 3 0.808 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 1 0.879 0.007   .     .    .     .     .     .        .
     .   . . . .
-      . ARG N 3 0.869 0.013   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 3 0.863 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . GLN N 3 0.848 0.014   .     .    .     .     .     .        .
     .   . . . .
-      . LYS N 1 0.894 0.017   .     .    .     .     .     .        .
     .   . . . .
-      . VAL N 3 0.858 0.012   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.887 0.014   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 1 0.878 0.008   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 1 0.875 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 1 0.879 0.005   .     .    .     .     .     .        .
     .   . . . .
-      . GLN N 3 0.826 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 1 0.876 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 3 0.868 0.012   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 3 0.848 0.008   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.840 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . ARG N 3 0.872 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.851 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.823 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . HIS N 3 0.844 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . ASN N 2 0.826 0.014 24.99 12.31  .     .     .     .        .
     .   . . . .
-      . ASN N 7 0.577 0.168   .     .   0.730 0.073 0.789 0.196
2553.48 2011.96 . . . .
-      . ILE N 3 0.782 0.013   .     .    .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.803 0.019   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 3 0.832 0.012   .     .    .     .     .     .        .
     .   . . . .
-      . HIS N 3 0.863 0.014   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.848 0.013   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.840 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.850 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.844 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . VAL N 3 0.836 0.012   .     .    .     .     .     .        .
     .   . . . .
-      . ARG N 1 0.830 0.006   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 3 0.827 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.793 0.020   .     .    .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.853 0.025   .     .    .     .     .     .        .
     .   . . . .
-      . ILE N 3 0.843 0.018   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 3 0.854 0.012   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 3 0.782 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 3 0.833 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 4 0.805 0.011 13.45  6.85  .     .     .     .        .
     .   . . . .
-      . LEU N 4 0.768 0.013 10.06  6.12  .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.815 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . GLY N 4 0.523 0.007 32.28  1.74  .     .     .     .        .
     .   . . . .
-      . SER N 4 0.804 0.009 19.67  7.16  .     .     .     .        .
     .   . . . .
-      . GLU N 3 0.823 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . LYS N 1 0.821 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . ILE N 3 0.834 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . GLN N 3 0.855 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 1 0.871 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . VAL N 3 0.842 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 3 0.845 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . SER N 4 0.828 0.009 18.21  6.33  .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.818 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . ILE N 4 0.768 0.012 24.35  9.48  .     .     .     .        .
     .   . . . .
-      . GLY N 5 0.698 0.015   .     .   0.799 0.007 0.874 0.019
1137.56  184.49 . . . .
-      . ARG N 8 0.469 0.103   .     .   0.630 0.038 0.744 0.123
6335.33 2296.42 . . . .
-      . GLY N 5 0.644 0.015   .     .   0.791 0.008 0.814 0.015
624.91  102.95 . . . .
-      . GLN N 6 0.415 0.013   .     .   0.676 0.032 0.614 0.021
2203.72  588.46 . . . .
-      . MET N 6 0.338 0.012   .     .   0.702 0.024 0.481 0.019
1742.14  209.39 . . . .
-      . SER N 8 0.234 0.124   .     .   0.558 0.041 0.420 0.196
4730.12 1806.42 . . . .
-      . THR N 6 0.591 0.023   .     .   0.674 0.024 0.876 0.026
3821.93 2436.56 . . . .
-      . ILE N 7 0.543 0.079   .     .   0.756 0.023 0.719 0.086
1447.04  455.41 . . . .
-      . HIS N 7 0.616 0.136   .     .   0.771 0.064 0.800 0.136
2118.46 1385.90 . . . .
-      . TYR N 3 0.778 0.015   .     .    .     .     .     .        .
     .   . . . .
-      . THR N 3 0.814 0.015   .     .    .     .     .     .        .
     .   . . . .
-      . ARG N 3 0.862 0.025   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 1 0.883 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . LYS N 7 0.335 0.227   .     .   0.704 0.066 0.476 0.282
6244.59 2226.06 . . . .
-      . LYS N 1 0.885 0.018   .     .    .     .     .     .        .
     .   . . . .
-      . VAL N 3 0.866 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . ILE N 1 0.891 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 1 0.891 0.007   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 1 0.884 0.013   .     .    .     .     .     .        .
     .   . . . .
-      . SER N 4 0.881 0.015 24.67 13.66  .     .     .     .        .
     .   . . . .
-      . MET N 1 0.882 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . ASP N 3 0.848 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 3 0.831 0.013   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 1 0.872 0.008   .     .    .     .     .     .        .
     .   . . . .
-      . ARG N 3 0.849 0.012   .     .    .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.817 0.012   .     .    .     .     .     .        .
     .   . . . .
-      . HIS N 4 0.781 0.011 15.80  6.15  .     .     .     .        .
     .   . . . .
-      . SER N 3 0.743 0.044   .     .    .     .     .     .        .
     .   . . . .
-      . TYR N 7 0.640 0.076   .     .   0.756 0.027 0.847 0.077
2423.54  767.23 . . . .
-      . VAL N 4 0.800 0.017 18.48 12.66  .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.808 0.024   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 3 0.815 0.013   .     .    .     .     .     .        .
     .   . . . .
-      . HIS N 3 0.876 0.015   .     .    .     .     .     .        .
     .   . . . .
-      . ILE N 3 0.841 0.014   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.859 0.012   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.845 0.020   .     .    .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.860 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.860 0.017   .     .    .     .     .     .        .
     .   . . . .
-      . GLU N 3 0.872 0.015   .     .    .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.830 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . GLY N 3 0.870 0.050   .     .    .     .     .     .        .
     .   . . . .
-      . VAL N 3 0.830 0.023   .     .    .     .     .     .        .
     .   . . . .
-      . ALA N 3 0.837 0.013   .     .    .     .     .     .        .
     .   . . . .
-      . ARG N 3 0.828 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . ASN N 3 0.831 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . ASN N 3 0.813 0.010   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.791 0.013   .     .    .     .     .     .        .
     .   . . . .
-      . VAL N 3 0.814 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . SER N 7 0.487 0.149   .     .   0.654 0.084 0.745 0.184
2963.99 1765.98 . . . .
-      . LEU N 1 0.868 0.009   .     .    .     .     .     .        .
     .   . . . .
-      . ASN N 3 0.830 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . LYS N 1 0.864 0.013   .     .    .     .     .     .        .
     .   . . . .
-      . ARG N 3 0.848 0.011   .     .    .     .     .     .        .
     .   . . . .
-      . GLN N 3 0.861 0.012   .     .    .     .     .     .        .
     .   . . . .
-      . VAL N 4 0.840 0.010 21.23 11.35  .     .     .     .        .
     .   . . . .
-      . LEU N 3 0.838 0.013   .     .    .     .     .     .        .
     .   . . . .
-      . LEU N 4 0.810 0.014 13.64  6.81  .     .     .     .        .
     .   . . . .
-      . LEU N 4 0.751 0.011 27.27  5.72  .     .     .     .        .
     .   . . . .
-      . SER N 6 0.103 0.026   .     .   0.483 0.006 0.213 0.053
6366.45  941.85 . . . .
-      . ASN N 6 0.037 0.006   .     .   0.282 0.011 0.130 0.018
1532.60   97.50 . . . .
+         3 MET N 5 0.218 0.016   .     .   0.762 0.013 0.286 0.021
925.50   33.63 . . . .
+         5 GLY N 5 0.453 0.010   .     .   0.779 0.008 0.582 0.015
1367.45   66.47 . . . .
+         6 ARG N 6 0.556 0.028   .     .   0.752 0.017 0.740 0.029
8222.98 2489.86 . . . .
+         7 PHE N 4 0.739 0.011 22.80  5.12  .     .     .     .
 .       .   . . . .
+         8 THR N 3 0.808 0.011   .     .    .     .     .     .
 .       .   . . . .
+         9 GLU N 1 0.879 0.007   .     .    .     .     .     .
 .       .   . . . .
+        10 ARG N 3 0.869 0.013   .     .    .     .     .     .
 .       .   . . . .
+        11 ALA N 3 0.863 0.011   .     .    .     .     .     .
 .       .   . . . .
+        12 GLN N 3 0.848 0.014   .     .    .     .     .     .
 .       .   . . . .
+        13 LYS N 1 0.894 0.017   .     .    .     .     .     .
 .       .   . . . .
+        14 VAL N 3 0.858 0.012   .     .    .     .     .     .
 .       .   . . . .
+        15 LEU N 3 0.887 0.014   .     .    .     .     .     .
 .       .   . . . .
+        16 ALA N 1 0.878 0.008   .     .    .     .     .     .
 .       .   . . . .
+        17 LEU N 1 0.875 0.009   .     .    .     .     .     .
 .       .   . . . .
+        18 ALA N 1 0.879 0.005   .     .    .     .     .     .
 .       .   . . . .
+        19 GLN N 3 0.826 0.009   .     .    .     .     .     .
 .       .   . . . .
+        20 GLU N 1 0.876 0.009   .     .    .     .     .     .
 .       .   . . . .
+        21 GLU N 3 0.868 0.012   .     .    .     .     .     .
 .       .   . . . .
+        22 ALA N 3 0.848 0.008   .     .    .     .     .     .
 .       .   . . . .
+        23 LEU N 3 0.840 0.011   .     .    .     .     .     .
 .       .   . . . .
+        24 ARG N 3 0.872 0.009   .     .    .     .     .     .
 .       .   . . . .
+        25 LEU N 3 0.851 0.011   .     .    .     .     .     .
 .       .   . . . .
+        26 GLY N 3 0.823 0.010   .     .    .     .     .     .
 .       .   . . . .
+        27 HIS N 3 0.844 0.010   .     .    .     .     .     .
 .       .   . . . .
+        28 ASN N 2 0.826 0.014 24.99 12.31  .     .     .     .
 .       .   . . . .
+        29 ASN N 7 0.577 0.168   .     .   0.730 0.073 0.789 0.196
2553.48 2011.96 . . . .
+        30 ILE N 3 0.782 0.013   .     .    .     .     .     .
 .       .   . . . .
+        31 GLY N 3 0.803 0.019   .     .    .     .     .     .
 .       .   . . . .
+        33 GLU N 3 0.832 0.012   .     .    .     .     .     .
 .       .   . . . .
+        34 HIS N 3 0.863 0.014   .     .    .     .     .     .
 .       .   . . . .
+        36 LEU N 3 0.848 0.013   .     .    .     .     .     .
 .       .   . . . .
+        37 LEU N 3 0.840 0.011   .     .    .     .     .     .
 .       .   . . . .
+        38 GLY N 3 0.850 0.010   .     .    .     .     .     .
 .       .   . . . .
+        39 LEU N 3 0.844 0.010   .     .    .     .     .     .
 .       .   . . . .
+        40 VAL N 3 0.836 0.012   .     .    .     .     .     .
 .       .   . . . .
+        41 ARG N 1 0.830 0.006   .     .    .     .     .     .
 .       .   . . . .
+        42 GLU N 3 0.827 0.010   .     .    .     .     .     .
 .       .   . . . .
+        43 GLY N 3 0.793 0.020   .     .    .     .     .     .
 .       .   . . . .
+        45 GLY N 3 0.853 0.025   .     .    .     .     .     .
 .       .   . . . .
+        46 ILE N 3 0.843 0.018   .     .    .     .     .     .
 .       .   . . . .
+        47 ALA N 3 0.854 0.012   .     .    .     .     .     .
 .       .   . . . .
+        48 ALA N 3 0.782 0.009   .     .    .     .     .     .
 .       .   . . . .
+        50 ALA N 3 0.833 0.010   .     .    .     .     .     .
 .       .   . . . .
+        53 ALA N 4 0.805 0.011 13.45  6.85  .     .     .     .
 .       .   . . . .
+        54 LEU N 4 0.768 0.013 10.06  6.12  .     .     .     .
 .       .   . . . .
+        55 GLY N 3 0.815 0.010   .     .    .     .     .     .
 .       .   . . . .
+        57 GLY N 4 0.523 0.007 32.28  1.74  .     .     .     .
 .       .   . . . .
+        58 SER N 4 0.804 0.009 19.67  7.16  .     .     .     .
 .       .   . . . .
+        59 GLU N 3 0.823 0.009   .     .    .     .     .     .
 .       .   . . . .
+        60 LYS N 1 0.821 0.009   .     .    .     .     .     .
 .       .   . . . .
+        61 ILE N 3 0.834 0.011   .     .    .     .     .     .
 .       .   . . . .
+        62 GLN N 3 0.855 0.011   .     .    .     .     .     .
 .       .   . . . .
+        64 GLU N 1 0.871 0.010   .     .    .     .     .     .
 .       .   . . . .
+        65 VAL N 3 0.842 0.010   .     .    .     .     .     .
 .       .   . . . .
+        66 GLU N 3 0.845 0.011   .     .    .     .     .     .
 .       .   . . . .
+        67 SER N 4 0.828 0.009 18.21  6.33  .     .     .     .
 .       .   . . . .
+        68 LEU N 3 0.818 0.011   .     .    .     .     .     .
 .       .   . . . .
+        69 ILE N 4 0.768 0.012 24.35  9.48  .     .     .     .
 .       .   . . . .
+        70 GLY N 5 0.698 0.015   .     .   0.799 0.007 0.874 0.019
1137.56  184.49 . . . .
+        71 ARG N 8 0.469 0.103   .     .   0.630 0.038 0.744 0.123
6335.33 2296.42 . . . .
+        72 GLY N 5 0.644 0.015   .     .   0.791 0.008 0.814 0.015
624.91  102.95 . . . .
+        73 GLN N 6 0.415 0.013   .     .   0.676 0.032 0.614 0.021
2203.72  588.46 . . . .
+        75 MET N 6 0.338 0.012   .     .   0.702 0.024 0.481 0.019
1742.14  209.39 . . . .
+        76 SER N 8 0.234 0.124   .     .   0.558 0.041 0.420 0.196
4730.12 1806.42 . . . .
+        78 THR N 6 0.591 0.023   .     .   0.674 0.024 0.876 0.026
3821.93 2436.56 . . . .
+        79 ILE N 7 0.543 0.079   .     .   0.756 0.023 0.719 0.086
1447.04  455.41 . . . .
+        80 HIS N 7 0.616 0.136   .     .   0.771 0.064 0.800 0.136
2118.46 1385.90 . . . .
+        81 TYR N 3 0.778 0.015   .     .    .     .     .     .
 .       .   . . . .
+        82 THR N 3 0.814 0.015   .     .    .     .     .     .
 .       .   . . . .
+        84 ARG N 3 0.862 0.025   .     .    .     .     .     .
 .       .   . . . .
+        85 ALA N 1 0.883 0.011   .     .    .     .     .     .
 .       .   . . . .
+        86 LYS N 7 0.335 0.227   .     .   0.704 0.066 0.476 0.282
6244.59 2226.06 . . . .
+        87 LYS N 1 0.885 0.018   .     .    .     .     .     .
 .       .   . . . .
+        88 VAL N 3 0.866 0.010   .     .    .     .     .     .
 .       .   . . . .
+        89 ILE N 1 0.891 0.009   .     .    .     .     .     .
 .       .   . . . .
+        90 GLU N 1 0.891 0.007   .     .    .     .     .     .
 .       .   . . . .
+        91 LEU N 1 0.884 0.013   .     .    .     .     .     .
 .       .   . . . .
+        92 SER N 4 0.881 0.015 24.67 13.66  .     .     .     .
 .       .   . . . .
+        93 MET N 1 0.882 0.009   .     .    .     .     .     .
 .       .   . . . .
+        94 ASP N 3 0.848 0.010   .     .    .     .     .     .
 .       .   . . . .
+        95 GLU N 3 0.831 0.013   .     .    .     .     .     .
 .       .   . . . .
+        96 ALA N 1 0.872 0.008   .     .    .     .     .     .
 .       .   . . . .
+        97 ARG N 3 0.849 0.012   .     .    .     .     .     .
 .       .   . . . .
+       100 GLY N 3 0.817 0.012   .     .    .     .     .     .
 .       .   . . . .
+       101 HIS N 4 0.781 0.011 15.80  6.15  .     .     .     .
 .       .   . . . .
+       102 SER N 3 0.743 0.044   .     .    .     .     .     .
 .       .   . . . .
+       103 TYR N 7 0.640 0.076   .     .   0.756 0.027 0.847 0.077
2423.54  767.23 . . . .
+       104 VAL N 4 0.800 0.017 18.48 12.66  .     .     .     .
 .       .   . . . .
+       105 GLY N 3 0.808 0.024   .     .    .     .     .     .
 .       .   . . . .
+       107 GLU N 3 0.815 0.013   .     .    .     .     .     .
 .       .   . . . .
+       108 HIS N 3 0.876 0.015   .     .    .     .     .     .
 .       .   . . . .
+       109 ILE N 3 0.841 0.014   .     .    .     .     .     .
 .       .   . . . .
+       110 LEU N 3 0.859 0.012   .     .    .     .     .     .
 .       .   . . . .
+       111 LEU N 3 0.845 0.020   .     .    .     .     .     .
 .       .   . . . .
+       112 GLY N 3 0.860 0.011   .     .    .     .     .     .
 .       .   . . . .
+       113 LEU N 3 0.860 0.017   .     .    .     .     .     .
 .       .   . . . .
+       116 GLU N 3 0.872 0.015   .     .    .     .     .     .
 .       .   . . . .
+       117 GLY N 3 0.830 0.011   .     .    .     .     .     .
 .       .   . . . .
+       119 GLY N 3 0.870 0.050   .     .    .     .     .     .
 .       .   . . . .
+       120 VAL N 3 0.830 0.023   .     .    .     .     .     .
 .       .   . . . .
+       121 ALA N 3 0.837 0.013   .     .    .     .     .     .
 .       .   . . . .
+       123 ARG N 3 0.828 0.011   .     .    .     .     .     .
 .       .   . . . .
+       126 ASN N 3 0.831 0.010   .     .    .     .     .     .
 .       .   . . . .
+       127 ASN N 3 0.813 0.010   .     .    .     .     .     .
 .       .   . . . .
+       128 LEU N 3 0.791 0.013   .     .    .     .     .     .
 .       .   . . . .
+       130 VAL N 3 0.814 0.009   .     .    .     .     .     .
 .       .   . . . .
+       131 SER N 7 0.487 0.149   .     .   0.654 0.084 0.745 0.184
2963.99 1765.98 . . . .
+       132 LEU N 1 0.868 0.009   .     .    .     .     .     .
 .       .   . . . .
+       133 ASN N 3 0.830 0.011   .     .    .     .     .     .
 .       .   . . . .
+       134 LYS N 1 0.864 0.013   .     .    .     .     .     .
 .       .   . . . .
+       136 ARG N 3 0.848 0.011   .     .    .     .     .     .
 .       .   . . . .
+       138 GLN N 3 0.861 0.012   .     .    .     .     .     .
 .       .   . . . .
+       139 VAL N 4 0.840 0.010 21.23 11.35  .     .     .     .
 .       .   . . . .
+       140 LEU N 3 0.838 0.013   .     .    .     .     .     .
 .       .   . . . .
+       142 LEU N 4 0.810 0.014 13.64  6.81  .     .     .     .
 .       .   . . . .
+       143 LEU N 4 0.751 0.011 27.27  5.72  .     .     .     .
 .       .   . . . .
+       145 SER N 6 0.103 0.026   .     .   0.483 0.006 0.213 0.053
6366.45  941.85 . . . .
+       146 ASN N 6 0.037 0.006   .     .   0.282 0.011 0.130 0.018
1532.60   97.50 . . . .
   stop_
Only in .: bmr16392.str
Only in .: bmr16925.str
Only in .: bmr16931.str
Only in .: bmr16933.str
Only in .: bmr17010.str
Only in .: bmr17012.str
Only in .: bmr17013.str
Only in .: bmr17041.str
Only in .: bmr17046.str
Only in .: bmr17047.str
Only in .: bmr17069.str
diff -ur ./bmr4096.str ../bmr2.1_files/bmr4096.str
--- ./bmr4096.str       2011-01-28 05:56:00.000000000 +0100
+++ ../bmr2.1_files/bmr4096.str 2011-02-03 13:22:27.000000000 +0100
@@ -1031,7 +1031,7 @@
      3JHNHA  60 ALA H  60 ALA HA 3.96 0.03
      3JHNHA  63 LEU H  63 LEU HA 3.13 0.08
      3JHNHA  64 ALA H  64 ALA HA 3.50 0.03
-      3JHNHA  65 ASN H  65 ASN HA 4.94 0.03
+      3JHNHA  65 GLN H  65 GLN HA 4.94 0.03
      3JHNHA  66 ILE H  66 ILE HA 4.18 0.05
      3JHNHA  67 GLY H  67 GLY HA 4.82 0.04
      3JHNHA  68 VAL H  68 VAL HA 4.36 0.03
@@ -1108,7 +1108,7 @@
      3JHNHA 143 SER H 143 SER HA 3.33 0.03
      3JHNHA 144 GLY H 144 GLY HA 4.40 0.06
      3JHNHA 145 LEU H 145 LEU HA 3.06 0.09
-      3JHNHA 146 ASN H 146 ASN HA 6.99 0.02
+      3JHNHA 146 GLN H 146 GLN HA 6.99 0.02
      3JHNHA 147 SER H 147 SER HA 5.56 0.02
   stop_
@@ -1222,7 +1222,7 @@
       62 VAL N 0.88 0.03
       63 LEU N 0.85 0.03
       64 ALA N 0.85 0.02
-       65 ASN N 0.85 0.02
+       65 GLN N 0.85 0.02
       66 ILE N 0.88 0.03
       67 GLY N 0.8  0.03
       68 VAL N 0.91 0.02
@@ -1302,7 +1302,7 @@
      143 SER N 0.86 0.02
      144 GLY N 0.91 0.03
      145 LEU N 0.88 0.04
-      146 ASN N 0.84 0.02
+      146 GLN N 0.84 0.02
      147 SER N 1    0.01
   stop_
@@ -1416,7 +1416,7 @@
       62 VAL N 13.3  0.25
       63 LEU N 15.64 0.29
       64 ALA N 16.38 0.22
-       65 ASN N 15.93 0.25
+       65 GLN N 15.93 0.25
       66 ILE N 14.28 0.29
       67 GLY N 15.87 0.3
       68 VAL N 16.72 0.25
@@ -1496,7 +1496,7 @@
      143 SER N 17.48 0.23
      144 GLY N 15.64 0.27
      145 LEU N 16.42 0.48
-      146 ASN N 15.59 0.24
+      146 GLN N 15.59 0.24
      147 SER N 12.32 0.08
   stop_
@@ -1605,7 +1605,7 @@
       62 VAL N 14.24 0.33
       63 LEU N 14.94 0.41
       64 ALA N 15.47 0.26
-       65 ASN N 15    0.32
+       65 GLN N 15    0.32
       66 ILE N 14.23 0.39
       67 GLY N 14.62 0.35
       68 VAL N 14.26 0.28
@@ -1684,7 +1684,7 @@
      143 SER N 14.75 0.28
      144 GLY N 14.06 0.34
      145 LEU N 15.19 0.51
-      146 ASN N 15.11 0.34
+      146 GLN N 15.11 0.34
      147 SER N 12.35 0.14
   stop_
@@ -1800,7 +1800,7 @@
       62 VAL N   0.85 .
       63 LEU N   0.86 .
       64 ALA N   0.86 .
-       65 ASN N   0.86 .
+       65 GLN N   0.86 .
       66 ILE N   0.85 .
       67 GLY N   0.88 .
       68 VAL N   0.85 .
@@ -1881,7 +1881,7 @@
      143 SER N   0.84 .
      144 GLY N   0.85 .
      145 LEU N   0.87 .
-      146 ASN N   0.83 .
+      146 GLN N   0.83 .
      147 SER N   0.72 .
   stop_
@@ -1981,7 +1981,7 @@
       62 VAL N 0.9138 0.0186   .       .      .      .     10.3361 S2
       63 LEU N 0.9735 0.0195   .       .      .      .      1.1268 S2
       64 ALA N 0.9355 0.0394   .       .     1.8352 0.9506  2.772  S2,Rex
-       65 ASN N 0.9732 0.017    .       .      .      .      4.3623 S2
+       65 GLN N 0.9732 0.017    .       .      .      .      4.3623 S2
       66 ILE N 0.9249 0.0197   .       .      .      .      2.8354 S2
       67 GLY N 0.9543 0.0187   .       .      .      .      4.6845 S2
       68 VAL N 0.9474 0.0158   .       .      .      .      1.5478 S2
@@ -2060,7 +2060,7 @@
      143 SER N 0.9746 0.0139   .       .      .      .      3.6387 S2
      144 GLY N 0.9384 0.0179   .       .      .      .      0.4807 S2
      145 LEU N 0.9867 0.0185   .       .      .      .      3.3007 S2
-      146 ASN N 0.9742 0.0187   .       .      .      .      5.23   S2
+      146 GLN N 0.9742 0.0187   .       .      .      .      5.23   S2
      147 SER N 0.8163 0.0094 23.7407  4.1317  .      .     17.4326 S2,te
   stop_
@@ -2173,7 +2173,7 @@
       62 VAL H 8.68E-07 .        .        1.63E-03
       63 LEU H .        .        1.00E-08 .
       64 ALA H 3.90E-07 .        .        3.19E-03
-       65 ASN H 3.90E-07 .        .        3.19E-03
+       65 GLN H 3.90E-07 .        .        3.19E-03
       66 ILE H 1.92E-06 .        .        7.71E-04
       67 GLY H .        .        1.00E-08 .
       68 VAL H 5.83E-06 .        .        1.88E-04
@@ -2240,7 +2240,7 @@
      143 SER H 2.00E-05 .        .        7.11E-07
      144 GLY H 4.69E-06 .        .        2.58E-04
      145 LEU H .        .        1.00E-08 .
-      146 ASN H 1.38E-03 .        .        4.02E-05
+      146 GLN H 1.38E-03 .        .        4.02E-05
      147 SER H 1.90E-02 .        .        9.51E-04
   stop_
@@ -2316,7 +2316,7 @@
       61 LYS H 3.87E-02 1.47E+04 .
       62 VAL H 1.15E-02 7.95E+05 .
       64 ALA H 2.63E-02 4.05E+06 .
-       65 ASN H 4.86E-02 7.48E+06 .
+       65 GLN H 4.86E-02 7.48E+06 .
       66 ILE H 1.29E-02 4.02E+05 .
       68 VAL H 1.29E-02 1.33E+05 .
       71 SER H 7.16E-02 1.38E+04 .
@@ -2359,7 +2359,7 @@
      140 ALA H 6.25E-02 4.10E+04 .
      143 SER H 5.83E-02 1.75E+05 .
      144 GLY H 1.56E-01 1.99E+06 .
-      146 ASN H 3.02E-02 1.32E+03 .
+      146 GLN H 3.02E-02 1.32E+03 .
      147 SER H 3.22E-03 1.02E+01 .
   stop_
diff -ur ./bmr4245.str ../bmr2.1_files/bmr4245.str
--- ./bmr4245.str       2011-01-28 05:56:31.000000000 +0100
+++ ../bmr2.1_files/bmr4245.str 2011-02-01 20:47:35.000000000 +0100
@@ -1324,7 +1324,7 @@
      _Order_parameter_value
      _Order_parameter_value_error
      _Tau_e_value
-      _Tau_e_value_error
+      _Tau_e_value_fit_error
      _Chemical_shift_anisotropy_value
      _Chemical_shift_anisotropy_value_error
      _Normalized_chi_squared_fit
diff -ur ./bmr4267.str ../bmr2.1_files/bmr4267.str
--- ./bmr4267.str       2011-01-28 05:56:57.000000000 +0100
+++ ../bmr2.1_files/bmr4267.str 2011-02-01 19:00:17.000000000 +0100
@@ -3105,8 +3105,8 @@
       99 LYS N   0.993 0.020
      100 SER N   1.018 0.027
      101 TYR N   1.047 0.023
-      102 GLY N   1.016 0.051
-      103 LEU N   1.013 0.020
+      103 GLY N   1.016 0.051
+      104 LEU N   1.013 0.020
      105 THR N   1.103 0.032
      106 SER N   1.043 0.025
      107 TYR N   1.059 0.031
@@ -4604,7 +4604,7 @@
      175 GLN  0.534 0.063
      176 CYS  0.703 0.145
      178 ASP  0.708 0.050
-       79 GLY -0.224 0.050
+      179 GLY -0.224 0.050
   stop_
diff -ur ./bmr4390.str ../bmr2.1_files/bmr4390.str
--- ./bmr4390.str       2011-02-01 21:01:34.000000000 +0100
+++ ../bmr2.1_files/bmr4390.str 2011-02-15 15:22:14.000000000 +0100
@@ -493,7 +493,7 @@
      _Residue_seq_code
      _Residue_label
      _Atom_name
-      _T2_relaxation_value
+      _T2_value
      _T2_value_error
       1  3 ALA N  1.922 0.013
@@ -757,78 +757,79 @@
   _Sample_conditions_label    $sample_conditions
   _Spectrometer_frequency_1H   500
   _Mol_system_component_name   eotaxin
-   _Tau_e_value_units           ns
+   _Tau_e_value_units           ps
   loop_
      _S2_parameters_ID
      _Residue_seq_code
      _Residue_label
-      _S2_value
-      _S2_value_fit_error
+      _Atom_name
      _S2f_value
      _S2f_value_fit_error
+      _S2_value
+      _S2_value_fit_error
      _Tau_e_value
      _Tau_e_value_fit_error
      _Rex_value
      _Rex_error
-       1  3 ALA  .     .    0.135 0.002   74.1   1.2 0.497 0.021
-       2  4 SER  .     .    0.178 0.002   95.4   1.7 0.501 0.026
-       3  5 VAL  .     .    0.286 0.002  101.7   2.1  .     .
-       4  7 THR  .     .    0.489 0.007  114.6   4.8 0.350 0.076
-       5  8 THR  .     .    0.593 0.016   90.7   7.6 3.974 0.341
-       6  9 CYS  .     .    0.648 0.012   78.0   6.2 0.542 0.118
-       7 12 ASN  .     .    0.625 0.012   43.9   5.3 4.233 0.380
-       8 13 LEU  .     .    0.691 0.018   29.6   5.8 1.767 0.196
-       9 14 ALA  .     .    0.724 0.016   40.8   6.9 0.669 0.172
-      10 16 ARG  .     .    0.674 0.008   75.4   6.5  .     .
-      11 17 LYS  .     .    0.732 0.008   63.5   6.9  .     .
-      12 18 ILE  .     .    0.778 0.022   63.2  12.2  .     .
-      13 20 LEU  .     .    0.806 0.008   44.8   9.8  .     .
-      14 21 GLN  .     .    0.779 0.009   53.8   8.7  .     .
-      15 22 ARG  .     .    0.775 0.007   43.8   8.6  .     .
-      16 23 LEU  .     .    0.749 0.012   31.4   7.1 0.515 0.116
-      17 24 GLU  .     .    0.782 0.010   45.4   8.9  .     .
-      18 25 SER  .     .    0.756 0.007   38.7   7.4  .     .
-      19 26 TYR  .     .    0.789 0.011   60.8   9.7  .     .
-      20 27 ARG 0.883 0.019 0.740 0.054 3184.5 820.1  .     .
-      21 28 ARG  .     .    0.746 0.012   50.2   7.5  .     .
-      22 30 THR  .     .    0.878 0.013  324.5 290.9  .     .
-      23 31 SER  .     .    0.676 0.027   57.2   8.9 4.385 0.587
-      24 32 GLY  .     .    0.725 0.025   34.1   7.7  .     .
-      25 33 LYS  .     .    0.714 0.015  100.5  10.7 2.277 0.184
-      26 36 GLN  .     .    0.689 0.012   50.4   6.0 2.441 0.137
-      27 37 LYS  .     .    0.673 0.024   44.9   7.0 6.430 0.381
-      28 38 ALA  .     .    0.569 0.010   90.0   5.2 2.745 0.206
-      29 39 VAL  .     .    0.774 0.011   26.2   8.1  .     .
-      30 40 ILE  .     .    0.846 0.010    0.0   0.0  .     .
-      31 41 PHE  .     .    0.750 0.012    0.0   0.0  .     .
-      32 42 LYS  .     .    0.783 0.009   37.1   8.7  .     .
-      33 43 THR  .     .    0.730 0.014   25.8   6.4 0.669 0.145
-      34 45 LEU  .     .    0.687 0.018   79.0   9.2 0.747 0.184
-      35 46 ALA  .     .    0.688 0.006   50.3   5.6  .     .
-      36 47 LYS  .     .    0.685 0.006   21.2   5.1  .     .
-      37 49 ILE  .     .    0.737 0.010   36.5   6.9  .     .
-      38 50 CYS  .     .    0.743 0.007   45.1   7.1  .     .
-      39 51 ALA  .     .    0.779 0.022   52.2  10.6 7.398 0.467
-      40 52 ASP  .     .    0.730 0.009   50.1   7.0  .     .
-      41 54 LYS  .     .    0.758 0.006   23.6   7.3  .     .
-      42 55 LYS  .     .    0.757 0.008   42.8   7.7  .     .
-      43 56 LYS  .     .    0.803 0.016   34.9  10.1  .     .
-      44 57 TRP  .     .    0.851 0.010  101.7  16.9  .     .
-      45 58 VAL  .     .    0.810 0.008   43.8  10.4  .     .
-      46 59 GLN  .     .    0.753 0.007   53.1   7.6  .     .
-      47 60 ASP  .     .    0.790 0.006   38.4   8.7  .     .
-      48 61 SER  .     .    0.724 0.011   40.7   6.4 0.383 0.114
-      49 62 MET  .     .    0.758 0.007   36.6   7.6  .     .
-      50 63 LYS  .     .    0.765 0.006   34.0   7.7  .     .
-      51 64 TYR  .     .    0.776 0.006   57.4   8.6  .     .
-      52 65 LEU  .     .    0.762 0.008   48.8   8.0  .     .
-      53 66 ASP  .     .    0.726 0.006   31.7   6.3  .     .
-      54 68 LYS 0.725 0.010 0.739 0.023 1045.5 130.8  .     .
-      55 69 SER  .     .    0.540 0.006   94.2   4.0  .     .
-      56 71 THR 0.622 0.006 0.204 0.007  811.1  16.9  .     .
-      57 73 LYS 0.602 0.008 0.144 0.009  686.4  16.1  .     .
+       1  3 ALA N  .     .    0.135 0.002   74.1   1.2 0.497 0.021
+       2  4 SER N  .     .    0.178 0.002   95.4   1.7 0.501 0.026
+       3  5 VAL N  .     .    0.286 0.002  101.7   2.1  .     .
+       4  7 THR N  .     .    0.489 0.007  114.6   4.8 0.350 0.076
+       5  8 THR N  .     .    0.593 0.016   90.7   7.6 3.974 0.341
+       6  9 CYS N  .     .    0.648 0.012   78.0   6.2 0.542 0.118
+       7 12 ASN N  .     .    0.625 0.012   43.9   5.3 4.233 0.380
+       8 13 LEU N  .     .    0.691 0.018   29.6   5.8 1.767 0.196
+       9 14 ALA N  .     .    0.724 0.016   40.8   6.9 0.669 0.172
+      10 16 ARG N  .     .    0.674 0.008   75.4   6.5  .     .
+      11 17 LYS N  .     .    0.732 0.008   63.5   6.9  .     .
+      12 18 ILE N  .     .    0.778 0.022   63.2  12.2  .     .
+      13 20 LEU N  .     .    0.806 0.008   44.8   9.8  .     .
+      14 21 GLN N  .     .    0.779 0.009   53.8   8.7  .     .
+      15 22 ARG N  .     .    0.775 0.007   43.8   8.6  .     .
+      16 23 LEU N  .     .    0.749 0.012   31.4   7.1 0.515 0.116
+      17 24 GLU N  .     .    0.782 0.010   45.4   8.9  .     .
+      18 25 SER N  .     .    0.756 0.007   38.7   7.4  .     .
+      19 26 TYR N  .     .    0.789 0.011   60.8   9.7  .     .
+      20 27 ARG N 0.883 0.019 0.740 0.054 3184.5 820.1  .     .
+      21 28 ARG N  .     .    0.746 0.012   50.2   7.5  .     .
+      22 30 THR N  .     .    0.878 0.013  324.5 290.9  .     .
+      23 31 SER N  .     .    0.676 0.027   57.2   8.9 4.385 0.587
+      24 32 GLY N  .     .    0.725 0.025   34.1   7.7  .     .
+      25 33 LYS N  .     .    0.714 0.015  100.5  10.7 2.277 0.184
+      26 36 GLN N  .     .    0.689 0.012   50.4   6.0 2.441 0.137
+      27 37 LYS N  .     .    0.673 0.024   44.9   7.0 6.430 0.381
+      28 38 ALA N  .     .    0.569 0.010   90.0   5.2 2.745 0.206
+      29 39 VAL N  .     .    0.774 0.011   26.2   8.1  .     .
+      30 40 ILE N  .     .    0.846 0.010    0.0   0.0  .     .
+      31 41 PHE N  .     .    0.750 0.012    0.0   0.0  .     .
+      32 42 LYS N  .     .    0.783 0.009   37.1   8.7  .     .
+      33 43 THR N  .     .    0.730 0.014   25.8   6.4 0.669 0.145
+      34 45 LEU N  .     .    0.687 0.018   79.0   9.2 0.747 0.184
+      35 46 ALA N  .     .    0.688 0.006   50.3   5.6  .     .
+      36 47 LYS N  .     .    0.685 0.006   21.2   5.1  .     .
+      37 49 ILE N  .     .    0.737 0.010   36.5   6.9  .     .
+      38 50 CYS N  .     .    0.743 0.007   45.1   7.1  .     .
+      39 51 ALA N  .     .    0.779 0.022   52.2  10.6 7.398 0.467
+      40 52 ASP N  .     .    0.730 0.009   50.1   7.0  .     .
+      41 54 LYS N  .     .    0.758 0.006   23.6   7.3  .     .
+      42 55 LYS N  .     .    0.757 0.008   42.8   7.7  .     .
+      43 56 LYS N  .     .    0.803 0.016   34.9  10.1  .     .
+      44 57 TRP N  .     .    0.851 0.010  101.7  16.9  .     .
+      45 58 VAL N  .     .    0.810 0.008   43.8  10.4  .     .
+      46 59 GLN N  .     .    0.753 0.007   53.1   7.6  .     .
+      47 60 ASP N  .     .    0.790 0.006   38.4   8.7  .     .
+      48 61 SER N  .     .    0.724 0.011   40.7   6.4 0.383 0.114
+      49 62 MET N  .     .    0.758 0.007   36.6   7.6  .     .
+      50 63 LYS N  .     .    0.765 0.006   34.0   7.7  .     .
+      51 64 TYR N  .     .    0.776 0.006   57.4   8.6  .     .
+      52 65 LEU N  .     .    0.762 0.008   48.8   8.0  .     .
+      53 66 ASP N  .     .    0.726 0.006   31.7   6.3  .     .
+      54 68 LYS N 0.725 0.010 0.739 0.023 1045.5 130.8  .     .
+      55 69 SER N  .     .    0.540 0.006   94.2   4.0  .     .
+      56 71 THR N 0.622 0.006 0.204 0.007  811.1  16.9  .     .
+      57 73 LYS N 0.602 0.008 0.144 0.009  686.4  16.1  .     .
   stop_
diff -ur ./bmr5154.str ../bmr2.1_files/bmr5154.str
--- ./bmr5154.str       2011-01-28 05:59:44.000000000 +0100
+++ ../bmr2.1_files/bmr5154.str 2011-02-15 19:34:50.000000000 +0100
@@ -532,7 +532,7 @@
   _Sample_conditions_label    $condition_1
   _Spectrometer_frequency_1H   500
   _T1_coherence_type           Nz
-   _T1_value_units              s-1
+   _T1_value_units              s
   _Mol_system_component_name  "N-TIMP-1, inhibitor"
   loop_
@@ -664,7 +664,7 @@
   _Sample_conditions_label    $condition_1
   _Spectrometer_frequency_1H   500
   _T2_coherence_type           Nx
-   _T2_value_units              s-1
+   _T2_value_units              s
   _Mol_system_component_name  "N-TIMP-1, inhibitor"
   loop_
diff -ur ./bmr5548.str ../bmr2.1_files/bmr5548.str
--- ./bmr5548.str       2011-01-28 06:01:18.000000000 +0100
+++ ../bmr2.1_files/bmr5548.str 2011-01-31 16:48:00.000000000 +0100
@@ -1405,11 +1405,11 @@
      _Tau_e_value_fit_error
       4 GLU     N . 0.08 0.01  595.9   37.04
-       6 ASP     N . 0.12 0.01  864.25  56.54
+       6 GLU     N . 0.12 0.01  864.25  56.54
       7 TYR     N . 0.11 0.02  849.24  55.81
       9 GLY     N . 0.12 0.02  939.6   67.63
      10 ASP     N . 0.2  0.02  920.89  75.43
-      11 ARG     N . 0.21 0.03 1050.46  98.67
+      11 ASN     N . 0.21 0.03 1050.46  98.67
      12 ALA     N . 0.21 0.02 1088.9  101.6
      13 THR     N . 0.35 0.02 1162.35 150.12
      15 GLU     N . 0.58 0.03  992.57 218.99
@@ -1470,7 +1470,7 @@
       6 GLU     N . 0.72 0.02  63.39  14.12
       7 TYR     N . 0.86 0.01    .      .
      10 ASP     N . 0.76 0.01    .      .
-      11 ARG     N . 0.76 0.01    .      .
+      11 ASN     N . 0.76 0.01    .      .
      12 ALA     N . 0.77 0.01    .      .
      13 THR     N . 0.84 0.02    .      .
      15 GLU     N . 0.78 0.02    .      .
diff -ur ./bmr5808.str ../bmr2.1_files/bmr5808.str
--- ./bmr5808.str       2011-01-28 06:02:30.000000000 +0100
+++ ../bmr2.1_files/bmr5808.str 2011-02-15 18:58:58.000000000 +0100
@@ -1460,7 +1460,7 @@
   _Sample_conditions_label    $Ex-cond_1
   _Spectrometer_frequency_1H   600
   _T1_coherence_type           Nz
-   _T1_value_units              ms
+   _T1_value_units              s
   _Mol_system_component_name  "PAH2 domain of mSin3B"
   loop_
@@ -1792,7 +1792,7 @@
      _Residue_label
      _Atom_name
      _S2_value
-      _S2_value_error
+      _S2_value_fit_error
       1   1 GLU N 0.136 0.025
       2   2 SER N 0.212 0.020
diff -ur ./bmr5841.str ../bmr2.1_files/bmr5841.str
--- ./bmr5841.str       2011-01-28 06:02:33.000000000 +0100
+++ ../bmr2.1_files/bmr5841.str 2011-02-01 21:12:30.000000000 +0100
@@ -1340,7 +1340,7 @@
      _Residue_label
      _Atom_name
      _S2_value
-      _S2_error
+      _S2_value_fit_error
      _Rex_value
      _Rex_error
      _Tau_e_value
diff -ur ./bmr5991.str ../bmr2.1_files/bmr5991.str
--- ./bmr5991.str       2011-02-01 21:01:33.000000000 +0100
+++ ../bmr2.1_files/bmr5991.str 2011-02-15 19:13:23.000000000 +0100
@@ -2424,7 +2424,7 @@
   _Sample_conditions_label    $Condition_1
   _Spectrometer_frequency_1H   500
   _T1_coherence_type           Nz
-   _T1_value_units              ms
+   _T1_value_units              s
   _Mol_system_component_name  "Ets-1 DN301 monomer"
   loop_
@@ -2579,7 +2579,7 @@
   _Sample_conditions_label    $Condition_1
   _Spectrometer_frequency_1H   500
   _T2_coherence_type           Ny
-   _T2_value_units              ms
+   _T2_value_units              s
   _Mol_system_component_name  "Ets-1 DN301 monomer"
   loop_
@@ -2889,7 +2889,7 @@
   _Sample_conditions_label    $Condition_1
   _Mol_system_component_name  "Ets-1 DN301 monomer"
-   _Tau_e_value_units           ps
+   _Tau_e_value_units           ns
   loop_
      _Residue_seq_code
diff -ur ./bmr6243.str ../bmr2.1_files/bmr6243.str
--- ./bmr6243.str       2011-01-28 06:05:35.000000000 +0100
+++ ../bmr2.1_files/bmr6243.str 2011-01-31 15:54:03.000000000 +0100
@@ -3533,7 +3533,7 @@
      _Residue_label
      _Atom_name
      _S2_value
-      _S2_value_error
+      _S2_value_fit_error
        1   2 GLU N 0.3941 0.0156
        2   3 CYS N 0.7177 0.0121
@@ -3677,7 +3677,7 @@
      _Residue_label
      _Atom_name
      _S2_value
-      _S2_value_error
+      _S2_value_fit_error
        1   2 GLU N 0.3692 0.0312
        2   4 SER N 0.8487 0.0085
diff -ur ./bmr6470.str ../bmr2.1_files/bmr6470.str
--- ./bmr6470.str       2011-01-28 06:06:43.000000000 +0100
+++ ../bmr2.1_files/bmr6470.str 2011-02-15 19:59:15.000000000 +0100
@@ -570,8 +570,8 @@
   _Sample_conditions_label    $condition_1
   _Spectrometer_frequency_1H   600
-   _T1_coherence_type           Nz
-   _T1_value_units              s
+   _T2_coherence_type           Nz
+   _T2_value_units              s
   _Mol_system_component_name   Ubiquitin
   loop_
@@ -669,8 +669,8 @@
   _Sample_conditions_label    $condition_1
   _Spectrometer_frequency_1H   600
-   _T1_coherence_type           Nz
-   _T1_value_units              s
+   _T2_coherence_type           Nz
+   _T2_value_units              s
   _Mol_system_component_name   Ubiquitin
   loop_
@@ -969,6 +969,7 @@
   stop_
   _Sample_conditions_label    $condition_1
+   _Tau_e_value_units           ps
   _Mol_system_component_name   Ubiquitin
   loop_
diff -ur ./bmr6474.str ../bmr2.1_files/bmr6474.str
--- ./bmr6474.str       2011-01-28 06:06:43.000000000 +0100
+++ ../bmr2.1_files/bmr6474.str 2011-02-01 21:17:38.000000000 +0100
@@ -1016,8 +1016,8 @@
       23 ALA N 0.0484         0.0015
       24 VAL N 0.0547         0.000478
       25 ASN N 0.0612         0.0024
-       26 SER N 0.0519 0.0006.99
-       27 THR N 0.0559 0.0007.42
+       26 SER N 0.0519 0.000699
+       27 THR N 0.0559 0.000742
       28 SER N 0.0613         0.000281
       29 SER N 0.0591         0.000163
       31 LYS N 0.0561         0.000418
@@ -1261,7 +1261,7 @@
      _Residue_label
      _Atom_name
      _S2_value
-      _S2_error
+      _S2_value_fit_error
      _Rex_value
      _Rex_error
      _Tau_e_value
diff -ur ./bmr6577.str ../bmr2.1_files/bmr6577.str
--- ./bmr6577.str       2011-01-28 06:07:14.000000000 +0100
+++ ../bmr2.1_files/bmr6577.str 2011-02-15 19:36:17.000000000 +0100
@@ -2062,7 +2062,7 @@
   _Sample_conditions_label    $conditions_1
   _Spectrometer_frequency_1H   600.13
   _T2_coherence_type           Nx
-   _T2_value_units              s
+   _T2_value_units              s-1
   _Mol_system_component_name   IF2-C1_polypeptide
   loop_
@@ -2277,7 +2277,7 @@
      _Residue_label
      _Atom_name
      _S2_value
-      _S2_value_error
+      _S2_value_fit_error
        7 THR N 0.086 0.010
       10 SER N 0.106 0.013
Only in .: bmr6838.str
Only in .: changes.sh
Only in .: diff
Eldon Ulrich
2011-03-03 18:30:02 UTC
Permalink
Hi,

I have begun to edit the entries according to the changes in the diffs.
This is a focus for this and next week. Hopefully the edited files will
all be released by sometime next week. I will let you know.

Thanks,
Eldon
Edward d'Auvergne
2011-03-04 14:58:35 UTC
Permalink
Great! I would be perfect if we had all the entries updated by the
time the relax-BMRB integration paper is ready. One thing I've
recently thought about which is important for the relaxation data
(just like the temperature control and calibration tags which were
added) is the recycle delay. This is another experimental detail
which is very good to know, so that the quality of the data can be
judged. Is there a tag or place for this already? Or could a new tag
for the heteronucl_NOE or auto_relaxation saveframes be created?

Cheers,

Edward
Hi,
I have begun to edit the entries according to the changes in the diffs. This
is a focus for this and next week. Hopefully the edited files will all be
released by sometime next week. I will let you know.
Thanks,
Eldon
Eldon Ulrich
2011-03-04 17:12:36 UTC
Permalink
Hi,

I am working through the 'little' issues so far. If there are entries
where I find we have data that was deposited but not incorporated into
the released file, these will take more time to update.

I will be writing an abstract for the ENC this weekend. Will you be at
the ENC? I would like to include something on the 'relax' project in the
abstract. What would you suggest? I could include a reference to the
paper as 'in preparation'.

Thanks,
Eldon
Post by Edward d'Auvergne
Great! I would be perfect if we had all the entries updated by the
time the relax-BMRB integration paper is ready. One thing I've
recently thought about which is important for the relaxation data
(just like the temperature control and calibration tags which were
added) is the recycle delay. This is another experimental detail
which is very good to know, so that the quality of the data can be
judged. Is there a tag or place for this already? Or could a new tag
for the heteronucl_NOE or auto_relaxation saveframes be created?
Cheers,
Edward
Hi,
I have begun to edit the entries according to the changes in the diffs. This
is a focus for this and next week. Hopefully the edited files will all be
released by sometime next week. I will let you know.
Thanks,
Eldon
Edward d'Auvergne
2011-03-14 10:44:04 UTC
Permalink
Hi,

Sorry, I think I forgot to respond to this mail. I am watching the
changes, though there is still a way to go. For the ENC, I will not
be going this year as I am starting a second postdoc. The paper is in
early preparation so 'in preparation' would be the best way to
describe it. For the relax version with BMRB support, this will be
the as of yet unreleased version 1.3.11. I have merged all of the
code into the main relax 1.3 line, and should release this soon (with
bmrblib and pystarlib).

Regards,

Edward
Hi,
I am working through the 'little' issues so far. If there are entries where
I find we have data that was deposited but not incorporated into the
released file, these will take more time to update.
I will be writing an abstract for the ENC this weekend. Will you be at the
ENC? I would like to include something on the 'relax' project in the
abstract. What would you suggest? I could include a reference to the paper
as 'in preparation'.
Thanks,
Eldon
Great!  I would be perfect if we had all the entries updated by the
time the relax-BMRB integration paper is ready.  One thing I've
recently thought about which is important for the relaxation data
(just like the temperature control and calibration tags which were
added) is the recycle delay.  This is another experimental detail
which is very good to know, so that the quality of the data can be
judged.  Is there a tag or place for this already?  Or could a new tag
for the heteronucl_NOE or auto_relaxation saveframes be created?
Cheers,
Edward
Hi,
I have begun to edit the entries according to the changes in the diffs. This
is a focus for this and next week. Hopefully the edited files will all be
released by sometime next week. I will let you know.
Thanks,
Eldon
Sébastien Morin
2011-03-05 08:02:29 UTC
Permalink
Hi,

Including information on the recycle delay would be quite valuable indeed.

Additionally, many other such tags might also be valuable such as for:
* the use of heat compensation (or is this included in the temperature
control tag ?)
* the number of different relaxation delays (including some information
on duplicates)
* the order with which the different relaxation delays were recorded
(and the use of interleaving)
* the number of samples used (if not a single one)

Maybe also there could be some automatic checkup by the BMRB upon data
deposition on the consistency of the R2 data, as judged by the ratio of
J(0) calculated for the different fields (Morin and Gagné, 2009, JBNMR,
45:361–372). Indeed,this can be used as a global consistency probe for
the complete dataset, potentially reporting on sample and/or temperature
issues between data from different magnetic fields. The mean value of
the J(0) ratio (+- StdDev) for different pairs of R2 data (from
different magnetic fields) could be included in a tag...

Best regards,


Séb :)
Post by Edward d'Auvergne
Great! I would be perfect if we had all the entries updated by the
time the relax-BMRB integration paper is ready. One thing I've
recently thought about which is important for the relaxation data
(just like the temperature control and calibration tags which were
added) is the recycle delay. This is another experimental detail
which is very good to know, so that the quality of the data can be
judged. Is there a tag or place for this already? Or could a new tag
for the heteronucl_NOE or auto_relaxation saveframes be created?
Cheers,
Edward
Hi,
I have begun to edit the entries according to the changes in the diffs. This
is a focus for this and next week. Hopefully the edited files will all be
released by sometime next week. I will let you know.
Thanks,
Eldon
_______________________________________________
relax (http://nmr-relax.com)
This is the relax-devel mailing list
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-devel
--
Sébastien Morin, Ph.D.
Postdoctoral fellow
S. Grzesiek NMR Laboratory
Biozentrum, Universität Basel
Basel, Switzerland
Eldon Ulrich
2011-03-06 18:55:25 UTC
Permalink
Hi,

The suggestion on how to validate relaxation data is extremely helpfu=
l.=20
We will look into this and try to implement it.

Adding tags to gather additional information about the experimental=
=20
details, etc. is not difficult to do. What is difficult is getting=
=20
people to provide the information. If it can be extracted by software=
=20
with little difficulty for the depositor, this would be the best way =
to=20
go. I will be updating the dictionary with the tags that were suggest=
ed=20
earlier and will try to implement those mentioned here. Not being an=
=20
expert in the intricacies of the relaxation data and experimental=
=20
details, suggestions for specific tag names along with definitions fo=
r=20
the tag values would be helpful.

Thank you very much for all the help and suggestions.
Eldon
Hi,
Including information on the recycle delay would be quite valuable =
indeed.
Additionally, many other such tags might also be valuable such as f=
* the use of heat compensation (or is this included in the temperat=
ure
control tag ?)
* the number of different relaxation delays (including some informa=
tion
on duplicates)
* the order with which the different relaxation delays were recorde=
d
(and the use of interleaving)
* the number of samples used (if not a single one)
Maybe also there could be some automatic checkup by the BMRB upon d=
ata
deposition on the consistency of the R2 data, as judged by the rati=
o of
J(0) calculated for the different fields (Morin and Gagn=E9, 2009, =
JBNMR,
45:361=96372). Indeed,this can be used as a global consistency prob=
e for
the complete dataset, potentially reporting on sample and/or temper=
ature
issues between data from different magnetic fields. The mean value =
of
the J(0) ratio (+- StdDev) for different pairs of R2 data (from
different magnetic fields) could be included in a tag...
Best regards,
S=E9b :)
Great! I would be perfect if we had all the entries updated by the
time the relax-BMRB integration paper is ready. One thing I've
recently thought about which is important for the relaxation data
(just like the temperature control and calibration tags which were
added) is the recycle delay. This is another experimental detail
which is very good to know, so that the quality of the data can be
judged. Is there a tag or place for this already? Or could a new t=
ag
for the heteronucl_NOE or auto_relaxation saveframes be created?
Cheers,
Edward
Hi,
I have begun to edit the entries according to the changes in the diffs. This
is a focus for this and next week. Hopefully the edited files wil=
l
all be
released by sometime next week. I will let you know.
Thanks,
Eldon
_______________________________________________
relax (http://nmr-relax.com)
This is the relax-devel mailing list
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-devel
Edward d'Auvergne
2011-03-08 12:16:44 UTC
Permalink
Hi,

Seb, we should discuss and make a list of the necessary tags. We can
have relax ask the user to input the required data, this will be the
easiest for the user and BMRB input. Adding new tags appears to be
quite a lot easier with the BMRB than modifying existing designs, but
we should be certain of these tags and design the list to be the
highest quality possible. So for example in your list:

* the use of heat compensation (or is this included in the temperature
control tag ?)

This is the _Auto_relaxation_list.Temp_control_method tag.

* the number of different relaxation delays (including some
information on duplicates)
* the order with which the different relaxation delays were recorded
(and the use of interleaving)

This is a good idea, but is hard to implement as a strict definition.
Maybe a single tag with free-formatted text could be used. For
example:

_Auto_relaxation.Delay_interleaving

where the free text could be something like "300, 20, 1000, 10, 1500,
200". Eldon, is there another way of storing this info?


* the number of samples used (if not a single one)

A single Auto_relaxation or Heteronuc_NOE saveframe should really come
from a single sample. If there are different samples for different
experiments, then _Auto_relaxation_list.Sample_condition_list_ID
should point to the different samples for each saveframe.

Regards,

Edward
Hi,
The suggestion on how to validate relaxation data is extremely helpful. We
will look into this and try to implement it.
Adding tags to gather additional information about the experimental details,
etc. is not difficult to do. What is difficult is getting people to provide
the information. If it can be extracted by software with little difficulty
for the depositor, this would be the best way to go. I will be updating the
dictionary with the tags that were suggested earlier and will try to
implement those mentioned here. Not being an expert in the intricacies of
the relaxation data and experimental details, suggestions for specific tag
names along with definitions for the tag values would be helpful.
Thank you very much for all the help and suggestions.
Eldon
Post by Sébastien Morin
Hi,
Including information on the recycle delay would be quite valuable indeed.
* the use of heat compensation (or is this included in the temperature
control tag ?)
* the number of different relaxation delays (including some information
on duplicates)
* the order with which the different relaxation delays were recorded
(and the use of interleaving)
* the number of samples used (if not a single one)
Maybe also there could be some automatic checkup by the BMRB upon data
deposition on the consistency of the R2 data, as judged by the ratio of
J(0) calculated for the different fields (Morin and Gagné, 2009, JBNMR,
45:361–372). Indeed,this can be used as a global consistency probe for
the complete dataset, potentially reporting on sample and/or temperature
issues between data from different magnetic fields. The mean value of
the J(0) ratio (+- StdDev) for different pairs of R2 data (from
different magnetic fields) could be included in a tag...
Best regards,
Séb :)
Great! I would be perfect if we had all the entries updated by the
time the relax-BMRB integration paper is ready. One thing I've
recently thought about which is important for the relaxation data
(just like the temperature control and calibration tags which were
added) is the recycle delay. This is another experimental detail
which is very good to know, so that the quality of the data can be
judged. Is there a tag or place for this already? Or could a new tag
for the heteronucl_NOE or auto_relaxation saveframes be created?
Cheers,
Edward
Hi,
I have begun to edit the entries according to the changes in the diffs. This
is a focus for this and next week. Hopefully the edited files will all be
released by sometime next week. I will let you know.
Thanks,
Eldon
_______________________________________________
relax (http://nmr-relax.com)
This is the relax-devel mailing list
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-devel
Sébastien Morin
2011-03-08 12:28:49 UTC
Permalink
Hi Ed,
Post by Edward d'Auvergne
Hi,
Seb, we should discuss and make a list of the necessary tags. We can
have relax ask the user to input the required data, this will be the
easiest for the user and BMRB input. Adding new tags appears to be
quite a lot easier with the BMRB than modifying existing designs, but
we should be certain of these tags and design the list to be the
highest quality possible.
How should we write this list ? By exchanging emails in a new thread ?
Or by svn ?
Post by Edward d'Auvergne
* the use of heat compensation (or is this included in the temperature
control tag ?)
This is the _Auto_relaxation_list.Temp_control_method tag.
Fine.
Post by Edward d'Auvergne
* the number of different relaxation delays (including some
information on duplicates)
* the order with which the different relaxation delays were recorded
(and the use of interleaving)
This is a good idea, but is hard to implement as a strict definition.
Maybe a single tag with free-formatted text could be used. For
_Auto_relaxation.Delay_interleaving
where the free text could be something like "300, 20, 1000, 10, 1500,
200". Eldon, is there another way of storing this info?
This is a good idea, although maybe free text could be replaced by,
first, a question on the number of delays, then tags for each delays
(where the total number would have been specified earlier). This would
avoid having different formatting in the free text list...
Post by Edward d'Auvergne
* the number of samples used (if not a single one)
A single Auto_relaxation or Heteronuc_NOE saveframe should really come
from a single sample. If there are different samples for different
experiments, then _Auto_relaxation_list.Sample_condition_list_ID
should point to the different samples for each saveframe.
Currently, the name of the sample used for a single experiment is shown.
Although, for model-free analysis results, it would be nice to have, in
addition to the list of samples (as it is currently), the number of
samples directly written. This would make it easier for quick lookup of
the data as you could search for the tag and know directly if the
analysis was made from data with one or multiple samples. It would help
judge consistency and inconsistency issues...

Cheers,


Séb :)
Post by Edward d'Auvergne
Regards,
Edward
Hi,
The suggestion on how to validate relaxation data is extremely helpful. We
will look into this and try to implement it.
Adding tags to gather additional information about the experimental details,
etc. is not difficult to do. What is difficult is getting people to provide
the information. If it can be extracted by software with little difficulty
for the depositor, this would be the best way to go. I will be updating the
dictionary with the tags that were suggested earlier and will try to
implement those mentioned here. Not being an expert in the intricacies of
the relaxation data and experimental details, suggestions for specific tag
names along with definitions for the tag values would be helpful.
Thank you very much for all the help and suggestions.
Eldon
Post by Sébastien Morin
Hi,
Including information on the recycle delay would be quite valuable indeed.
* the use of heat compensation (or is this included in the temperature
control tag ?)
* the number of different relaxation delays (including some information
on duplicates)
* the order with which the different relaxation delays were recorded
(and the use of interleaving)
* the number of samples used (if not a single one)
Maybe also there could be some automatic checkup by the BMRB upon data
deposition on the consistency of the R2 data, as judged by the ratio of
J(0) calculated for the different fields (Morin and Gagné, 2009, JBNMR,
45:361–372). Indeed,this can be used as a global consistency probe for
the complete dataset, potentially reporting on sample and/or temperature
issues between data from different magnetic fields. The mean value of
the J(0) ratio (+- StdDev) for different pairs of R2 data (from
different magnetic fields) could be included in a tag...
Best regards,
Séb :)
Great! I would be perfect if we had all the entries updated by the
time the relax-BMRB integration paper is ready. One thing I've
recently thought about which is important for the relaxation data
(just like the temperature control and calibration tags which were
added) is the recycle delay. This is another experimental detail
which is very good to know, so that the quality of the data can be
judged. Is there a tag or place for this already? Or could a new tag
for the heteronucl_NOE or auto_relaxation saveframes be created?
Cheers,
Edward
Hi,
I have begun to edit the entries according to the changes in the diffs. This
is a focus for this and next week. Hopefully the edited files will all be
released by sometime next week. I will let you know.
Thanks,
Eldon
_______________________________________________
relax (http://nmr-relax.com)
This is the relax-devel mailing list
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-devel
--
Sébastien Morin, Ph.D.
Postdoctoral fellow
S. Grzesiek NMR Laboratory
Biozentrum, Universität Basel
Basel, Switzerland
Edward d'Auvergne
2011-03-08 12:49:30 UTC
Permalink
Seb, we should discuss and make a list of the necessary tags.  We can
have relax ask the user to input the required data, this will be the
easiest for the user and BMRB input.  Adding new tags appears to be
quite a lot easier with the BMRB than modifying existing designs, but
we should be certain of these tags and design the list to be the
highest quality possible.
How should we write this list ? By exchanging emails in a new thread ? Or by
svn ?
It would be best by email, as Eldon will need to add the tags and his
input will be needed.
* the number of different relaxation delays (including some
information on duplicates)
* the order with which the different relaxation delays were recorded
(and the use of interleaving)
This is a good idea, but is hard to implement as a strict definition.
Maybe a single tag with free-formatted text could be used.  For
 _Auto_relaxation.Delay_interleaving
where the free text could be something like "300, 20, 1000, 10, 1500,
200".  Eldon, is there another way of storing this info?
This is a good idea, although maybe free text could be replaced by, first, a
question on the number of delays, then tags for each delays (where the total
number would have been specified earlier). This would avoid having different
formatting in the free text list...
We can do this on the relax-side with one or two user functions.
Adding the number is not necessary as we can easily count the elements
of a list. In relax I would have 2 structures, a dictionary for
storing the delay times per experiment, and a list storing the order.
This will probably require 2 user functions.

Storing this data in the BMRB is a different question. The tags are
fixed, so you can't have one tag per delay. It might be possible to
create a new looping tag category, but this is not the best way to
store an ordered list. Maybe Eldon knows a better way. We can always
dump the information into the _Auto_relaxation_list.Details tag if we
have no interest in using it for automatic parsing of the BMRB, but I
think to make this type of information parsable would be a good idea.
What do you think?
* the number of samples used (if not a single one)
A single Auto_relaxation or Heteronuc_NOE saveframe should really come
from a single sample.  If there are different samples for different
experiments, then _Auto_relaxation_list.Sample_condition_list_ID
should point to the different samples for each saveframe.
Currently, the name of the sample used for a single experiment is shown.
Although, for model-free analysis results, it would be nice to have, in
addition to the list of samples (as it is currently), the number of samples
directly written. This would make it easier for quick lookup of the data as
you could search for the tag and know directly if the analysis was made from
data with one or multiple samples. It would help judge consistency and
inconsistency issues...
This should be easy enough to see in the
_Order_parameter_experiment.Sample_ID tag. You just have to count the
number of different IDs. I think this information is already in the
model-free saveframes. I'm not sure how capable relax is of handling
this though.

Regards,

Edward
Sébastien Morin
2011-03-13 12:39:40 UTC
Permalink
Hi,

Another important item which came to my mind this morning concerns
recycle delays and saturation times in NOE experiments.

As most studies will use a fixed total delay for the reference and
saturated experiments (i.e. recycle delay of reference spectrum =
[recycle delay of saturated spectrum + saturation delay]), some will not...

This is best explained by citing [Morin (In press) A practical guide to
protein dynamics from 15N spin relaxation in solution. Prog. NMR Spec.
http://dx.doi.org/10.1016/j.pnmrs.2010.12.003]:

===========
[...] in order to measure reliable NOE data for very flexible residues
(or in the case of small proteins) at high magnetic fields, extended
recovery and saturation delays might be needed [L.E. Kay, D.A. Torchia,
A. Bax, Backbone dynamics of proteins as studied by 15N inverse detected
heteronuclear NMR spectroscopy: application to staphylococcal nuclease,
Biochemistry 28 (1989) 8972–8979. ; C. Renner, M. Schleicher, L.
Moroder, T.A. Holak, Practical aspects of the 2D 15N–[1H]–NOE
experiment, J. Biomol. NMR 23 (2002) 23–33. ; Q. Gong, R. Ishima,
15N–{1H} NOE experiment at high magnetic field strengths, J. Biomol. NMR
37 (2007) 147–157.].

Indeed, two different experiments are used for measuring the
steady-state NOE (with and without saturation). In these two different
experiments, the magnetisation does not behave identically. As a
consequence, the recovery time in the absence of saturation needs to be
longer, whereas for the experiment with saturation, the recovery delay
can be shorter since it is followed by the saturation delay [C. Renner,
M. Schleicher, L. Moroder, T.A. Holak, Practical aspects of the 2D
15N–[1H]–NOE experiment, J. Biomol. NMR 23 (2002) 23–33.]. If delays for
both recovery and saturation are too short, then the measured NOE will
be overestimated [C. Renner, M. Schleicher, L. Moroder, T.A. Holak,
Practical aspects of the 2D 15N–[1H]–NOE experiment, J. Biomol. NMR 23
(2002) 23–33.]. This problem is most important at high magnetic fields
since both 1H and 15N T1 increase with increasing magnetic field, hence
increasing the time needed for return of magnetisation parallel to the z
axis, especially for flexible segments. Renner et al. [C. Renner, M.
Schleicher, L. Moroder, T.A. Holak, Practical aspects of the 2D
15N–[1H]–NOE experiment, J. Biomol. NMR 23 (2002) 23–33.] proposed a
recovery delay of 10 s (or more) for the experiment without saturation
and of 1 s for the experiment with saturation, where a saturation delay
of 5 s should follow. Hence, when suspecting higher flexibility (either
by comparison with a similar protein, or by estimation of order
parameters from methods such as the contact model [F. Zhang, R.
Brüschweiler, Contact model for the prediction of NMR N–H order
parameters in globular proteins, J. Am. Chem. Soc. 124 (2002)
12654–12655.] or the random coil index [M.V. Berjanskii, D.S. Wishart, A
simple method to predict protein flexibility using secondary chemical
shifts, J. Am. Chem. Soc. 127 (2005) 14970–14971. ; M. Berjanskii, D.S.
Wishart, Nmr: prediction of protein flexibility, Nat. Protocols 1 (2006)
683–688. ; M.V. Berjanskii, D.S. Wishart, The RCI server: rapid and
accurate calculation of protein flexibility using chemical shifts,
Nucleic Acids Res. 35 (2007) W531– W537. ; M.V. Berjanskii, D.S.
Wishart, Application of the random coil index to studying protein
flexibility, J. Biomol. NMR 40 (2008) 31–48.]), special care should be
taken and the above guidelines followed for the recording of reliable
NOE data.
===========

Thus, the possibility for two different recycle delays should be taken
into account for NOE data entry. Of course, the saturation delay should
also be included in the deposited data.

Best regards,


Séb :)
Post by Edward d'Auvergne
Post by Edward d'Auvergne
Seb, we should discuss and make a list of the necessary tags. We can
have relax ask the user to input the required data, this will be the
easiest for the user and BMRB input. Adding new tags appears to be
quite a lot easier with the BMRB than modifying existing designs, but
we should be certain of these tags and design the list to be the
highest quality possible.
How should we write this list ? By exchanging emails in a new thread ? Or by
svn ?
It would be best by email, as Eldon will need to add the tags and his
input will be needed.
Post by Edward d'Auvergne
* the number of different relaxation delays (including some
information on duplicates)
* the order with which the different relaxation delays were recorded
(and the use of interleaving)
This is a good idea, but is hard to implement as a strict definition.
Maybe a single tag with free-formatted text could be used. For
_Auto_relaxation.Delay_interleaving
where the free text could be something like "300, 20, 1000, 10, 1500,
200". Eldon, is there another way of storing this info?
This is a good idea, although maybe free text could be replaced by, first, a
question on the number of delays, then tags for each delays (where the total
number would have been specified earlier). This would avoid having different
formatting in the free text list...
We can do this on the relax-side with one or two user functions.
Adding the number is not necessary as we can easily count the elements
of a list. In relax I would have 2 structures, a dictionary for
storing the delay times per experiment, and a list storing the order.
This will probably require 2 user functions.
Storing this data in the BMRB is a different question. The tags are
fixed, so you can't have one tag per delay. It might be possible to
create a new looping tag category, but this is not the best way to
store an ordered list. Maybe Eldon knows a better way. We can always
dump the information into the _Auto_relaxation_list.Details tag if we
have no interest in using it for automatic parsing of the BMRB, but I
think to make this type of information parsable would be a good idea.
What do you think?
Post by Edward d'Auvergne
* the number of samples used (if not a single one)
A single Auto_relaxation or Heteronuc_NOE saveframe should really come
from a single sample. If there are different samples for different
experiments, then _Auto_relaxation_list.Sample_condition_list_ID
should point to the different samples for each saveframe.
Currently, the name of the sample used for a single experiment is shown.
Although, for model-free analysis results, it would be nice to have, in
addition to the list of samples (as it is currently), the number of samples
directly written. This would make it easier for quick lookup of the data as
you could search for the tag and know directly if the analysis was made from
data with one or multiple samples. It would help judge consistency and
inconsistency issues...
This should be easy enough to see in the
_Order_parameter_experiment.Sample_ID tag. You just have to count the
number of different IDs. I think this information is already in the
model-free saveframes. I'm not sure how capable relax is of handling
this though.
Regards,
Edward
--
Sébastien Morin, Ph.D.
Postdoctoral fellow
S. Grzesiek NMR Laboratory
Biozentrum, Universität Basel
Basel, Switzerland
Edward d'Auvergne
2011-03-14 09:38:35 UTC
Permalink
Hi,

That sounds like a very bad idea - the sample heating per scan will be
different! People normally using single fid, not single scan
interleaving for the NOE, so this will most likely have a significant
impact on the NOE values. Is this used often? I would suggest that
the user could note this in the experimental details during
deposition. If all of this gets much more complicated, I will likely
not implement it just so I can finish the paper, but maybe consider it
for the future.

If you would like to have a go implementing the reading and writing of
this in both relax and bmrblib (https://gna.org/projects/bmrblib/),
please feel free. After designing the NMR-STAR tags, this will
require new user functions in the exp_info user function class, then
the bmrb.read() and bmrb.write() calls go through
specific_fns/model_free/bmrb.py (assuming a model-free analysis), then
this will call bmrb_read() and bmrb_write() functions in
generic_fns/exp_info.py. These last 2 functions interface with the
bmrblib for both reading and writing the data.

One idea would be to ask the user to supply the acqu*s files or the
procpar files. The relax would be able to extract tonnes of
experimental information from this and deposit it into the BMRB.
Though individual details like recycle delays might have to be
supplied manually via specific user functions.

Cheers,

Edward
Hi,
Another important item which came to my mind this morning concerns recycle
delays and saturation times in NOE experiments.
As most studies will use a fixed total delay for the reference and saturated
experiments (i.e. recycle delay of reference spectrum = [recycle delay of
saturated spectrum + saturation delay]), some will not...
This is best explained by citing [Morin (In press) A practical guide to
protein dynamics from 15N spin relaxation in solution. Prog. NMR Spec.
===========
[...] in order to measure reliable NOE data for very flexible residues (or
in the case of small proteins) at high magnetic fields, extended recovery
and saturation delays might be needed [L.E. Kay, D.A. Torchia, A. Bax,
Backbone dynamics of proteins as studied by 15N inverse detected
heteronuclear NMR spectroscopy: application to staphylococcal nuclease,
Biochemistry 28 (1989) 8972–8979. ; C. Renner, M. Schleicher, L. Moroder,
T.A. Holak, Practical aspects of the 2D 15N–[1H]–NOE experiment, J. Biomol.
NMR 23 (2002) 23–33. ; Q. Gong, R. Ishima, 15N–{1H} NOE experiment at high
magnetic field strengths, J. Biomol. NMR 37 (2007) 147–157.].
Indeed, two different experiments are used for measuring the steady-state
NOE (with and without saturation). In these two different experiments, the
magnetisation does not behave identically. As a consequence, the recovery
time in the absence of saturation needs to be longer, whereas for the
experiment with saturation, the recovery delay can be shorter since it is
followed by the saturation delay [C. Renner, M. Schleicher, L. Moroder, T.A.
Holak, Practical aspects of the 2D 15N–[1H]–NOE experiment, J. Biomol. NMR
23 (2002) 23–33.]. If delays for both recovery and saturation are too short,
then the measured NOE will be overestimated [C. Renner, M. Schleicher, L.
Moroder, T.A. Holak, Practical aspects of the 2D 15N–[1H]–NOE experiment, J.
Biomol. NMR 23 (2002) 23–33.]. This problem is most important at high
magnetic fields since both 1H and 15N T1 increase with increasing magnetic
field, hence increasing the time needed for return of magnetisation parallel
to the z axis, especially for flexible segments. Renner et al. [C. Renner,
M. Schleicher, L. Moroder, T.A. Holak, Practical aspects of the 2D
15N–[1H]–NOE experiment, J. Biomol. NMR 23 (2002) 23–33.] proposed a
recovery delay of 10 s (or more) for the experiment without saturation and
of 1 s for the experiment with saturation, where a saturation delay of 5 s
should follow. Hence, when suspecting higher flexibility (either by
comparison with a similar protein, or by estimation of order parameters from
methods such as the contact model [F. Zhang, R. Brüschweiler, Contact model
for the prediction of NMR N–H order parameters in globular proteins, J. Am.
Chem. Soc. 124 (2002) 12654–12655.] or the random coil index [M.V.
Berjanskii, D.S. Wishart, A simple method to predict protein flexibility
using secondary chemical shifts, J. Am. Chem. Soc. 127 (2005) 14970–14971. ;
M. Berjanskii, D.S. Wishart, Nmr: prediction of protein flexibility, Nat.
rapid and accurate calculation of protein flexibility using chemical shifts,
Nucleic Acids Res. 35 (2007) W531– W537. ; M.V. Berjanskii, D.S. Wishart,
Application of the random coil index to studying protein flexibility, J.
Biomol. NMR 40 (2008) 31–48.]), special care should be taken and the above
guidelines followed for the recording of reliable NOE data.
===========
Thus, the possibility for two different recycle delays should be taken into
account for NOE data entry. Of course, the saturation delay should also be
included in the deposited data.
Best regards,
Séb :)
Post by Edward d'Auvergne
Seb, we should discuss and make a list of the necessary tags.  We can
have relax ask the user to input the required data, this will be the
easiest for the user and BMRB input.  Adding new tags appears to be
quite a lot easier with the BMRB than modifying existing designs, but
we should be certain of these tags and design the list to be the
highest quality possible.
How should we write this list ? By exchanging emails in a new thread ? Or by
svn ?
It would be best by email, as Eldon will need to add the tags and his
input will be needed.
* the number of different relaxation delays (including some
information on duplicates)
* the order with which the different relaxation delays were recorded
(and the use of interleaving)
This is a good idea, but is hard to implement as a strict definition.
Maybe a single tag with free-formatted text could be used.  For
 _Auto_relaxation.Delay_interleaving
where the free text could be something like "300, 20, 1000, 10, 1500,
200".  Eldon, is there another way of storing this info?
This is a good idea, although maybe free text could be replaced by, first, a
question on the number of delays, then tags for each delays (where the total
number would have been specified earlier). This would avoid having different
formatting in the free text list...
We can do this on the relax-side with one or two user functions.
Adding the number is not necessary as we can easily count the elements
of a list.  In relax I would have 2 structures, a dictionary for
storing the delay times per experiment, and a list storing the order.
This will probably require 2 user functions.
Storing this data in the BMRB is a different question.  The tags are
fixed, so you can't have one tag per delay.  It might be possible to
create a new looping tag category, but this is not the best way to
store an ordered list.  Maybe Eldon knows a better way.  We can always
dump the information into the _Auto_relaxation_list.Details tag if we
have no interest in using it for automatic parsing of the BMRB, but I
think to make this type of information parsable would be a good idea.
What do you think?
* the number of samples used (if not a single one)
A single Auto_relaxation or Heteronuc_NOE saveframe should really come
from a single sample.  If there are different samples for different
experiments, then _Auto_relaxation_list.Sample_condition_list_ID
should point to the different samples for each saveframe.
Currently, the name of the sample used for a single experiment is shown.
Although, for model-free analysis results, it would be nice to have, in
addition to the list of samples (as it is currently), the number of samples
directly written. This would make it easier for quick lookup of the data as
you could search for the tag and know directly if the analysis was made from
data with one or multiple samples. It would help judge consistency and
inconsistency issues...
This should be easy enough to see in the
_Order_parameter_experiment.Sample_ID tag.  You just have to count the
number of different IDs.  I think this information is already in the
model-free saveframes.  I'm not sure how capable relax is of handling
this though.
Regards,
Edward
--
Sébastien Morin, Ph.D.
Postdoctoral fellow
S. Grzesiek NMR Laboratory
Biozentrum, Universität Basel
Basel, Switzerland
Eldon Ulrich
2011-02-17 18:57:39 UTC
Permalink
Hi,

I would very much enjoy your help in checking the updated BMRB
relaxation data entries. We are in the process of converting all BMRB
entries to NMR-STAR v3.1 files. To do this, we are converting older
files, generally IDs < 10000 to NMR-STAR v3.1 files and then doing any
additional editing that is required on the 3.1 files. With the
relaxation entries, we will need to do a lot of manual work to check to
see what the depositors actually uploaded and to make sure all of the
data gets put into the new entries, as well as all of the other issues
that you have uncovered. This work may take sometime, but we will be
starting shortly. I also will be adding the suggested tags to the
dictionary.

Thank you for all your work! I will begin compiling the changes that are
needed and distribute the work to our annotators. I will keep you posted
as the files are updated.

Cheers,
Eldon
Post by Edward d'Auvergne
Hi Eldon,
Here is the second message following on from
https://mail.gna.org/public/relax-devel/2011-02/msg00044.html. Below
is the diff for the v2.1 files. How will such entries be fixed? Do
they first have to be converted to the v3.x format in the database and
then fixed? Note that there are a number of fixes for the
heteronuclear T1, T2, and NOE saveframes in these diffs as well. For
example the units are plainly wrong in a number of entries, ie 'ms'
instead of 's', or 's-1' instead of 's'. If I can help in any way,
i.e. checking new entries, please say. The bmrblib library is very
powerful for reading and writing to the BMRB and is very easy to
extend to all past, present and future BMRB saveframes and tags
(http://gna.org/projects/bmrblib/).
Cheers,
Edward
P. S. I have only checked the BMRB entries with model-free data, but
there are many others with relaxation data that could also be checked.
Only in .: bmr15097.str
Only in .: bmr15144.str
Only in .: bmr15183.str
Only in .: bmr15184.str
Only in .: bmr15185.str
Only in .: bmr15186.str
Only in .: bmr15187.str
Only in .: bmr15188.str
Only in .: bmr15191.str
Only in .: bmr15230.str
Only in .: bmr15445.str
Only in .: bmr15451.str
Only in .: bmr15536.str
Only in .: bmr15562.str
diff -ur ./bmr15910.str ../bmr2.1_files/bmr15910.str
--- ./bmr15910.str 2011-01-28 07:51:08.000000000 +0100
+++ ../bmr2.1_files/bmr15910.str 2011-02-01 14:20:26.000000000 +0100
@@ -1706,124 +1706,124 @@
_S2N_value
_S2N_value_fit_error
- . MET N 5 0.218 0.016 . . 0.762 0.013 0.286 0.021
925.50 33.63 . . . .
- . GLY N 5 0.453 0.010 . . 0.779 0.008 0.582 0.015
1367.45 66.47 . . . .
- . ARG N 6 0.556 0.028 . . 0.752 0.017 0.740 0.029
8222.98 2489.86 . . . .
- . PHE N 4 0.739 0.011 22.80 5.12 . . . . .
. . . . .
- . THR N 3 0.808 0.011 . . . . . . .
. . . . .
- . GLU N 1 0.879 0.007 . . . . . . .
. . . . .
- . ARG N 3 0.869 0.013 . . . . . . .
. . . . .
- . ALA N 3 0.863 0.011 . . . . . . .
. . . . .
- . GLN N 3 0.848 0.014 . . . . . . .
. . . . .
- . LYS N 1 0.894 0.017 . . . . . . .
. . . . .
- . VAL N 3 0.858 0.012 . . . . . . .
. . . . .
- . LEU N 3 0.887 0.014 . . . . . . .
. . . . .
- . ALA N 1 0.878 0.008 . . . . . . .
. . . . .
- . LEU N 1 0.875 0.009 . . . . . . .
. . . . .
- . ALA N 1 0.879 0.005 . . . . . . .
. . . . .
- . GLN N 3 0.826 0.009 . . . . . . .
. . . . .
- . GLU N 1 0.876 0.009 . . . . . . .
. . . . .
- . GLU N 3 0.868 0.012 . . . . . . .
. . . . .
- . ALA N 3 0.848 0.008 . . . . . . .
. . . . .
- . LEU N 3 0.840 0.011 . . . . . . .
. . . . .
- . ARG N 3 0.872 0.009 . . . . . . .
. . . . .
- . LEU N 3 0.851 0.011 . . . . . . .
. . . . .
- . GLY N 3 0.823 0.010 . . . . . . .
. . . . .
- . HIS N 3 0.844 0.010 . . . . . . .
. . . . .
- . ASN N 2 0.826 0.014 24.99 12.31 . . . . .
. . . . .
- . ASN N 7 0.577 0.168 . . 0.730 0.073 0.789 0.196
2553.48 2011.96 . . . .
- . ILE N 3 0.782 0.013 . . . . . . .
. . . . .
- . GLY N 3 0.803 0.019 . . . . . . .
. . . . .
- . GLU N 3 0.832 0.012 . . . . . . .
. . . . .
- . HIS N 3 0.863 0.014 . . . . . . .
. . . . .
- . LEU N 3 0.848 0.013 . . . . . . .
. . . . .
- . LEU N 3 0.840 0.011 . . . . . . .
. . . . .
- . GLY N 3 0.850 0.010 . . . . . . .
. . . . .
- . LEU N 3 0.844 0.010 . . . . . . .
. . . . .
- . VAL N 3 0.836 0.012 . . . . . . .
. . . . .
- . ARG N 1 0.830 0.006 . . . . . . .
. . . . .
- . GLU N 3 0.827 0.010 . . . . . . .
. . . . .
- . GLY N 3 0.793 0.020 . . . . . . .
. . . . .
- . GLY N 3 0.853 0.025 . . . . . . .
. . . . .
- . ILE N 3 0.843 0.018 . . . . . . .
. . . . .
- . ALA N 3 0.854 0.012 . . . . . . .
. . . . .
- . ALA N 3 0.782 0.009 . . . . . . .
. . . . .
- . ALA N 3 0.833 0.010 . . . . . . .
. . . . .
- . ALA N 4 0.805 0.011 13.45 6.85 . . . . .
. . . . .
- . LEU N 4 0.768 0.013 10.06 6.12 . . . . .
. . . . .
- . GLY N 3 0.815 0.010 . . . . . . .
. . . . .
- . GLY N 4 0.523 0.007 32.28 1.74 . . . . .
. . . . .
- . SER N 4 0.804 0.009 19.67 7.16 . . . . .
. . . . .
- . GLU N 3 0.823 0.009 . . . . . . .
. . . . .
- . LYS N 1 0.821 0.009 . . . . . . .
. . . . .
- . ILE N 3 0.834 0.011 . . . . . . .
. . . . .
- . GLN N 3 0.855 0.011 . . . . . . .
. . . . .
- . GLU N 1 0.871 0.010 . . . . . . .
. . . . .
- . VAL N 3 0.842 0.010 . . . . . . .
. . . . .
- . GLU N 3 0.845 0.011 . . . . . . .
. . . . .
- . SER N 4 0.828 0.009 18.21 6.33 . . . . .
. . . . .
- . LEU N 3 0.818 0.011 . . . . . . .
. . . . .
- . ILE N 4 0.768 0.012 24.35 9.48 . . . . .
. . . . .
- . GLY N 5 0.698 0.015 . . 0.799 0.007 0.874 0.019
1137.56 184.49 . . . .
- . ARG N 8 0.469 0.103 . . 0.630 0.038 0.744 0.123
6335.33 2296.42 . . . .
- . GLY N 5 0.644 0.015 . . 0.791 0.008 0.814 0.015
624.91 102.95 . . . .
- . GLN N 6 0.415 0.013 . . 0.676 0.032 0.614 0.021
2203.72 588.46 . . . .
- . MET N 6 0.338 0.012 . . 0.702 0.024 0.481 0.019
1742.14 209.39 . . . .
- . SER N 8 0.234 0.124 . . 0.558 0.041 0.420 0.196
4730.12 1806.42 . . . .
- . THR N 6 0.591 0.023 . . 0.674 0.024 0.876 0.026
3821.93 2436.56 . . . .
- . ILE N 7 0.543 0.079 . . 0.756 0.023 0.719 0.086
1447.04 455.41 . . . .
- . HIS N 7 0.616 0.136 . . 0.771 0.064 0.800 0.136
2118.46 1385.90 . . . .
- . TYR N 3 0.778 0.015 . . . . . . .
. . . . .
- . THR N 3 0.814 0.015 . . . . . . .
. . . . .
- . ARG N 3 0.862 0.025 . . . . . . .
. . . . .
- . ALA N 1 0.883 0.011 . . . . . . .
. . . . .
- . LYS N 7 0.335 0.227 . . 0.704 0.066 0.476 0.282
6244.59 2226.06 . . . .
- . LYS N 1 0.885 0.018 . . . . . . .
. . . . .
- . VAL N 3 0.866 0.010 . . . . . . .
. . . . .
- . ILE N 1 0.891 0.009 . . . . . . .
. . . . .
- . GLU N 1 0.891 0.007 . . . . . . .
. . . . .
- . LEU N 1 0.884 0.013 . . . . . . .
. . . . .
- . SER N 4 0.881 0.015 24.67 13.66 . . . . .
. . . . .
- . MET N 1 0.882 0.009 . . . . . . .
. . . . .
- . ASP N 3 0.848 0.010 . . . . . . .
. . . . .
- . GLU N 3 0.831 0.013 . . . . . . .
. . . . .
- . ALA N 1 0.872 0.008 . . . . . . .
. . . . .
- . ARG N 3 0.849 0.012 . . . . . . .
. . . . .
- . GLY N 3 0.817 0.012 . . . . . . .
. . . . .
- . HIS N 4 0.781 0.011 15.80 6.15 . . . . .
. . . . .
- . SER N 3 0.743 0.044 . . . . . . .
. . . . .
- . TYR N 7 0.640 0.076 . . 0.756 0.027 0.847 0.077
2423.54 767.23 . . . .
- . VAL N 4 0.800 0.017 18.48 12.66 . . . . .
. . . . .
- . GLY N 3 0.808 0.024 . . . . . . .
. . . . .
- . GLU N 3 0.815 0.013 . . . . . . .
. . . . .
- . HIS N 3 0.876 0.015 . . . . . . .
. . . . .
- . ILE N 3 0.841 0.014 . . . . . . .
. . . . .
- . LEU N 3 0.859 0.012 . . . . . . .
. . . . .
- . LEU N 3 0.845 0.020 . . . . . . .
. . . . .
- . GLY N 3 0.860 0.011 . . . . . . .
. . . . .
- . LEU N 3 0.860 0.017 . . . . . . .
. . . . .
- . GLU N 3 0.872 0.015 . . . . . . .
. . . . .
- . GLY N 3 0.830 0.011 . . . . . . .
. . . . .
- . GLY N 3 0.870 0.050 . . . . . . .
. . . . .
- . VAL N 3 0.830 0.023 . . . . . . .
. . . . .
- . ALA N 3 0.837 0.013 . . . . . . .
. . . . .
- . ARG N 3 0.828 0.011 . . . . . . .
. . . . .
- . ASN N 3 0.831 0.010 . . . . . . .
. . . . .
- . ASN N 3 0.813 0.010 . . . . . . .
. . . . .
- . LEU N 3 0.791 0.013 . . . . . . .
. . . . .
- . VAL N 3 0.814 0.009 . . . . . . .
. . . . .
- . SER N 7 0.487 0.149 . . 0.654 0.084 0.745 0.184
2963.99 1765.98 . . . .
- . LEU N 1 0.868 0.009 . . . . . . .
. . . . .
- . ASN N 3 0.830 0.011 . . . . . . .
. . . . .
- . LYS N 1 0.864 0.013 . . . . . . .
. . . . .
- . ARG N 3 0.848 0.011 . . . . . . .
. . . . .
- . GLN N 3 0.861 0.012 . . . . . . .
. . . . .
- . VAL N 4 0.840 0.010 21.23 11.35 . . . . .
. . . . .
- . LEU N 3 0.838 0.013 . . . . . . .
. . . . .
- . LEU N 4 0.810 0.014 13.64 6.81 . . . . .
. . . . .
- . LEU N 4 0.751 0.011 27.27 5.72 . . . . .
. . . . .
- . SER N 6 0.103 0.026 . . 0.483 0.006 0.213 0.053
6366.45 941.85 . . . .
- . ASN N 6 0.037 0.006 . . 0.282 0.011 0.130 0.018
1532.60 97.50 . . . .
+ 3 MET N 5 0.218 0.016 . . 0.762 0.013 0.286 0.021
925.50 33.63 . . . .
+ 5 GLY N 5 0.453 0.010 . . 0.779 0.008 0.582 0.015
1367.45 66.47 . . . .
+ 6 ARG N 6 0.556 0.028 . . 0.752 0.017 0.740 0.029
8222.98 2489.86 . . . .
+ 7 PHE N 4 0.739 0.011 22.80 5.12 . . . .
. . . . . .
+ 8 THR N 3 0.808 0.011 . . . . . .
. . . . . .
+ 9 GLU N 1 0.879 0.007 . . . . . .
. . . . . .
+ 10 ARG N 3 0.869 0.013 . . . . . .
. . . . . .
+ 11 ALA N 3 0.863 0.011 . . . . . .
. . . . . .
+ 12 GLN N 3 0.848 0.014 . . . . . .
. . . . . .
+ 13 LYS N 1 0.894 0.017 . . . . . .
. . . . . .
+ 14 VAL N 3 0.858 0.012 . . . . . .
. . . . . .
+ 15 LEU N 3 0.887 0.014 . . . . . .
. . . . . .
+ 16 ALA N 1 0.878 0.008 . . . . . .
. . . . . .
+ 17 LEU N 1 0.875 0.009 . . . . . .
. . . . . .
+ 18 ALA N 1 0.879 0.005 . . . . . .
. . . . . .
+ 19 GLN N 3 0.826 0.009 . . . . . .
. . . . . .
+ 20 GLU N 1 0.876 0.009 . . . . . .
. . . . . .
+ 21 GLU N 3 0.868 0.012 . . . . . .
. . . . . .
+ 22 ALA N 3 0.848 0.008 . . . . . .
. . . . . .
+ 23 LEU N 3 0.840 0.011 . . . . . .
. . . . . .
+ 24 ARG N 3 0.872 0.009 . . . . . .
. . . . . .
+ 25 LEU N 3 0.851 0.011 . . . . . .
. . . . . .
+ 26 GLY N 3 0.823 0.010 . . . . . .
. . . . . .
+ 27 HIS N 3 0.844 0.010 . . . . . .
. . . . . .
+ 28 ASN N 2 0.826 0.014 24.99 12.31 . . . .
. . . . . .
+ 29 ASN N 7 0.577 0.168 . . 0.730 0.073 0.789 0.196
2553.48 2011.96 . . . .
+ 30 ILE N 3 0.782 0.013 . . . . . .
. . . . . .
+ 31 GLY N 3 0.803 0.019 . . . . . .
. . . . . .
+ 33 GLU N 3 0.832 0.012 . . . . . .
. . . . . .
+ 34 HIS N 3 0.863 0.014 . . . . . .
. . . . . .
+ 36 LEU N 3 0.848 0.013 . . . . . .
. . . . . .
+ 37 LEU N 3 0.840 0.011 . . . . . .
. . . . . .
+ 38 GLY N 3 0.850 0.010 . . . . . .
. . . . . .
+ 39 LEU N 3 0.844 0.010 . . . . . .
. . . . . .
+ 40 VAL N 3 0.836 0.012 . . . . . .
. . . . . .
+ 41 ARG N 1 0.830 0.006 . . . . . .
. . . . . .
+ 42 GLU N 3 0.827 0.010 . . . . . .
. . . . . .
+ 43 GLY N 3 0.793 0.020 . . . . . .
. . . . . .
+ 45 GLY N 3 0.853 0.025 . . . . . .
. . . . . .
+ 46 ILE N 3 0.843 0.018 . . . . . .
. . . . . .
+ 47 ALA N 3 0.854 0.012 . . . . . .
. . . . . .
+ 48 ALA N 3 0.782 0.009 . . . . . .
. . . . . .
+ 50 ALA N 3 0.833 0.010 . . . . . .
. . . . . .
+ 53 ALA N 4 0.805 0.011 13.45 6.85 . . . .
. . . . . .
+ 54 LEU N 4 0.768 0.013 10.06 6.12 . . . .
. . . . . .
+ 55 GLY N 3 0.815 0.010 . . . . . .
. . . . . .
+ 57 GLY N 4 0.523 0.007 32.28 1.74 . . . .
. . . . . .
+ 58 SER N 4 0.804 0.009 19.67 7.16 . . . .
. . . . . .
+ 59 GLU N 3 0.823 0.009 . . . . . .
. . . . . .
+ 60 LYS N 1 0.821 0.009 . . . . . .
. . . . . .
+ 61 ILE N 3 0.834 0.011 . . . . . .
. . . . . .
+ 62 GLN N 3 0.855 0.011 . . . . . .
. . . . . .
+ 64 GLU N 1 0.871 0.010 . . . . . .
. . . . . .
+ 65 VAL N 3 0.842 0.010 . . . . . .
. . . . . .
+ 66 GLU N 3 0.845 0.011 . . . . . .
. . . . . .
+ 67 SER N 4 0.828 0.009 18.21 6.33 . . . .
. . . . . .
+ 68 LEU N 3 0.818 0.011 . . . . . .
. . . . . .
+ 69 ILE N 4 0.768 0.012 24.35 9.48 . . . .
. . . . . .
+ 70 GLY N 5 0.698 0.015 . . 0.799 0.007 0.874 0.019
1137.56 184.49 . . . .
+ 71 ARG N 8 0.469 0.103 . . 0.630 0.038 0.744 0.123
6335.33 2296.42 . . . .
+ 72 GLY N 5 0.644 0.015 . . 0.791 0.008 0.814 0.015
624.91 102.95 . . . .
+ 73 GLN N 6 0.415 0.013 . . 0.676 0.032 0.614 0.021
2203.72 588.46 . . . .
+ 75 MET N 6 0.338 0.012 . . 0.702 0.024 0.481 0.019
1742.14 209.39 . . . .
+ 76 SER N 8 0.234 0.124 . . 0.558 0.041 0.420 0.196
4730.12 1806.42 . . . .
+ 78 THR N 6 0.591 0.023 . . 0.674 0.024 0.876 0.026
3821.93 2436.56 . . . .
+ 79 ILE N 7 0.543 0.079 . . 0.756 0.023 0.719 0.086
1447.04 455.41 . . . .
+ 80 HIS N 7 0.616 0.136 . . 0.771 0.064 0.800 0.136
2118.46 1385.90 . . . .
+ 81 TYR N 3 0.778 0.015 . . . . . .
. . . . . .
+ 82 THR N 3 0.814 0.015 . . . . . .
. . . . . .
+ 84 ARG N 3 0.862 0.025 . . . . . .
. . . . . .
+ 85 ALA N 1 0.883 0.011 . . . . . .
. . . . . .
+ 86 LYS N 7 0.335 0.227 . . 0.704 0.066 0.476 0.282
6244.59 2226.06 . . . .
+ 87 LYS N 1 0.885 0.018 . . . . . .
. . . . . .
+ 88 VAL N 3 0.866 0.010 . . . . . .
. . . . . .
+ 89 ILE N 1 0.891 0.009 . . . . . .
. . . . . .
+ 90 GLU N 1 0.891 0.007 . . . . . .
. . . . . .
+ 91 LEU N 1 0.884 0.013 . . . . . .
. . . . . .
+ 92 SER N 4 0.881 0.015 24.67 13.66 . . . .
. . . . . .
+ 93 MET N 1 0.882 0.009 . . . . . .
. . . . . .
+ 94 ASP N 3 0.848 0.010 . . . . . .
. . . . . .
+ 95 GLU N 3 0.831 0.013 . . . . . .
. . . . . .
+ 96 ALA N 1 0.872 0.008 . . . . . .
. . . . . .
+ 97 ARG N 3 0.849 0.012 . . . . . .
. . . . . .
+ 100 GLY N 3 0.817 0.012 . . . . . .
. . . . . .
+ 101 HIS N 4 0.781 0.011 15.80 6.15 . . . .
. . . . . .
+ 102 SER N 3 0.743 0.044 . . . . . .
. . . . . .
+ 103 TYR N 7 0.640 0.076 . . 0.756 0.027 0.847 0.077
2423.54 767.23 . . . .
+ 104 VAL N 4 0.800 0.017 18.48 12.66 . . . .
. . . . . .
+ 105 GLY N 3 0.808 0.024 . . . . . .
. . . . . .
+ 107 GLU N 3 0.815 0.013 . . . . . .
. . . . . .
+ 108 HIS N 3 0.876 0.015 . . . . . .
. . . . . .
+ 109 ILE N 3 0.841 0.014 . . . . . .
. . . . . .
+ 110 LEU N 3 0.859 0.012 . . . . . .
. . . . . .
+ 111 LEU N 3 0.845 0.020 . . . . . .
. . . . . .
+ 112 GLY N 3 0.860 0.011 . . . . . .
. . . . . .
+ 113 LEU N 3 0.860 0.017 . . . . . .
. . . . . .
+ 116 GLU N 3 0.872 0.015 . . . . . .
. . . . . .
+ 117 GLY N 3 0.830 0.011 . . . . . .
. . . . . .
+ 119 GLY N 3 0.870 0.050 . . . . . .
. . . . . .
+ 120 VAL N 3 0.830 0.023 . . . . . .
. . . . . .
+ 121 ALA N 3 0.837 0.013 . . . . . .
. . . . . .
+ 123 ARG N 3 0.828 0.011 . . . . . .
. . . . . .
+ 126 ASN N 3 0.831 0.010 . . . . . .
. . . . . .
+ 127 ASN N 3 0.813 0.010 . . . . . .
. . . . . .
+ 128 LEU N 3 0.791 0.013 . . . . . .
. . . . . .
+ 130 VAL N 3 0.814 0.009 . . . . . .
. . . . . .
+ 131 SER N 7 0.487 0.149 . . 0.654 0.084 0.745 0.184
2963.99 1765.98 . . . .
+ 132 LEU N 1 0.868 0.009 . . . . . .
. . . . . .
+ 133 ASN N 3 0.830 0.011 . . . . . .
. . . . . .
+ 134 LYS N 1 0.864 0.013 . . . . . .
. . . . . .
+ 136 ARG N 3 0.848 0.011 . . . . . .
. . . . . .
+ 138 GLN N 3 0.861 0.012 . . . . . .
. . . . . .
+ 139 VAL N 4 0.840 0.010 21.23 11.35 . . . .
. . . . . .
+ 140 LEU N 3 0.838 0.013 . . . . . .
. . . . . .
+ 142 LEU N 4 0.810 0.014 13.64 6.81 . . . .
. . . . . .
+ 143 LEU N 4 0.751 0.011 27.27 5.72 . . . .
. . . . . .
+ 145 SER N 6 0.103 0.026 . . 0.483 0.006 0.213 0.053
6366.45 941.85 . . . .
+ 146 ASN N 6 0.037 0.006 . . 0.282 0.011 0.130 0.018
1532.60 97.50 . . . .
stop_
Only in .: bmr16392.str
Only in .: bmr16925.str
Only in .: bmr16931.str
Only in .: bmr16933.str
Only in .: bmr17010.str
Only in .: bmr17012.str
Only in .: bmr17013.str
Only in .: bmr17041.str
Only in .: bmr17046.str
Only in .: bmr17047.str
Only in .: bmr17069.str
diff -ur ./bmr4096.str ../bmr2.1_files/bmr4096.str
--- ./bmr4096.str 2011-01-28 05:56:00.000000000 +0100
+++ ../bmr2.1_files/bmr4096.str 2011-02-03 13:22:27.000000000 +0100
@@ -1031,7 +1031,7 @@
3JHNHA 60 ALA H 60 ALA HA 3.96 0.03
3JHNHA 63 LEU H 63 LEU HA 3.13 0.08
3JHNHA 64 ALA H 64 ALA HA 3.50 0.03
- 3JHNHA 65 ASN H 65 ASN HA 4.94 0.03
+ 3JHNHA 65 GLN H 65 GLN HA 4.94 0.03
3JHNHA 66 ILE H 66 ILE HA 4.18 0.05
3JHNHA 67 GLY H 67 GLY HA 4.82 0.04
3JHNHA 68 VAL H 68 VAL HA 4.36 0.03
@@ -1108,7 +1108,7 @@
3JHNHA 143 SER H 143 SER HA 3.33 0.03
3JHNHA 144 GLY H 144 GLY HA 4.40 0.06
3JHNHA 145 LEU H 145 LEU HA 3.06 0.09
- 3JHNHA 146 ASN H 146 ASN HA 6.99 0.02
+ 3JHNHA 146 GLN H 146 GLN HA 6.99 0.02
3JHNHA 147 SER H 147 SER HA 5.56 0.02
stop_
@@ -1222,7 +1222,7 @@
62 VAL N 0.88 0.03
63 LEU N 0.85 0.03
64 ALA N 0.85 0.02
- 65 ASN N 0.85 0.02
+ 65 GLN N 0.85 0.02
66 ILE N 0.88 0.03
67 GLY N 0.8 0.03
68 VAL N 0.91 0.02
@@ -1302,7 +1302,7 @@
143 SER N 0.86 0.02
144 GLY N 0.91 0.03
145 LEU N 0.88 0.04
- 146 ASN N 0.84 0.02
+ 146 GLN N 0.84 0.02
147 SER N 1 0.01
stop_
@@ -1416,7 +1416,7 @@
62 VAL N 13.3 0.25
63 LEU N 15.64 0.29
64 ALA N 16.38 0.22
- 65 ASN N 15.93 0.25
+ 65 GLN N 15.93 0.25
66 ILE N 14.28 0.29
67 GLY N 15.87 0.3
68 VAL N 16.72 0.25
@@ -1496,7 +1496,7 @@
143 SER N 17.48 0.23
144 GLY N 15.64 0.27
145 LEU N 16.42 0.48
- 146 ASN N 15.59 0.24
+ 146 GLN N 15.59 0.24
147 SER N 12.32 0.08
stop_
@@ -1605,7 +1605,7 @@
62 VAL N 14.24 0.33
63 LEU N 14.94 0.41
64 ALA N 15.47 0.26
- 65 ASN N 15 0.32
+ 65 GLN N 15 0.32
66 ILE N 14.23 0.39
67 GLY N 14.62 0.35
68 VAL N 14.26 0.28
@@ -1684,7 +1684,7 @@
143 SER N 14.75 0.28
144 GLY N 14.06 0.34
145 LEU N 15.19 0.51
- 146 ASN N 15.11 0.34
+ 146 GLN N 15.11 0.34
147 SER N 12.35 0.14
stop_
@@ -1800,7 +1800,7 @@
62 VAL N 0.85 .
63 LEU N 0.86 .
64 ALA N 0.86 .
- 65 ASN N 0.86 .
+ 65 GLN N 0.86 .
66 ILE N 0.85 .
67 GLY N 0.88 .
68 VAL N 0.85 .
@@ -1881,7 +1881,7 @@
143 SER N 0.84 .
144 GLY N 0.85 .
145 LEU N 0.87 .
- 146 ASN N 0.83 .
+ 146 GLN N 0.83 .
147 SER N 0.72 .
stop_
@@ -1981,7 +1981,7 @@
62 VAL N 0.9138 0.0186 . . . . 10.3361 S2
63 LEU N 0.9735 0.0195 . . . . 1.1268 S2
64 ALA N 0.9355 0.0394 . . 1.8352 0.9506 2.772 S2,Rex
- 65 ASN N 0.9732 0.017 . . . . 4.3623 S2
+ 65 GLN N 0.9732 0.017 . . . . 4.3623 S2
66 ILE N 0.9249 0.0197 . . . . 2.8354 S2
67 GLY N 0.9543 0.0187 . . . . 4.6845 S2
68 VAL N 0.9474 0.0158 . . . . 1.5478 S2
@@ -2060,7 +2060,7 @@
143 SER N 0.9746 0.0139 . . . . 3.6387 S2
144 GLY N 0.9384 0.0179 . . . . 0.4807 S2
145 LEU N 0.9867 0.0185 . . . . 3.3007 S2
- 146 ASN N 0.9742 0.0187 . . . . 5.23 S2
+ 146 GLN N 0.9742 0.0187 . . . . 5.23 S2
147 SER N 0.8163 0.0094 23.7407 4.1317 . . 17.4326 S2,te
stop_
@@ -2173,7 +2173,7 @@
62 VAL H 8.68E-07 . . 1.63E-03
63 LEU H . . 1.00E-08 .
64 ALA H 3.90E-07 . . 3.19E-03
- 65 ASN H 3.90E-07 . . 3.19E-03
+ 65 GLN H 3.90E-07 . . 3.19E-03
66 ILE H 1.92E-06 . . 7.71E-04
67 GLY H . . 1.00E-08 .
68 VAL H 5.83E-06 . . 1.88E-04
@@ -2240,7 +2240,7 @@
143 SER H 2.00E-05 . . 7.11E-07
144 GLY H 4.69E-06 . . 2.58E-04
145 LEU H . . 1.00E-08 .
- 146 ASN H 1.38E-03 . . 4.02E-05
+ 146 GLN H 1.38E-03 . . 4.02E-05
147 SER H 1.90E-02 . . 9.51E-04
stop_
@@ -2316,7 +2316,7 @@
61 LYS H 3.87E-02 1.47E+04 .
62 VAL H 1.15E-02 7.95E+05 .
64 ALA H 2.63E-02 4.05E+06 .
- 65 ASN H 4.86E-02 7.48E+06 .
+ 65 GLN H 4.86E-02 7.48E+06 .
66 ILE H 1.29E-02 4.02E+05 .
68 VAL H 1.29E-02 1.33E+05 .
71 SER H 7.16E-02 1.38E+04 .
@@ -2359,7 +2359,7 @@
140 ALA H 6.25E-02 4.10E+04 .
143 SER H 5.83E-02 1.75E+05 .
144 GLY H 1.56E-01 1.99E+06 .
- 146 ASN H 3.02E-02 1.32E+03 .
+ 146 GLN H 3.02E-02 1.32E+03 .
147 SER H 3.22E-03 1.02E+01 .
stop_
diff -ur ./bmr4245.str ../bmr2.1_files/bmr4245.str
--- ./bmr4245.str 2011-01-28 05:56:31.000000000 +0100
+++ ../bmr2.1_files/bmr4245.str 2011-02-01 20:47:35.000000000 +0100
@@ -1324,7 +1324,7 @@
_Order_parameter_value
_Order_parameter_value_error
_Tau_e_value
- _Tau_e_value_error
+ _Tau_e_value_fit_error
_Chemical_shift_anisotropy_value
_Chemical_shift_anisotropy_value_error
_Normalized_chi_squared_fit
diff -ur ./bmr4267.str ../bmr2.1_files/bmr4267.str
--- ./bmr4267.str 2011-01-28 05:56:57.000000000 +0100
+++ ../bmr2.1_files/bmr4267.str 2011-02-01 19:00:17.000000000 +0100
@@ -3105,8 +3105,8 @@
99 LYS N 0.993 0.020
100 SER N 1.018 0.027
101 TYR N 1.047 0.023
- 102 GLY N 1.016 0.051
- 103 LEU N 1.013 0.020
+ 103 GLY N 1.016 0.051
+ 104 LEU N 1.013 0.020
105 THR N 1.103 0.032
106 SER N 1.043 0.025
107 TYR N 1.059 0.031
@@ -4604,7 +4604,7 @@
175 GLN 0.534 0.063
176 CYS 0.703 0.145
178 ASP 0.708 0.050
- 79 GLY -0.224 0.050
+ 179 GLY -0.224 0.050
stop_
diff -ur ./bmr4390.str ../bmr2.1_files/bmr4390.str
--- ./bmr4390.str 2011-02-01 21:01:34.000000000 +0100
+++ ../bmr2.1_files/bmr4390.str 2011-02-15 15:22:14.000000000 +0100
@@ -493,7 +493,7 @@
_Residue_seq_code
_Residue_label
_Atom_name
- _T2_relaxation_value
+ _T2_value
_T2_value_error
1 3 ALA N 1.922 0.013
@@ -757,78 +757,79 @@
_Sample_conditions_label $sample_conditions
_Spectrometer_frequency_1H 500
_Mol_system_component_name eotaxin
- _Tau_e_value_units ns
+ _Tau_e_value_units ps
loop_
_S2_parameters_ID
_Residue_seq_code
_Residue_label
- _S2_value
- _S2_value_fit_error
+ _Atom_name
_S2f_value
_S2f_value_fit_error
+ _S2_value
+ _S2_value_fit_error
_Tau_e_value
_Tau_e_value_fit_error
_Rex_value
_Rex_error
- 1 3 ALA . . 0.135 0.002 74.1 1.2 0.497 0.021
- 2 4 SER . . 0.178 0.002 95.4 1.7 0.501 0.026
- 3 5 VAL . . 0.286 0.002 101.7 2.1 . .
- 4 7 THR . . 0.489 0.007 114.6 4.8 0.350 0.076
- 5 8 THR . . 0.593 0.016 90.7 7.6 3.974 0.341
- 6 9 CYS . . 0.648 0.012 78.0 6.2 0.542 0.118
- 7 12 ASN . . 0.625 0.012 43.9 5.3 4.233 0.380
- 8 13 LEU . . 0.691 0.018 29.6 5.8 1.767 0.196
- 9 14 ALA . . 0.724 0.016 40.8 6.9 0.669 0.172
- 10 16 ARG . . 0.674 0.008 75.4 6.5 . .
- 11 17 LYS . . 0.732 0.008 63.5 6.9 . .
- 12 18 ILE . . 0.778 0.022 63.2 12.2 . .
- 13 20 LEU . . 0.806 0.008 44.8 9.8 . .
- 14 21 GLN . . 0.779 0.009 53.8 8.7 . .
- 15 22 ARG . . 0.775 0.007 43.8 8.6 . .
- 16 23 LEU . . 0.749 0.012 31.4 7.1 0.515 0.116
- 17 24 GLU . . 0.782 0.010 45.4 8.9 . .
- 18 25 SER . . 0.756 0.007 38.7 7.4 . .
- 19 26 TYR . . 0.789 0.011 60.8 9.7 . .
- 20 27 ARG 0.883 0.019 0.740 0.054 3184.5 820.1 . .
- 21 28 ARG . . 0.746 0.012 50.2 7.5 . .
- 22 30 THR . . 0.878 0.013 324.5 290.9 . .
- 23 31 SER . . 0.676 0.027 57.2 8.9 4.385 0.587
- 24 32 GLY . . 0.725 0.025 34.1 7.7 . .
- 25 33 LYS . . 0.714 0.015 100.5 10.7 2.277 0.184
- 26 36 GLN . . 0.689 0.012 50.4 6.0 2.441 0.137
- 27 37 LYS . . 0.673 0.024 44.9 7.0 6.430 0.381
- 28 38 ALA . . 0.569 0.010 90.0 5.2 2.745 0.206
- 29 39 VAL . . 0.774 0.011 26.2 8.1 . .
- 30 40 ILE . . 0.846 0.010 0.0 0.0 . .
- 31 41 PHE . . 0.750 0.012 0.0 0.0 . .
- 32 42 LYS . . 0.783 0.009 37.1 8.7 . .
- 33 43 THR . . 0.730 0.014 25.8 6.4 0.669 0.145
- 34 45 LEU . . 0.687 0.018 79.0 9.2 0.747 0.184
- 35 46 ALA . . 0.688 0.006 50.3 5.6 . .
- 36 47 LYS . . 0.685 0.006 21.2 5.1 . .
- 37 49 ILE . . 0.737 0.010 36.5 6.9 . .
- 38 50 CYS . . 0.743 0.007 45.1 7.1 . .
- 39 51 ALA . . 0.779 0.022 52.2 10.6 7.398 0.467
- 40 52 ASP . . 0.730 0.009 50.1 7.0 . .
- 41 54 LYS . . 0.758 0.006 23.6 7.3 . .
- 42 55 LYS . . 0.757 0.008 42.8 7.7 . .
- 43 56 LYS . . 0.803 0.016 34.9 10.1 . .
- 44 57 TRP . . 0.851 0.010 101.7 16.9 . .
- 45 58 VAL . . 0.810 0.008 43.8 10.4 . .
- 46 59 GLN . . 0.753 0.007 53.1 7.6 . .
- 47 60 ASP . . 0.790 0.006 38.4 8.7 . .
- 48 61 SER . . 0.724 0.011 40.7 6.4 0.383 0.114
- 49 62 MET . . 0.758 0.007 36.6 7.6 . .
- 50 63 LYS . . 0.765 0.006 34.0 7.7 . .
- 51 64 TYR . . 0.776 0.006 57.4 8.6 . .
- 52 65 LEU . . 0.762 0.008 48.8 8.0 . .
- 53 66 ASP . . 0.726 0.006 31.7 6.3 . .
- 54 68 LYS 0.725 0.010 0.739 0.023 1045.5 130.8 . .
- 55 69 SER . . 0.540 0.006 94.2 4.0 . .
- 56 71 THR 0.622 0.006 0.204 0.007 811.1 16.9 . .
- 57 73 LYS 0.602 0.008 0.144 0.009 686.4 16.1 . .
+ 1 3 ALA N . . 0.135 0.002 74.1 1.2 0.497 0.021
+ 2 4 SER N . . 0.178 0.002 95.4 1.7 0.501 0.026
+ 3 5 VAL N . . 0.286 0.002 101.7 2.1 . .
+ 4 7 THR N . . 0.489 0.007 114.6 4.8 0.350 0.076
+ 5 8 THR N . . 0.593 0.016 90.7 7.6 3.974 0.341
+ 6 9 CYS N . . 0.648 0.012 78.0 6.2 0.542 0.118
+ 7 12 ASN N . . 0.625 0.012 43.9 5.3 4.233 0.380
+ 8 13 LEU N . . 0.691 0.018 29.6 5.8 1.767 0.196
+ 9 14 ALA N . . 0.724 0.016 40.8 6.9 0.669 0.172
+ 10 16 ARG N . . 0.674 0.008 75.4 6.5 . .
+ 11 17 LYS N . . 0.732 0.008 63.5 6.9 . .
+ 12 18 ILE N . . 0.778 0.022 63.2 12.2 . .
+ 13 20 LEU N . . 0.806 0.008 44.8 9.8 . .
+ 14 21 GLN N . . 0.779 0.009 53.8 8.7 . .
+ 15 22 ARG N . . 0.775 0.007 43.8 8.6 . .
+ 16 23 LEU N . . 0.749 0.012 31.4 7.1 0.515 0.116
+ 17 24 GLU N . . 0.782 0.010 45.4 8.9 . .
+ 18 25 SER N . . 0.756 0.007 38.7 7.4 . .
+ 19 26 TYR N . . 0.789 0.011 60.8 9.7 . .
+ 20 27 ARG N 0.883 0.019 0.740 0.054 3184.5 820.1 . .
+ 21 28 ARG N . . 0.746 0.012 50.2 7.5 . .
+ 22 30 THR N . . 0.878 0.013 324.5 290.9 . .
+ 23 31 SER N . . 0.676 0.027 57.2 8.9 4.385 0.587
+ 24 32 GLY N . . 0.725 0.025 34.1 7.7 . .
+ 25 33 LYS N . . 0.714 0.015 100.5 10.7 2.277 0.184
+ 26 36 GLN N . . 0.689 0.012 50.4 6.0 2.441 0.137
+ 27 37 LYS N . . 0.673 0.024 44.9 7.0 6.430 0.381
+ 28 38 ALA N . . 0.569 0.010 90.0 5.2 2.745 0.206
+ 29 39 VAL N . . 0.774 0.011 26.2 8.1 . .
+ 30 40 ILE N . . 0.846 0.010 0.0 0.0 . .
+ 31 41 PHE N . . 0.750 0.012 0.0 0.0 . .
+ 32 42 LYS N . . 0.783 0.009 37.1 8.7 . .
+ 33 43 THR N . . 0.730 0.014 25.8 6.4 0.669 0.145
+ 34 45 LEU N . . 0.687 0.018 79.0 9.2 0.747 0.184
+ 35 46 ALA N . . 0.688 0.006 50.3 5.6 . .
+ 36 47 LYS N . . 0.685 0.006 21.2 5.1 . .
+ 37 49 ILE N . . 0.737 0.010 36.5 6.9 . .
+ 38 50 CYS N . . 0.743 0.007 45.1 7.1 . .
+ 39 51 ALA N . . 0.779 0.022 52.2 10.6 7.398 0.467
+ 40 52 ASP N . . 0.730 0.009 50.1 7.0 . .
+ 41 54 LYS N . . 0.758 0.006 23.6 7.3 . .
+ 42 55 LYS N . . 0.757 0.008 42.8 7.7 . .
+ 43 56 LYS N . . 0.803 0.016 34.9 10.1 . .
+ 44 57 TRP N . . 0.851 0.010 101.7 16.9 . .
+ 45 58 VAL N . . 0.810 0.008 43.8 10.4 . .
+ 46 59 GLN N . . 0.753 0.007 53.1 7.6 . .
+ 47 60 ASP N . . 0.790 0.006 38.4 8.7 . .
+ 48 61 SER N . . 0.724 0.011 40.7 6.4 0.383 0.114
+ 49 62 MET N . . 0.758 0.007 36.6 7.6 . .
+ 50 63 LYS N . . 0.765 0.006 34.0 7.7 . .
+ 51 64 TYR N . . 0.776 0.006 57.4 8.6 . .
+ 52 65 LEU N . . 0.762 0.008 48.8 8.0 . .
+ 53 66 ASP N . . 0.726 0.006 31.7 6.3 . .
+ 54 68 LYS N 0.725 0.010 0.739 0.023 1045.5 130.8 . .
+ 55 69 SER N . . 0.540 0.006 94.2 4.0 . .
+ 56 71 THR N 0.622 0.006 0.204 0.007 811.1 16.9 . .
+ 57 73 LYS N 0.602 0.008 0.144 0.009 686.4 16.1 . .
stop_
diff -ur ./bmr5154.str ../bmr2.1_files/bmr5154.str
--- ./bmr5154.str 2011-01-28 05:59:44.000000000 +0100
+++ ../bmr2.1_files/bmr5154.str 2011-02-15 19:34:50.000000000 +0100
@@ -532,7 +532,7 @@
_Sample_conditions_label $condition_1
_Spectrometer_frequency_1H 500
_T1_coherence_type Nz
- _T1_value_units s-1
+ _T1_value_units s
_Mol_system_component_name "N-TIMP-1, inhibitor"
loop_
@@ -664,7 +664,7 @@
_Sample_conditions_label $condition_1
_Spectrometer_frequency_1H 500
_T2_coherence_type Nx
- _T2_value_units s-1
+ _T2_value_units s
_Mol_system_component_name "N-TIMP-1, inhibitor"
loop_
diff -ur ./bmr5548.str ../bmr2.1_files/bmr5548.str
--- ./bmr5548.str 2011-01-28 06:01:18.000000000 +0100
+++ ../bmr2.1_files/bmr5548.str 2011-01-31 16:48:00.000000000 +0100
@@ -1405,11 +1405,11 @@
_Tau_e_value_fit_error
4 GLU N . 0.08 0.01 595.9 37.04
- 6 ASP N . 0.12 0.01 864.25 56.54
+ 6 GLU N . 0.12 0.01 864.25 56.54
7 TYR N . 0.11 0.02 849.24 55.81
9 GLY N . 0.12 0.02 939.6 67.63
10 ASP N . 0.2 0.02 920.89 75.43
- 11 ARG N . 0.21 0.03 1050.46 98.67
+ 11 ASN N . 0.21 0.03 1050.46 98.67
12 ALA N . 0.21 0.02 1088.9 101.6
13 THR N . 0.35 0.02 1162.35 150.12
15 GLU N . 0.58 0.03 992.57 218.99
@@ -1470,7 +1470,7 @@
6 GLU N . 0.72 0.02 63.39 14.12
7 TYR N . 0.86 0.01 . .
10 ASP N . 0.76 0.01 . .
- 11 ARG N . 0.76 0.01 . .
+ 11 ASN N . 0.76 0.01 . .
12 ALA N . 0.77 0.01 . .
13 THR N . 0.84 0.02 . .
15 GLU N . 0.78 0.02 . .
diff -ur ./bmr5808.str ../bmr2.1_files/bmr5808.str
--- ./bmr5808.str 2011-01-28 06:02:30.000000000 +0100
+++ ../bmr2.1_files/bmr5808.str 2011-02-15 18:58:58.000000000 +0100
@@ -1460,7 +1460,7 @@
_Sample_conditions_label $Ex-cond_1
_Spectrometer_frequency_1H 600
_T1_coherence_type Nz
- _T1_value_units ms
+ _T1_value_units s
_Mol_system_component_name "PAH2 domain of mSin3B"
loop_
@@ -1792,7 +1792,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_value_error
+ _S2_value_fit_error
1 1 GLU N 0.136 0.025
2 2 SER N 0.212 0.020
diff -ur ./bmr5841.str ../bmr2.1_files/bmr5841.str
--- ./bmr5841.str 2011-01-28 06:02:33.000000000 +0100
+++ ../bmr2.1_files/bmr5841.str 2011-02-01 21:12:30.000000000 +0100
@@ -1340,7 +1340,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_error
+ _S2_value_fit_error
_Rex_value
_Rex_error
_Tau_e_value
diff -ur ./bmr5991.str ../bmr2.1_files/bmr5991.str
--- ./bmr5991.str 2011-02-01 21:01:33.000000000 +0100
+++ ../bmr2.1_files/bmr5991.str 2011-02-15 19:13:23.000000000 +0100
@@ -2424,7 +2424,7 @@
_Sample_conditions_label $Condition_1
_Spectrometer_frequency_1H 500
_T1_coherence_type Nz
- _T1_value_units ms
+ _T1_value_units s
_Mol_system_component_name "Ets-1 DN301 monomer"
loop_
@@ -2579,7 +2579,7 @@
_Sample_conditions_label $Condition_1
_Spectrometer_frequency_1H 500
_T2_coherence_type Ny
- _T2_value_units ms
+ _T2_value_units s
_Mol_system_component_name "Ets-1 DN301 monomer"
loop_
@@ -2889,7 +2889,7 @@
_Sample_conditions_label $Condition_1
_Mol_system_component_name "Ets-1 DN301 monomer"
- _Tau_e_value_units ps
+ _Tau_e_value_units ns
loop_
_Residue_seq_code
diff -ur ./bmr6243.str ../bmr2.1_files/bmr6243.str
--- ./bmr6243.str 2011-01-28 06:05:35.000000000 +0100
+++ ../bmr2.1_files/bmr6243.str 2011-01-31 15:54:03.000000000 +0100
@@ -3533,7 +3533,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_value_error
+ _S2_value_fit_error
1 2 GLU N 0.3941 0.0156
2 3 CYS N 0.7177 0.0121
@@ -3677,7 +3677,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_value_error
+ _S2_value_fit_error
1 2 GLU N 0.3692 0.0312
2 4 SER N 0.8487 0.0085
diff -ur ./bmr6470.str ../bmr2.1_files/bmr6470.str
--- ./bmr6470.str 2011-01-28 06:06:43.000000000 +0100
+++ ../bmr2.1_files/bmr6470.str 2011-02-15 19:59:15.000000000 +0100
@@ -570,8 +570,8 @@
_Sample_conditions_label $condition_1
_Spectrometer_frequency_1H 600
- _T1_coherence_type Nz
- _T1_value_units s
+ _T2_coherence_type Nz
+ _T2_value_units s
_Mol_system_component_name Ubiquitin
loop_
@@ -669,8 +669,8 @@
_Sample_conditions_label $condition_1
_Spectrometer_frequency_1H 600
- _T1_coherence_type Nz
- _T1_value_units s
+ _T2_coherence_type Nz
+ _T2_value_units s
_Mol_system_component_name Ubiquitin
loop_
@@ -969,6 +969,7 @@
stop_
_Sample_conditions_label $condition_1
+ _Tau_e_value_units ps
_Mol_system_component_name Ubiquitin
loop_
diff -ur ./bmr6474.str ../bmr2.1_files/bmr6474.str
--- ./bmr6474.str 2011-01-28 06:06:43.000000000 +0100
+++ ../bmr2.1_files/bmr6474.str 2011-02-01 21:17:38.000000000 +0100
@@ -1016,8 +1016,8 @@
23 ALA N 0.0484 0.0015
24 VAL N 0.0547 0.000478
25 ASN N 0.0612 0.0024
- 26 SER N 0.0519 0.0006.99
- 27 THR N 0.0559 0.0007.42
+ 26 SER N 0.0519 0.000699
+ 27 THR N 0.0559 0.000742
28 SER N 0.0613 0.000281
29 SER N 0.0591 0.000163
31 LYS N 0.0561 0.000418
@@ -1261,7 +1261,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_error
+ _S2_value_fit_error
_Rex_value
_Rex_error
_Tau_e_value
diff -ur ./bmr6577.str ../bmr2.1_files/bmr6577.str
--- ./bmr6577.str 2011-01-28 06:07:14.000000000 +0100
+++ ../bmr2.1_files/bmr6577.str 2011-02-15 19:36:17.000000000 +0100
@@ -2062,7 +2062,7 @@
_Sample_conditions_label $conditions_1
_Spectrometer_frequency_1H 600.13
_T2_coherence_type Nx
- _T2_value_units s
+ _T2_value_units s-1
_Mol_system_component_name IF2-C1_polypeptide
loop_
@@ -2277,7 +2277,7 @@
_Residue_label
_Atom_name
_S2_value
- _S2_value_error
+ _S2_value_fit_error
7 THR N 0.086 0.010
10 SER N 0.106 0.013
Only in .: bmr6838.str
Only in .: changes.sh
Only in .: diff
Edward d'Auvergne
2011-02-18 09:53:16 UTC
Permalink
Hi,

I have this fully automated, as relax can now suck in all of the
model-free data from the BMRB, so it is easy to check. It would be
hugely beneficial for using the BMRB data if we can fix all these
little inconsistencies. It would be good to have them out of the way
by the time the paper is published in a few months so that people can
start to really play with the data in there. There will always be
problems, but if people are mining the data these will stand out like
a sore thumb. You will soon see the results of my data mining. There
are some nice patterns, but the general conclusion is that more data
is needed in the BMRB. And these patterns were only visible after
much manual fixing of BMRB entries.

Cheers,

Edward
Hi,
I would very much enjoy your help in checking the updated BMRB relaxation
data entries. We are in the process of converting all BMRB entries to
NMR-STAR v3.1 files. To do this, we are converting older files, generally
IDs < 10000 to NMR-STAR v3.1 files and then doing any additional editing
that is required on the 3.1 files. With the relaxation entries, we will need
to do a lot of manual work to check to see what the depositors actually
uploaded and to make sure all of the data gets put into the new entries, as
well as all of the other issues that you have uncovered. This work may take
sometime, but we will be starting shortly. I also will be adding the
suggested tags to the dictionary.
Thank you for all your work! I will begin compiling the changes that are
needed and distribute the work to our annotators. I will keep you posted as
the files are updated.
Cheers,
Eldon
Post by Edward d'Auvergne
Hi Eldon,
Here is the second message following on from
https://mail.gna.org/public/relax-devel/2011-02/msg00044.html.  Below
is the diff for the v2.1 files.  How will such entries be fixed?  Do
they first have to be converted to the v3.x format in the database and
then fixed?  Note that there are a number of fixes for the
heteronuclear T1, T2, and NOE saveframes in these diffs as well.  For
example the units are plainly wrong in a number of entries, ie 'ms'
instead of 's', or 's-1' instead of 's'.  If I can help in any way,
i.e. checking new entries, please say.  The bmrblib library is very
powerful for reading and writing to the BMRB and is very easy to
extend to all past, present and future BMRB saveframes and tags
(http://gna.org/projects/bmrblib/).
Cheers,
Edward
P. S.  I have only checked the BMRB entries with model-free data, but
there are many others with relaxation data that could also be checked.
Only in .: bmr15097.str
Only in .: bmr15144.str
Only in .: bmr15183.str
Only in .: bmr15184.str
Only in .: bmr15185.str
Only in .: bmr15186.str
Only in .: bmr15187.str
Only in .: bmr15188.str
Only in .: bmr15191.str
Only in .: bmr15230.str
Only in .: bmr15445.str
Only in .: bmr15451.str
Only in .: bmr15536.str
Only in .: bmr15562.str
diff -ur ./bmr15910.str ../bmr2.1_files/bmr15910.str
--- ./bmr15910.str      2011-01-28 07:51:08.000000000 +0100
+++ ../bmr2.1_files/bmr15910.str        2011-02-01 14:20:26.000000000
+0100
@@ -1706,124 +1706,124 @@
       _S2N_value
       _S2N_value_fit_error
-      . MET N 5 0.218 0.016   .     .   0.762 0.013 0.286 0.021
925.50   33.63 . . . .
-      . GLY N 5 0.453 0.010   .     .   0.779 0.008 0.582 0.015
1367.45   66.47 . . . .
-      . ARG N 6 0.556 0.028   .     .   0.752 0.017 0.740 0.029
8222.98 2489.86 . . . .
-      . PHE N 4 0.739 0.011 22.80  5.12  .     .     .     .        .
      .   . . . .
-      . THR N 3 0.808 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 1 0.879 0.007   .     .    .     .     .     .        .
      .   . . . .
-      . ARG N 3 0.869 0.013   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 3 0.863 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . GLN N 3 0.848 0.014   .     .    .     .     .     .        .
      .   . . . .
-      . LYS N 1 0.894 0.017   .     .    .     .     .     .        .
      .   . . . .
-      . VAL N 3 0.858 0.012   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.887 0.014   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 1 0.878 0.008   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 1 0.875 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 1 0.879 0.005   .     .    .     .     .     .        .
      .   . . . .
-      . GLN N 3 0.826 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 1 0.876 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 3 0.868 0.012   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 3 0.848 0.008   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.840 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . ARG N 3 0.872 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.851 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.823 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . HIS N 3 0.844 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . ASN N 2 0.826 0.014 24.99 12.31  .     .     .     .        .
      .   . . . .
-      . ASN N 7 0.577 0.168   .     .   0.730 0.073 0.789 0.196
2553.48 2011.96 . . . .
-      . ILE N 3 0.782 0.013   .     .    .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.803 0.019   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 3 0.832 0.012   .     .    .     .     .     .        .
      .   . . . .
-      . HIS N 3 0.863 0.014   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.848 0.013   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.840 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.850 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.844 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . VAL N 3 0.836 0.012   .     .    .     .     .     .        .
      .   . . . .
-      . ARG N 1 0.830 0.006   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 3 0.827 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.793 0.020   .     .    .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.853 0.025   .     .    .     .     .     .        .
      .   . . . .
-      . ILE N 3 0.843 0.018   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 3 0.854 0.012   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 3 0.782 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 3 0.833 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 4 0.805 0.011 13.45  6.85  .     .     .     .        .
      .   . . . .
-      . LEU N 4 0.768 0.013 10.06  6.12  .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.815 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . GLY N 4 0.523 0.007 32.28  1.74  .     .     .     .        .
      .   . . . .
-      . SER N 4 0.804 0.009 19.67  7.16  .     .     .     .        .
      .   . . . .
-      . GLU N 3 0.823 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . LYS N 1 0.821 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . ILE N 3 0.834 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . GLN N 3 0.855 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 1 0.871 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . VAL N 3 0.842 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 3 0.845 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . SER N 4 0.828 0.009 18.21  6.33  .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.818 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . ILE N 4 0.768 0.012 24.35  9.48  .     .     .     .        .
      .   . . . .
-      . GLY N 5 0.698 0.015   .     .   0.799 0.007 0.874 0.019
1137.56  184.49 . . . .
-      . ARG N 8 0.469 0.103   .     .   0.630 0.038 0.744 0.123
6335.33 2296.42 . . . .
-      . GLY N 5 0.644 0.015   .     .   0.791 0.008 0.814 0.015
624.91  102.95 . . . .
-      . GLN N 6 0.415 0.013   .     .   0.676 0.032 0.614 0.021
2203.72  588.46 . . . .
-      . MET N 6 0.338 0.012   .     .   0.702 0.024 0.481 0.019
1742.14  209.39 . . . .
-      . SER N 8 0.234 0.124   .     .   0.558 0.041 0.420 0.196
4730.12 1806.42 . . . .
-      . THR N 6 0.591 0.023   .     .   0.674 0.024 0.876 0.026
3821.93 2436.56 . . . .
-      . ILE N 7 0.543 0.079   .     .   0.756 0.023 0.719 0.086
1447.04  455.41 . . . .
-      . HIS N 7 0.616 0.136   .     .   0.771 0.064 0.800 0.136
2118.46 1385.90 . . . .
-      . TYR N 3 0.778 0.015   .     .    .     .     .     .        .
      .   . . . .
-      . THR N 3 0.814 0.015   .     .    .     .     .     .        .
      .   . . . .
-      . ARG N 3 0.862 0.025   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 1 0.883 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . LYS N 7 0.335 0.227   .     .   0.704 0.066 0.476 0.282
6244.59 2226.06 . . . .
-      . LYS N 1 0.885 0.018   .     .    .     .     .     .        .
      .   . . . .
-      . VAL N 3 0.866 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . ILE N 1 0.891 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 1 0.891 0.007   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 1 0.884 0.013   .     .    .     .     .     .        .
      .   . . . .
-      . SER N 4 0.881 0.015 24.67 13.66  .     .     .     .        .
      .   . . . .
-      . MET N 1 0.882 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . ASP N 3 0.848 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 3 0.831 0.013   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 1 0.872 0.008   .     .    .     .     .     .        .
      .   . . . .
-      . ARG N 3 0.849 0.012   .     .    .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.817 0.012   .     .    .     .     .     .        .
      .   . . . .
-      . HIS N 4 0.781 0.011 15.80  6.15  .     .     .     .        .
      .   . . . .
-      . SER N 3 0.743 0.044   .     .    .     .     .     .        .
      .   . . . .
-      . TYR N 7 0.640 0.076   .     .   0.756 0.027 0.847 0.077
2423.54  767.23 . . . .
-      . VAL N 4 0.800 0.017 18.48 12.66  .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.808 0.024   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 3 0.815 0.013   .     .    .     .     .     .        .
      .   . . . .
-      . HIS N 3 0.876 0.015   .     .    .     .     .     .        .
      .   . . . .
-      . ILE N 3 0.841 0.014   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.859 0.012   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.845 0.020   .     .    .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.860 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.860 0.017   .     .    .     .     .     .        .
      .   . . . .
-      . GLU N 3 0.872 0.015   .     .    .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.830 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . GLY N 3 0.870 0.050   .     .    .     .     .     .        .
      .   . . . .
-      . VAL N 3 0.830 0.023   .     .    .     .     .     .        .
      .   . . . .
-      . ALA N 3 0.837 0.013   .     .    .     .     .     .        .
      .   . . . .
-      . ARG N 3 0.828 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . ASN N 3 0.831 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . ASN N 3 0.813 0.010   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.791 0.013   .     .    .     .     .     .        .
      .   . . . .
-      . VAL N 3 0.814 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . SER N 7 0.487 0.149   .     .   0.654 0.084 0.745 0.184
2963.99 1765.98 . . . .
-      . LEU N 1 0.868 0.009   .     .    .     .     .     .        .
      .   . . . .
-      . ASN N 3 0.830 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . LYS N 1 0.864 0.013   .     .    .     .     .     .        .
      .   . . . .
-      . ARG N 3 0.848 0.011   .     .    .     .     .     .        .
      .   . . . .
-      . GLN N 3 0.861 0.012   .     .    .     .     .     .        .
      .   . . . .
-      . VAL N 4 0.840 0.010 21.23 11.35  .     .     .     .        .
      .   . . . .
-      . LEU N 3 0.838 0.013   .     .    .     .     .     .        .
      .   . . . .
-      . LEU N 4 0.810 0.014 13.64  6.81  .     .     .     .        .
      .   . . . .
-      . LEU N 4 0.751 0.011 27.27  5.72  .     .     .     .        .
      .   . . . .
-      . SER N 6 0.103 0.026   .     .   0.483 0.006 0.213 0.053
6366.45  941.85 . . . .
-      . ASN N 6 0.037 0.006   .     .   0.282 0.011 0.130 0.018
1532.60   97.50 . . . .
+         3 MET N 5 0.218 0.016   .     .   0.762 0.013 0.286 0.021
925.50   33.63 . . . .
+         5 GLY N 5 0.453 0.010   .     .   0.779 0.008 0.582 0.015
1367.45   66.47 . . . .
+         6 ARG N 6 0.556 0.028   .     .   0.752 0.017 0.740 0.029
8222.98 2489.86 . . . .
+         7 PHE N 4 0.739 0.011 22.80  5.12  .     .     .     .
 .       .   . . . .
+         8 THR N 3 0.808 0.011   .     .    .     .     .     .
 .       .   . . . .
+         9 GLU N 1 0.879 0.007   .     .    .     .     .     .
 .       .   . . . .
+        10 ARG N 3 0.869 0.013   .     .    .     .     .     .
 .       .   . . . .
+        11 ALA N 3 0.863 0.011   .     .    .     .     .     .
 .       .   . . . .
+        12 GLN N 3 0.848 0.014   .     .    .     .     .     .
 .       .   . . . .
+        13 LYS N 1 0.894 0.017   .     .    .     .     .     .
 .       .   . . . .
+        14 VAL N 3 0.858 0.012   .     .    .     .     .     .
 .       .   . . . .
+        15 LEU N 3 0.887 0.014   .     .    .     .     .     .
 .       .   . . . .
+        16 ALA N 1 0.878 0.008   .     .    .     .     .     .
 .       .   . . . .
+        17 LEU N 1 0.875 0.009   .     .    .     .     .     .
 .       .   . . . .
+        18 ALA N 1 0.879 0.005   .     .    .     .     .     .
 .       .   . . . .
+        19 GLN N 3 0.826 0.009   .     .    .     .     .     .
 .       .   . . . .
+        20 GLU N 1 0.876 0.009   .     .    .     .     .     .
 .       .   . . . .
+        21 GLU N 3 0.868 0.012   .     .    .     .     .     .
 .       .   . . . .
+        22 ALA N 3 0.848 0.008   .     .    .     .     .     .
 .       .   . . . .
+        23 LEU N 3 0.840 0.011   .     .    .     .     .     .
 .       .   . . . .
+        24 ARG N 3 0.872 0.009   .     .    .     .     .     .
 .       .   . . . .
+        25 LEU N 3 0.851 0.011   .     .    .     .     .     .
 .       .   . . . .
+        26 GLY N 3 0.823 0.010   .     .    .     .     .     .
 .       .   . . . .
+        27 HIS N 3 0.844 0.010   .     .    .     .     .     .
 .       .   . . . .
+        28 ASN N 2 0.826 0.014 24.99 12.31  .     .     .     .
 .       .   . . . .
+        29 ASN N 7 0.577 0.168   .     .   0.730 0.073 0.789 0.196
2553.48 2011.96 . . . .
+        30 ILE N 3 0.782 0.013   .     .    .     .     .     .
 .       .   . . . .
+        31 GLY N 3 0.803 0.019   .     .    .     .     .     .
 .       .   . . . .
+        33 GLU N 3 0.832 0.012   .     .    .     .     .     .
 .       .   . . . .
+        34 HIS N 3 0.863 0.014   .     .    .     .     .     .
 .       .   . . . .
+        36 LEU N 3 0.848 0.013   .     .    .     .     .     .
 .       .   . . . .
+        37 LEU N 3 0.840 0.011   .     .    .     .     .     .
 .       .   . . . .
+        38 GLY N 3 0.850 0.010   .     .    .     .     .     .
 .       .   . . . .
+        39 LEU N 3 0.844 0.010   .     .    .     .     .     .
 .       .   . . . .
+        40 VAL N 3 0.836 0.012   .     .    .     .     .     .
 .       .   . . . .
+        41 ARG N 1 0.830 0.006   .     .    .     .     .     .
 .       .   . . . .
+        42 GLU N 3 0.827 0.010   .     .    .     .     .     .
 .       .   . . . .
+        43 GLY N 3 0.793 0.020   .     .    .     .     .     .
 .       .   . . . .
+        45 GLY N 3 0.853 0.025   .     .    .     .     .     .
 .       .   . . . .
+        46 ILE N 3 0.843 0.018   .     .    .     .     .     .
 .       .   . . . .
+        47 ALA N 3 0.854 0.012   .     .    .     .     .     .
 .       .   . . . .
+        48 ALA N 3 0.782 0.009   .     .    .     .     .     .
 .       .   . . . .
+        50 ALA N 3 0.833 0.010   .     .    .     .     .     .
 .       .   . . . .
+        53 ALA N 4 0.805 0.011 13.45  6.85  .     .     .     .
 .       .   . . . .
+        54 LEU N 4 0.768 0.013 10.06  6.12  .     .     .     .
 .       .   . . . .
+        55 GLY N 3 0.815 0.010   .     .    .     .     .     .
 .       .   . . . .
+        57 GLY N 4 0.523 0.007 32.28  1.74  .     .     .     .
 .       .   . . . .
+        58 SER N 4 0.804 0.009 19.67  7.16  .     .     .     .
 .       .   . . . .
+        59 GLU N 3 0.823 0.009   .     .    .     .     .     .
 .       .   . . . .
+        60 LYS N 1 0.821 0.009   .     .    .     .     .     .
 .       .   . . . .
+        61 ILE N 3 0.834 0.011   .     .    .     .     .     .
 .       .   . . . .
+        62 GLN N 3 0.855 0.011   .     .    .     .     .     .
 .       .   . . . .
+        64 GLU N 1 0.871 0.010   .     .    .     .     .     .
 .       .   . . . .
+        65 VAL N 3 0.842 0.010   .     .    .     .     .     .
 .       .   . . . .
+        66 GLU N 3 0.845 0.011   .     .    .     .     .     .
 .       .   . . . .
+        67 SER N 4 0.828 0.009 18.21  6.33  .     .     .     .
 .       .   . . . .
+        68 LEU N 3 0.818 0.011   .     .    .     .     .     .
 .       .   . . . .
+        69 ILE N 4 0.768 0.012 24.35  9.48  .     .     .     .
 .       .   . . . .
+        70 GLY N 5 0.698 0.015   .     .   0.799 0.007 0.874 0.019
1137.56  184.49 . . . .
+        71 ARG N 8 0.469 0.103   .     .   0.630 0.038 0.744 0.123
6335.33 2296.42 . . . .
+        72 GLY N 5 0.644 0.015   .     .   0.791 0.008 0.814 0.015
624.91  102.95 . . . .
+        73 GLN N 6 0.415 0.013   .     .   0.676 0.032 0.614 0.021
2203.72  588.46 . . . .
+        75 MET N 6 0.338 0.012   .     .   0.702 0.024 0.481 0.019
1742.14  209.39 . . . .
+        76 SER N 8 0.234 0.124   .     .   0.558 0.041 0.420 0.196
4730.12 1806.42 . . . .
+        78 THR N 6 0.591 0.023   .     .   0.674 0.024 0.876 0.026
3821.93 2436.56 . . . .
+        79 ILE N 7 0.543 0.079   .     .   0.756 0.023 0.719 0.086
1447.04  455.41 . . . .
+        80 HIS N 7 0.616 0.136   .     .   0.771 0.064 0.800 0.136
2118.46 1385.90 . . . .
+        81 TYR N 3 0.778 0.015   .     .    .     .     .     .
 .       .   . . . .
+        82 THR N 3 0.814 0.015   .     .    .     .     .     .
 .       .   . . . .
+        84 ARG N 3 0.862 0.025   .     .    .     .     .     .
 .       .   . . . .
+        85 ALA N 1 0.883 0.011   .     .    .     .     .     .
 .       .   . . . .
+        86 LYS N 7 0.335 0.227   .     .   0.704 0.066 0.476 0.282
6244.59 2226.06 . . . .
+        87 LYS N 1 0.885 0.018   .     .    .     .     .     .
 .       .   . . . .
+        88 VAL N 3 0.866 0.010   .     .    .     .     .     .
 .       .   . . . .
+        89 ILE N 1 0.891 0.009   .     .    .     .     .     .
 .       .   . . . .
+        90 GLU N 1 0.891 0.007   .     .    .     .     .     .
 .       .   . . . .
+        91 LEU N 1 0.884 0.013   .     .    .     .     .     .
 .       .   . . . .
+        92 SER N 4 0.881 0.015 24.67 13.66  .     .     .     .
 .       .   . . . .
+        93 MET N 1 0.882 0.009   .     .    .     .     .     .
 .       .   . . . .
+        94 ASP N 3 0.848 0.010   .     .    .     .     .     .
 .       .   . . . .
+        95 GLU N 3 0.831 0.013   .     .    .     .     .     .
 .       .   . . . .
+        96 ALA N 1 0.872 0.008   .     .    .     .     .     .
 .       .   . . . .
+        97 ARG N 3 0.849 0.012   .     .    .     .     .     .
 .       .   . . . .
+       100 GLY N 3 0.817 0.012   .     .    .     .     .     .
 .       .   . . . .
+       101 HIS N 4 0.781 0.011 15.80  6.15  .     .     .     .
 .       .   . . . .
+       102 SER N 3 0.743 0.044   .     .    .     .     .     .
 .       .   . . . .
+       103 TYR N 7 0.640 0.076   .     .   0.756 0.027 0.847 0.077
2423.54  767.23 . . . .
+       104 VAL N 4 0.800 0.017 18.48 12.66  .     .     .     .
 .       .   . . . .
+       105 GLY N 3 0.808 0.024   .     .    .     .     .     .
 .       .   . . . .
+       107 GLU N 3 0.815 0.013   .     .    .     .     .     .
 .       .   . . . .
+       108 HIS N 3 0.876 0.015   .     .    .     .     .     .
 .       .   . . . .
+       109 ILE N 3 0.841 0.014   .     .    .     .     .     .
 .       .   . . . .
+       110 LEU N 3 0.859 0.012   .     .    .     .     .     .
 .       .   . . . .
+       111 LEU N 3 0.845 0.020   .     .    .     .     .     .
 .       .   . . . .
+       112 GLY N 3 0.860 0.011   .     .    .     .     .     .
 .       .   . . . .
+       113 LEU N 3 0.860 0.017   .     .    .     .     .     .
 .       .   . . . .
+       116 GLU N 3 0.872 0.015   .     .    .     .     .     .
 .       .   . . . .
+       117 GLY N 3 0.830 0.011   .     .    .     .     .     .
 .       .   . . . .
+       119 GLY N 3 0.870 0.050   .     .    .     .     .     .
 .       .   . . . .
+       120 VAL N 3 0.830 0.023   .     .    .     .     .     .
 .       .   . . . .
+       121 ALA N 3 0.837 0.013   .     .    .     .     .     .
 .       .   . . . .
+       123 ARG N 3 0.828 0.011   .     .    .     .     .     .
 .       .   . . . .
+       126 ASN N 3 0.831 0.010   .     .    .     .     .     .
 .       .   . . . .
+       127 ASN N 3 0.813 0.010   .     .    .     .     .     .
 .       .   . . . .
+       128 LEU N 3 0.791 0.013   .     .    .     .     .     .
 .       .   . . . .
+       130 VAL N 3 0.814 0.009   .     .    .     .     .     .
 .       .   . . . .
+       131 SER N 7 0.487 0.149   .     .   0.654 0.084 0.745 0.184
2963.99 1765.98 . . . .
+       132 LEU N 1 0.868 0.009   .     .    .     .     .     .
 .       .   . . . .
+       133 ASN N 3 0.830 0.011   .     .    .     .     .     .
 .       .   . . . .
+       134 LYS N 1 0.864 0.013   .     .    .     .     .     .
 .       .   . . . .
+       136 ARG N 3 0.848 0.011   .     .    .     .     .     .
 .       .   . . . .
+       138 GLN N 3 0.861 0.012   .     .    .     .     .     .
 .       .   . . . .
+       139 VAL N 4 0.840 0.010 21.23 11.35  .     .     .     .
 .       .   . . . .
+       140 LEU N 3 0.838 0.013   .     .    .     .     .     .
 .       .   . . . .
+       142 LEU N 4 0.810 0.014 13.64  6.81  .     .     .     .
 .       .   . . . .
+       143 LEU N 4 0.751 0.011 27.27  5.72  .     .     .     .
 .       .   . . . .
+       145 SER N 6 0.103 0.026   .     .   0.483 0.006 0.213 0.053
6366.45  941.85 . . . .
+       146 ASN N 6 0.037 0.006   .     .   0.282 0.011 0.130 0.018
1532.60   97.50 . . . .
    stop_
Only in .: bmr16392.str
Only in .: bmr16925.str
Only in .: bmr16931.str
Only in .: bmr16933.str
Only in .: bmr17010.str
Only in .: bmr17012.str
Only in .: bmr17013.str
Only in .: bmr17041.str
Only in .: bmr17046.str
Only in .: bmr17047.str
Only in .: bmr17069.str
diff -ur ./bmr4096.str ../bmr2.1_files/bmr4096.str
--- ./bmr4096.str       2011-01-28 05:56:00.000000000 +0100
+++ ../bmr2.1_files/bmr4096.str 2011-02-03 13:22:27.000000000 +0100
@@ -1031,7 +1031,7 @@
       3JHNHA  60 ALA H  60 ALA HA 3.96 0.03
       3JHNHA  63 LEU H  63 LEU HA 3.13 0.08
       3JHNHA  64 ALA H  64 ALA HA 3.50 0.03
-      3JHNHA  65 ASN H  65 ASN HA 4.94 0.03
+      3JHNHA  65 GLN H  65 GLN HA 4.94 0.03
       3JHNHA  66 ILE H  66 ILE HA 4.18 0.05
       3JHNHA  67 GLY H  67 GLY HA 4.82 0.04
       3JHNHA  68 VAL H  68 VAL HA 4.36 0.03
@@ -1108,7 +1108,7 @@
       3JHNHA 143 SER H 143 SER HA 3.33 0.03
       3JHNHA 144 GLY H 144 GLY HA 4.40 0.06
       3JHNHA 145 LEU H 145 LEU HA 3.06 0.09
-      3JHNHA 146 ASN H 146 ASN HA 6.99 0.02
+      3JHNHA 146 GLN H 146 GLN HA 6.99 0.02
       3JHNHA 147 SER H 147 SER HA 5.56 0.02
    stop_
@@ -1222,7 +1222,7 @@
        62 VAL N 0.88 0.03
        63 LEU N 0.85 0.03
        64 ALA N 0.85 0.02
-       65 ASN N 0.85 0.02
+       65 GLN N 0.85 0.02
        66 ILE N 0.88 0.03
        67 GLY N 0.8  0.03
        68 VAL N 0.91 0.02
@@ -1302,7 +1302,7 @@
       143 SER N 0.86 0.02
       144 GLY N 0.91 0.03
       145 LEU N 0.88 0.04
-      146 ASN N 0.84 0.02
+      146 GLN N 0.84 0.02
       147 SER N 1    0.01
    stop_
@@ -1416,7 +1416,7 @@
        62 VAL N 13.3  0.25
        63 LEU N 15.64 0.29
        64 ALA N 16.38 0.22
-       65 ASN N 15.93 0.25
+       65 GLN N 15.93 0.25
        66 ILE N 14.28 0.29
        67 GLY N 15.87 0.3
        68 VAL N 16.72 0.25
@@ -1496,7 +1496,7 @@
       143 SER N 17.48 0.23
       144 GLY N 15.64 0.27
       145 LEU N 16.42 0.48
-      146 ASN N 15.59 0.24
+      146 GLN N 15.59 0.24
       147 SER N 12.32 0.08
    stop_
@@ -1605,7 +1605,7 @@
        62 VAL N 14.24 0.33
        63 LEU N 14.94 0.41
        64 ALA N 15.47 0.26
-       65 ASN N 15    0.32
+       65 GLN N 15    0.32
        66 ILE N 14.23 0.39
        67 GLY N 14.62 0.35
        68 VAL N 14.26 0.28
@@ -1684,7 +1684,7 @@
       143 SER N 14.75 0.28
       144 GLY N 14.06 0.34
       145 LEU N 15.19 0.51
-      146 ASN N 15.11 0.34
+      146 GLN N 15.11 0.34
       147 SER N 12.35 0.14
    stop_
@@ -1800,7 +1800,7 @@
        62 VAL N   0.85 .
        63 LEU N   0.86 .
        64 ALA N   0.86 .
-       65 ASN N   0.86 .
+       65 GLN N   0.86 .
        66 ILE N   0.85 .
        67 GLY N   0.88 .
        68 VAL N   0.85 .
@@ -1881,7 +1881,7 @@
       143 SER N   0.84 .
       144 GLY N   0.85 .
       145 LEU N   0.87 .
-      146 ASN N   0.83 .
+      146 GLN N   0.83 .
       147 SER N   0.72 .
    stop_
@@ -1981,7 +1981,7 @@
        62 VAL N 0.9138 0.0186   .       .      .      .     10.3361 S2
        63 LEU N 0.9735 0.0195   .       .      .      .      1.1268 S2
        64 ALA N 0.9355 0.0394   .       .     1.8352 0.9506  2.772
 S2,Rex
-       65 ASN N 0.9732 0.017    .       .      .      .      4.3623 S2
+       65 GLN N 0.9732 0.017    .       .      .      .      4.3623 S2
        66 ILE N 0.9249 0.0197   .       .      .      .      2.8354 S2
        67 GLY N 0.9543 0.0187   .       .      .      .      4.6845 S2
        68 VAL N 0.9474 0.0158   .       .      .      .      1.5478 S2
@@ -2060,7 +2060,7 @@
       143 SER N 0.9746 0.0139   .       .      .      .      3.6387 S2
       144 GLY N 0.9384 0.0179   .       .      .      .      0.4807 S2
       145 LEU N 0.9867 0.0185   .       .      .      .      3.3007 S2
-      146 ASN N 0.9742 0.0187   .       .      .      .      5.23   S2
+      146 GLN N 0.9742 0.0187   .       .      .      .      5.23   S2
       147 SER N 0.8163 0.0094 23.7407  4.1317  .      .     17.4326 S2,te
    stop_
@@ -2173,7 +2173,7 @@
        62 VAL H 8.68E-07 .        .        1.63E-03
        63 LEU H .        .        1.00E-08 .
        64 ALA H 3.90E-07 .        .        3.19E-03
-       65 ASN H 3.90E-07 .        .        3.19E-03
+       65 GLN H 3.90E-07 .        .        3.19E-03
        66 ILE H 1.92E-06 .        .        7.71E-04
        67 GLY H .        .        1.00E-08 .
        68 VAL H 5.83E-06 .        .        1.88E-04
@@ -2240,7 +2240,7 @@
       143 SER H 2.00E-05 .        .        7.11E-07
       144 GLY H 4.69E-06 .        .        2.58E-04
       145 LEU H .        .        1.00E-08 .
-      146 ASN H 1.38E-03 .        .        4.02E-05
+      146 GLN H 1.38E-03 .        .        4.02E-05
       147 SER H 1.90E-02 .        .        9.51E-04
    stop_
@@ -2316,7 +2316,7 @@
        61 LYS H 3.87E-02 1.47E+04 .
        62 VAL H 1.15E-02 7.95E+05 .
        64 ALA H 2.63E-02 4.05E+06 .
-       65 ASN H 4.86E-02 7.48E+06 .
+       65 GLN H 4.86E-02 7.48E+06 .
        66 ILE H 1.29E-02 4.02E+05 .
        68 VAL H 1.29E-02 1.33E+05 .
        71 SER H 7.16E-02 1.38E+04 .
@@ -2359,7 +2359,7 @@
       140 ALA H 6.25E-02 4.10E+04 .
       143 SER H 5.83E-02 1.75E+05 .
       144 GLY H 1.56E-01 1.99E+06 .
-      146 ASN H 3.02E-02 1.32E+03 .
+      146 GLN H 3.02E-02 1.32E+03 .
       147 SER H 3.22E-03 1.02E+01 .
    stop_
diff -ur ./bmr4245.str ../bmr2.1_files/bmr4245.str
--- ./bmr4245.str       2011-01-28 05:56:31.000000000 +0100
+++ ../bmr2.1_files/bmr4245.str 2011-02-01 20:47:35.000000000 +0100
@@ -1324,7 +1324,7 @@
       _Order_parameter_value
       _Order_parameter_value_error
       _Tau_e_value
-      _Tau_e_value_error
+      _Tau_e_value_fit_error
       _Chemical_shift_anisotropy_value
       _Chemical_shift_anisotropy_value_error
       _Normalized_chi_squared_fit
diff -ur ./bmr4267.str ../bmr2.1_files/bmr4267.str
--- ./bmr4267.str       2011-01-28 05:56:57.000000000 +0100
+++ ../bmr2.1_files/bmr4267.str 2011-02-01 19:00:17.000000000 +0100
@@ -3105,8 +3105,8 @@
        99 LYS N   0.993 0.020
       100 SER N   1.018 0.027
       101 TYR N   1.047 0.023
-      102 GLY N   1.016 0.051
-      103 LEU N   1.013 0.020
+      103 GLY N   1.016 0.051
+      104 LEU N   1.013 0.020
       105 THR N   1.103 0.032
       106 SER N   1.043 0.025
       107 TYR N   1.059 0.031
@@ -4604,7 +4604,7 @@
       175 GLN  0.534 0.063
       176 CYS  0.703 0.145
       178 ASP  0.708 0.050
-       79 GLY -0.224 0.050
+      179 GLY -0.224 0.050
    stop_
diff -ur ./bmr4390.str ../bmr2.1_files/bmr4390.str
--- ./bmr4390.str       2011-02-01 21:01:34.000000000 +0100
+++ ../bmr2.1_files/bmr4390.str 2011-02-15 15:22:14.000000000 +0100
@@ -493,7 +493,7 @@
       _Residue_seq_code
       _Residue_label
       _Atom_name
-      _T2_relaxation_value
+      _T2_value
       _T2_value_error
        1  3 ALA N  1.922 0.013
@@ -757,78 +757,79 @@
    _Sample_conditions_label    $sample_conditions
    _Spectrometer_frequency_1H   500
    _Mol_system_component_name   eotaxin
-   _Tau_e_value_units           ns
+   _Tau_e_value_units           ps
    loop_
       _S2_parameters_ID
       _Residue_seq_code
       _Residue_label
-      _S2_value
-      _S2_value_fit_error
+      _Atom_name
       _S2f_value
       _S2f_value_fit_error
+      _S2_value
+      _S2_value_fit_error
       _Tau_e_value
       _Tau_e_value_fit_error
       _Rex_value
       _Rex_error
-       1  3 ALA  .     .    0.135 0.002   74.1   1.2 0.497 0.021
-       2  4 SER  .     .    0.178 0.002   95.4   1.7 0.501 0.026
-       3  5 VAL  .     .    0.286 0.002  101.7   2.1  .     .
-       4  7 THR  .     .    0.489 0.007  114.6   4.8 0.350 0.076
-       5  8 THR  .     .    0.593 0.016   90.7   7.6 3.974 0.341
-       6  9 CYS  .     .    0.648 0.012   78.0   6.2 0.542 0.118
-       7 12 ASN  .     .    0.625 0.012   43.9   5.3 4.233 0.380
-       8 13 LEU  .     .    0.691 0.018   29.6   5.8 1.767 0.196
-       9 14 ALA  .     .    0.724 0.016   40.8   6.9 0.669 0.172
-      10 16 ARG  .     .    0.674 0.008   75.4   6.5  .     .
-      11 17 LYS  .     .    0.732 0.008   63.5   6.9  .     .
-      12 18 ILE  .     .    0.778 0.022   63.2  12.2  .     .
-      13 20 LEU  .     .    0.806 0.008   44.8   9.8  .     .
-      14 21 GLN  .     .    0.779 0.009   53.8   8.7  .     .
-      15 22 ARG  .     .    0.775 0.007   43.8   8.6  .     .
-      16 23 LEU  .     .    0.749 0.012   31.4   7.1 0.515 0.116
-      17 24 GLU  .     .    0.782 0.010   45.4   8.9  .     .
-      18 25 SER  .     .    0.756 0.007   38.7   7.4  .     .
-      19 26 TYR  .     .    0.789 0.011   60.8   9.7  .     .
-      20 27 ARG 0.883 0.019 0.740 0.054 3184.5 820.1  .     .
-      21 28 ARG  .     .    0.746 0.012   50.2   7.5  .     .
-      22 30 THR  .     .    0.878 0.013  324.5 290.9  .     .
-      23 31 SER  .     .    0.676 0.027   57.2   8.9 4.385 0.587
-      24 32 GLY  .     .    0.725 0.025   34.1   7.7  .     .
-      25 33 LYS  .     .    0.714 0.015  100.5  10.7 2.277 0.184
-      26 36 GLN  .     .    0.689 0.012   50.4   6.0 2.441 0.137
-      27 37 LYS  .     .    0.673 0.024   44.9   7.0 6.430 0.381
-      28 38 ALA  .     .    0.569 0.010   90.0   5.2 2.745 0.206
-      29 39 VAL  .     .    0.774 0.011   26.2   8.1  .     .
-      30 40 ILE  .     .    0.846 0.010    0.0   0.0  .     .
-      31 41 PHE  .     .    0.750 0.012    0.0   0.0  .     .
-      32 42 LYS  .     .    0.783 0.009   37.1   8.7  .     .
-      33 43 THR  .     .    0.730 0.014   25.8   6.4 0.669 0.145
-      34 45 LEU  .     .    0.687 0.018   79.0   9.2 0.747 0.184
-      35 46 ALA  .     .    0.688 0.006   50.3   5.6  .     .
-      36 47 LYS  .     .    0.685 0.006   21.2   5.1  .     .
-      37 49 ILE  .     .    0.737 0.010   36.5   6.9  .     .
-      38 50 CYS  .     .    0.743 0.007   45.1   7.1  .     .
-      39 51 ALA  .     .    0.779 0.022   52.2  10.6 7.398 0.467
-      40 52 ASP  .     .    0.730 0.009   50.1   7.0  .     .
-      41 54 LYS  .     .    0.758 0.006   23.6   7.3  .     .
-      42 55 LYS  .     .    0.757 0.008   42.8   7.7  .     .
-      43 56 LYS  .     .    0.803 0.016   34.9  10.1  .     .
-      44 57 TRP  .     .    0.851 0.010  101.7  16.9  .     .
-      45 58 VAL  .     .    0.810 0.008   43.8  10.4  .     .
-      46 59 GLN  .     .    0.753 0.007   53.1   7.6  .     .
-      47 60 ASP  .     .    0.790 0.006   38.4   8.7  .     .
-      48 61 SER  .     .    0.724 0.011   40.7   6.4 0.383 0.114
-      49 62 MET  .     .    0.758 0.007   36.6   7.6  .     .
-      50 63 LYS  .     .    0.765 0.006   34.0   7.7  .     .
-      51 64 TYR  .     .    0.776 0.006   57.4   8.6  .     .
-      52 65 LEU  .     .    0.762 0.008   48.8   8.0  .     .
-      53 66 ASP  .     .    0.726 0.006   31.7   6.3  .     .
-      54 68 LYS 0.725 0.010 0.739 0.023 1045.5 130.8  .     .
-      55 69 SER  .     .    0.540 0.006   94.2   4.0  .     .
-      56 71 THR 0.622 0.006 0.204 0.007  811.1  16.9  .     .
-      57 73 LYS 0.602 0.008 0.144 0.009  686.4  16.1  .     .
+       1  3 ALA N  .     .    0.135 0.002   74.1   1.2 0.497 0.021
+       2  4 SER N  .     .    0.178 0.002   95.4   1.7 0.501 0.026
+       3  5 VAL N  .     .    0.286 0.002  101.7   2.1  .     .
+       4  7 THR N  .     .    0.489 0.007  114.6   4.8 0.350 0.076
+       5  8 THR N  .     .    0.593 0.016   90.7   7.6 3.974 0.341
+       6  9 CYS N  .     .    0.648 0.012   78.0   6.2 0.542 0.118
+       7 12 ASN N  .     .    0.625 0.012   43.9   5.3 4.233 0.380
+       8 13 LEU N  .     .    0.691 0.018   29.6   5.8 1.767 0.196
+       9 14 ALA N  .     .    0.724 0.016   40.8   6.9 0.669 0.172
+      10 16 ARG N  .     .    0.674 0.008   75.4   6.5  .     .
+      11 17 LYS N  .     .    0.732 0.008   63.5   6.9  .     .
+      12 18 ILE N  .     .    0.778 0.022   63.2  12.2  .     .
+      13 20 LEU N  .     .    0.806 0.008   44.8   9.8  .     .
+      14 21 GLN N  .     .    0.779 0.009   53.8   8.7  .     .
+      15 22 ARG N  .     .    0.775 0.007   43.8   8.6  .     .
+      16 23 LEU N  .     .    0.749 0.012   31.4   7.1 0.515 0.116
+      17 24 GLU N  .     .    0.782 0.010   45.4   8.9  .     .
+      18 25 SER N  .     .    0.756 0.007   38.7   7.4  .     .
+      19 26 TYR N  .     .    0.789 0.011   60.8   9.7  .     .
+      20 27 ARG N 0.883 0.019 0.740 0.054 3184.5 820.1  .     .
+      21 28 ARG N  .     .    0.746 0.012   50.2   7.5  .     .
+      22 30 THR N  .     .    0.878 0.013  324.5 290.9  .     .
+      23 31 SER N  .     .    0.676 0.027   57.2   8.9 4.385 0.587
+      24 32 GLY N  .     .    0.725 0.025   34.1   7.7  .     .
+      25 33 LYS N  .     .    0.714 0.015  100.5  10.7 2.277 0.184
+      26 36 GLN N  .     .    0.689 0.012   50.4   6.0 2.441 0.137
+      27 37 LYS N  .     .    0.673 0.024   44.9   7.0 6.430 0.381
+      28 38 ALA N  .     .    0.569 0.010   90.0   5.2 2.745 0.206
+      29 39 VAL N  .     .    0.774 0.011   26.2   8.1  .     .
+      30 40 ILE N  .     .    0.846 0.010    0.0   0.0  .     .
+      31 41 PHE N  .     .    0.750 0.012    0.0   0.0  .     .
+      32 42 LYS N  .     .    0.783 0.009   37.1   8.7  .     .
+      33 43 THR N  .     .    0.730 0.014   25.8   6.4 0.669 0.145
+      34 45 LEU N  .     .    0.687 0.018   79.0   9.2 0.747 0.184
+      35 46 ALA N  .     .    0.688 0.006   50.3   5.6  .     .
+      36 47 LYS N  .     .    0.685 0.006   21.2   5.1  .     .
+      37 49 ILE N  .     .    0.737 0.010   36.5   6.9  .     .
+      38 50 CYS N  .     .    0.743 0.007   45.1   7.1  .     .
+      39 51 ALA N  .     .    0.779 0.022   52.2  10.6 7.398 0.467
+      40 52 ASP N  .     .    0.730 0.009   50.1   7.0  .     .
+      41 54 LYS N  .     .    0.758 0.006   23.6   7.3  .     .
+      42 55 LYS N  .     .    0.757 0.008   42.8   7.7  .     .
+      43 56 LYS N  .     .    0.803 0.016   34.9  10.1  .     .
+      44 57 TRP N  .     .    0.851 0.010  101.7  16.9  .     .
+      45 58 VAL N  .     .    0.810 0.008   43.8  10.4  .     .
+      46 59 GLN N  .     .    0.753 0.007   53.1   7.6  .     .
+      47 60 ASP N  .     .    0.790 0.006   38.4   8.7  .     .
+      48 61 SER N  .     .    0.724 0.011   40.7   6.4 0.383 0.114
+      49 62 MET N  .     .    0.758 0.007   36.6   7.6  .     .
+      50 63 LYS N  .     .    0.765 0.006   34.0   7.7  .     .
+      51 64 TYR N  .     .    0.776 0.006   57.4   8.6  .     .
+      52 65 LEU N  .     .    0.762 0.008   48.8   8.0  .     .
+      53 66 ASP N  .     .    0.726 0.006   31.7   6.3  .     .
+      54 68 LYS N 0.725 0.010 0.739 0.023 1045.5 130.8  .     .
+      55 69 SER N  .     .    0.540 0.006   94.2   4.0  .     .
+      56 71 THR N 0.622 0.006 0.204 0.007  811.1  16.9  .     .
+      57 73 LYS N 0.602 0.008 0.144 0.009  686.4  16.1  .     .
    stop_
diff -ur ./bmr5154.str ../bmr2.1_files/bmr5154.str
--- ./bmr5154.str       2011-01-28 05:59:44.000000000 +0100
+++ ../bmr2.1_files/bmr5154.str 2011-02-15 19:34:50.000000000 +0100
@@ -532,7 +532,7 @@
    _Sample_conditions_label    $condition_1
    _Spectrometer_frequency_1H   500
    _T1_coherence_type           Nz
-   _T1_value_units              s-1
+   _T1_value_units              s
    _Mol_system_component_name  "N-TIMP-1, inhibitor"
    loop_
@@ -664,7 +664,7 @@
    _Sample_conditions_label    $condition_1
    _Spectrometer_frequency_1H   500
    _T2_coherence_type           Nx
-   _T2_value_units              s-1
+   _T2_value_units              s
    _Mol_system_component_name  "N-TIMP-1, inhibitor"
    loop_
diff -ur ./bmr5548.str ../bmr2.1_files/bmr5548.str
--- ./bmr5548.str       2011-01-28 06:01:18.000000000 +0100
+++ ../bmr2.1_files/bmr5548.str 2011-01-31 16:48:00.000000000 +0100
@@ -1405,11 +1405,11 @@
       _Tau_e_value_fit_error
        4 GLU     N . 0.08 0.01  595.9   37.04
-       6 ASP     N . 0.12 0.01  864.25  56.54
+       6 GLU     N . 0.12 0.01  864.25  56.54
        7 TYR     N . 0.11 0.02  849.24  55.81
        9 GLY     N . 0.12 0.02  939.6   67.63
       10 ASP     N . 0.2  0.02  920.89  75.43
-      11 ARG     N . 0.21 0.03 1050.46  98.67
+      11 ASN     N . 0.21 0.03 1050.46  98.67
       12 ALA     N . 0.21 0.02 1088.9  101.6
       13 THR     N . 0.35 0.02 1162.35 150.12
       15 GLU     N . 0.58 0.03  992.57 218.99
@@ -1470,7 +1470,7 @@
        6 GLU     N . 0.72 0.02  63.39  14.12
        7 TYR     N . 0.86 0.01    .      .
       10 ASP     N . 0.76 0.01    .      .
-      11 ARG     N . 0.76 0.01    .      .
+      11 ASN     N . 0.76 0.01    .      .
       12 ALA     N . 0.77 0.01    .      .
       13 THR     N . 0.84 0.02    .      .
       15 GLU     N . 0.78 0.02    .      .
diff -ur ./bmr5808.str ../bmr2.1_files/bmr5808.str
--- ./bmr5808.str       2011-01-28 06:02:30.000000000 +0100
+++ ../bmr2.1_files/bmr5808.str 2011-02-15 18:58:58.000000000 +0100
@@ -1460,7 +1460,7 @@
    _Sample_conditions_label    $Ex-cond_1
    _Spectrometer_frequency_1H   600
    _T1_coherence_type           Nz
-   _T1_value_units              ms
+   _T1_value_units              s
    _Mol_system_component_name  "PAH2 domain of mSin3B"
    loop_
@@ -1792,7 +1792,7 @@
       _Residue_label
       _Atom_name
       _S2_value
-      _S2_value_error
+      _S2_value_fit_error
        1   1 GLU N 0.136 0.025
        2   2 SER N 0.212 0.020
diff -ur ./bmr5841.str ../bmr2.1_files/bmr5841.str
--- ./bmr5841.str       2011-01-28 06:02:33.000000000 +0100
+++ ../bmr2.1_files/bmr5841.str 2011-02-01 21:12:30.000000000 +0100
@@ -1340,7 +1340,7 @@
       _Residue_label
       _Atom_name
       _S2_value
-      _S2_error
+      _S2_value_fit_error
       _Rex_value
       _Rex_error
       _Tau_e_value
diff -ur ./bmr5991.str ../bmr2.1_files/bmr5991.str
--- ./bmr5991.str       2011-02-01 21:01:33.000000000 +0100
+++ ../bmr2.1_files/bmr5991.str 2011-02-15 19:13:23.000000000 +0100
@@ -2424,7 +2424,7 @@
    _Sample_conditions_label    $Condition_1
    _Spectrometer_frequency_1H   500
    _T1_coherence_type           Nz
-   _T1_value_units              ms
+   _T1_value_units              s
    _Mol_system_component_name  "Ets-1 DN301 monomer"
    loop_
@@ -2579,7 +2579,7 @@
    _Sample_conditions_label    $Condition_1
    _Spectrometer_frequency_1H   500
    _T2_coherence_type           Ny
-   _T2_value_units              ms
+   _T2_value_units              s
    _Mol_system_component_name  "Ets-1 DN301 monomer"
    loop_
@@ -2889,7 +2889,7 @@
    _Sample_conditions_label    $Condition_1
    _Mol_system_component_name  "Ets-1 DN301 monomer"
-   _Tau_e_value_units           ps
+   _Tau_e_value_units           ns
    loop_
       _Residue_seq_code
diff -ur ./bmr6243.str ../bmr2.1_files/bmr6243.str
--- ./bmr6243.str       2011-01-28 06:05:35.000000000 +0100
+++ ../bmr2.1_files/bmr6243.str 2011-01-31 15:54:03.000000000 +0100
@@ -3533,7 +3533,7 @@
       _Residue_label
       _Atom_name
       _S2_value
-      _S2_value_error
+      _S2_value_fit_error
         1   2 GLU N 0.3941 0.0156
         2   3 CYS N 0.7177 0.0121
@@ -3677,7 +3677,7 @@
       _Residue_label
       _Atom_name
       _S2_value
-      _S2_value_error
+      _S2_value_fit_error
         1   2 GLU N 0.3692 0.0312
         2   4 SER N 0.8487 0.0085
diff -ur ./bmr6470.str ../bmr2.1_files/bmr6470.str
--- ./bmr6470.str       2011-01-28 06:06:43.000000000 +0100
+++ ../bmr2.1_files/bmr6470.str 2011-02-15 19:59:15.000000000 +0100
@@ -570,8 +570,8 @@
    _Sample_conditions_label    $condition_1
    _Spectrometer_frequency_1H   600
-   _T1_coherence_type           Nz
-   _T1_value_units              s
+   _T2_coherence_type           Nz
+   _T2_value_units              s
    _Mol_system_component_name   Ubiquitin
    loop_
@@ -669,8 +669,8 @@
    _Sample_conditions_label    $condition_1
    _Spectrometer_frequency_1H   600
-   _T1_coherence_type           Nz
-   _T1_value_units              s
+   _T2_coherence_type           Nz
+   _T2_value_units              s
    _Mol_system_component_name   Ubiquitin
    loop_
@@ -969,6 +969,7 @@
    stop_
    _Sample_conditions_label    $condition_1
+   _Tau_e_value_units           ps
    _Mol_system_component_name   Ubiquitin
    loop_
diff -ur ./bmr6474.str ../bmr2.1_files/bmr6474.str
--- ./bmr6474.str       2011-01-28 06:06:43.000000000 +0100
+++ ../bmr2.1_files/bmr6474.str 2011-02-01 21:17:38.000000000 +0100
@@ -1016,8 +1016,8 @@
        23 ALA N 0.0484         0.0015
        24 VAL N 0.0547         0.000478
        25 ASN N 0.0612         0.0024
-       26 SER N 0.0519 0.0006.99
-       27 THR N 0.0559 0.0007.42
+       26 SER N 0.0519 0.000699
+       27 THR N 0.0559 0.000742
        28 SER N 0.0613         0.000281
        29 SER N 0.0591         0.000163
        31 LYS N 0.0561         0.000418
@@ -1261,7 +1261,7 @@
       _Residue_label
       _Atom_name
       _S2_value
-      _S2_error
+      _S2_value_fit_error
       _Rex_value
       _Rex_error
       _Tau_e_value
diff -ur ./bmr6577.str ../bmr2.1_files/bmr6577.str
--- ./bmr6577.str       2011-01-28 06:07:14.000000000 +0100
+++ ../bmr2.1_files/bmr6577.str 2011-02-15 19:36:17.000000000 +0100
@@ -2062,7 +2062,7 @@
    _Sample_conditions_label    $conditions_1
    _Spectrometer_frequency_1H   600.13
    _T2_coherence_type           Nx
-   _T2_value_units              s
+   _T2_value_units              s-1
    _Mol_system_component_name   IF2-C1_polypeptide
    loop_
@@ -2277,7 +2277,7 @@
       _Residue_label
       _Atom_name
       _S2_value
-      _S2_value_error
+      _S2_value_fit_error
         7 THR N 0.086 0.010
        10 SER N 0.106 0.013
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