Author: bugman
Date: Tue Feb 17 10:08:28 2009
New Revision: 8809
URL: http://svn.gna.org/viewcvs/relax?rev=8809&view=rev
Log:
Modified the NH bond length to be 1.041 Angstrom.
This is from Ottiger, M. and Bax A., J. Am. Chem. Soc. (1998), 120,
12334-12341.
Modified:
1.3/test_suite/shared_data/align_data/CaM/generate_data.py
1.3/test_suite/shared_data/align_data/CaM/pales.in
1.3/test_suite/shared_data/align_data/CaM/synth_rdc
Modified: 1.3/test_suite/shared_data/align_data/CaM/generate_data.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/generate_data.py?rev=8809&r1=8808&r2=8809&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/generate_data.py (original)
+++ 1.3/test_suite/shared_data/align_data/CaM/generate_data.py Tue Feb 17
10:08:28 2009
@@ -39,7 +39,7 @@
h = 6.62606876e-34 # Planck constant.
h_bar = h / ( 2.0*pi ) # Dirac constant.
mu0 = 4.0 * pi * 1e-7 # Permeability of free space.
-r = 1.02e-10 # NH bond length.
+r = 1.041e-10 # NH bond length.
gn = -2.7126e7 # 15N gyromagnetic ratio.
gh = 26.7522212e7 # 1H gyromagnetic ratio.
kappa = -3. * 1.0/(2.0*pi) * mu0/(4.0*pi) * gn * gh * h_bar
Modified: 1.3/test_suite/shared_data/align_data/CaM/pales.in
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/pales.in?rev=8809&r1=8808&r2=8809&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/pales.in (original)
+++ 1.3/test_suite/shared_data/align_data/CaM/pales.in Tue Feb 17 10:08:28
2009
@@ -5,32 +5,32 @@
VARS RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J D DD
W
FORMAT %5d %6s %6s %5d %6s %6s %9.3f %9.3f
%.2f
- 83 GLU N 83 GLU H
5.949 0.000 1.00
- 84 GLU N 84 GLU H
14.153 0.000 1.00
- 85 ILE N 85 ILE H
7.482 0.000 1.00
- 111 ASN N 111 ASN H
-3.607 0.000 1.00
- 112 LEU N 112 LEU H
-2.223 0.000 1.00
- 113 GLY N 113 GLY H
12.165 0.000 1.00
- 114 GLU N 114 GLU H
-9.635 0.000 1.00
- 115 LYS N 115 LYS H
2.484 0.000 1.00
- 116 LEU N 116 LEU H
-6.181 0.000 1.00
- 117 THR N 117 THR H
13.928 0.000 1.00
- 118 ASP N 118 ASP H
2.688 0.000 1.00
- 119 GLU N 119 GLU H
-5.002 0.000 1.00
- 120 GLU N 120 GLU H
4.337 0.000 1.00
- 121 VAL N 121 VAL H
6.676 0.000 1.00
- 122 ASP N 122 ASP H
-4.988 0.000 1.00
- 123 GLU N 123 GLU H
-2.490 0.000 1.00
- 124 MET N 124 MET H
4.141 0.000 1.00
- 126 ARG N 126 ARG H
-5.862 0.000 1.00
- 127 GLU N 127 GLU H
0.767 0.000 1.00
- 128 ALA N 128 ALA H
4.056 0.000 1.00
- 130 ILE N 130 ILE H
-11.570 0.000 1.00
- 131 ASP N 131 ASP H
-1.766 0.000 1.00
- 132 GLY N 132 GLY H
4.570 0.000 1.00
- 143 GLN N 143 GLN H
4.751 0.000 1.00
- 144 MET N 144 MET H
7.439 0.000 1.00
- 145 MET N 145 MET H
-2.422 0.000 1.00
- 146 THR N 146 THR H
3.873 0.000 1.00
- 147 ALA N 147 ALA H
7.271 0.000 1.00
- 148 LYS N 148 LYS H
-3.397 0.000 1.00
+ 83 GLU N 83 GLU H
5.596 0.000 1.00
+ 84 GLU N 84 GLU H
13.314 0.000 1.00
+ 85 ILE N 85 ILE H
7.038 0.000 1.00
+ 111 ASN N 111 ASN H
-3.393 0.000 1.00
+ 112 LEU N 112 LEU H
-2.091 0.000 1.00
+ 113 GLY N 113 GLY H
11.443 0.000 1.00
+ 114 GLU N 114 GLU H
-9.064 0.000 1.00
+ 115 LYS N 115 LYS H
2.337 0.000 1.00
+ 116 LEU N 116 LEU H
-5.814 0.000 1.00
+ 117 THR N 117 THR H
13.102 0.000 1.00
+ 118 ASP N 118 ASP H
2.528 0.000 1.00
+ 119 GLU N 119 GLU H
-4.705 0.000 1.00
+ 120 GLU N 120 GLU H
4.080 0.000 1.00
+ 121 VAL N 121 VAL H
6.280 0.000 1.00
+ 122 ASP N 122 ASP H
-4.692 0.000 1.00
+ 123 GLU N 123 GLU H
-2.342 0.000 1.00
+ 124 MET N 124 MET H
3.896 0.000 1.00
+ 126 ARG N 126 ARG H
-5.514 0.000 1.00
+ 127 GLU N 127 GLU H
0.722 0.000 1.00
+ 128 ALA N 128 ALA H
3.815 0.000 1.00
+ 130 ILE N 130 ILE H
-10.884 0.000 1.00
+ 131 ASP N 131 ASP H
-1.662 0.000 1.00
+ 132 GLY N 132 GLY H
4.299 0.000 1.00
+ 143 GLN N 143 GLN H
4.470 0.000 1.00
+ 144 MET N 144 MET H
6.997 0.000 1.00
+ 145 MET N 145 MET H
-2.279 0.000 1.00
+ 146 THR N 146 THR H
3.643 0.000 1.00
+ 147 ALA N 147 ALA H
6.839 0.000 1.00
+ 148 LYS N 148 LYS H
-3.196 0.000 1.00
Modified: 1.3/test_suite/shared_data/align_data/CaM/synth_rdc
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/synth_rdc?rev=8809&r1=8808&r2=8809&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/synth_rdc (original)
+++ 1.3/test_suite/shared_data/align_data/CaM/synth_rdc Tue Feb 17 10:08:28
2009
@@ -1,29 +1,29 @@
-bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
5.94915459584
-bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
14.15293480730
-bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
7.48199785133
-bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
-3.60676654654
-bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
-2.22301920743
-bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
12.16458354276
-bax_C_1J7P_N_H_Ca_mol1 114 GLU 498 N
-9.63492703543
-bax_C_1J7P_N_H_Ca_mol1 115 LYS 513 N
2.48448307621
-bax_C_1J7P_N_H_Ca_mol1 116 LEU 535 N
-6.18088957011
-bax_C_1J7P_N_H_Ca_mol1 117 THR 554 N
13.92814529393
-bax_C_1J7P_N_H_Ca_mol1 118 ASP 568 N
2.68785696340
-bax_C_1J7P_N_H_Ca_mol1 119 GLU 580 N
-5.00192865173
-bax_C_1J7P_N_H_Ca_mol1 120 GLU 595 N
4.33685688129
-bax_C_1J7P_N_H_Ca_mol1 121 VAL 610 N
6.67624661293
-bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
-4.98759222587
-bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
-2.48982376065
-bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
4.14127386237
-bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
-5.86192293114
-bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
0.76735187057
-bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
4.05554762600
-bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
-11.56969612129
-bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
-1.76627050654
-bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
4.57035385303
-bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
4.75128465004
-bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
7.43857357748
-bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
-2.42246183201
-bax_C_1J7P_N_H_Ca_mol1 146 THR 990 N
3.87270811049
-bax_C_1J7P_N_H_Ca_mol1 147 ALA 1004 N
7.27064810276
-bax_C_1J7P_N_H_Ca_mol1 148 LYS 1014 N
-3.39733611077
+bax_C_1J7P_N_H_Ca_mol1 83 GLU 15 N
5.59633342475
+bax_C_1J7P_N_H_Ca_mol1 84 GLU 30 N
13.31357940769
+bax_C_1J7P_N_H_Ca_mol1 85 ILE 45 N
7.03826972130
+bax_C_1J7P_N_H_Ca_mol1 111 ASN 458 N
-3.39286328073
+bax_C_1J7P_N_H_Ca_mol1 112 LEU 472 N
-2.09118060289
+bax_C_1J7P_N_H_Ca_mol1 113 GLY 491 N
11.44314950665
+bax_C_1J7P_N_H_Ca_mol1 114 GLU 498 N
-9.06351706695
+bax_C_1J7P_N_H_Ca_mol1 115 LYS 513 N
2.33713806872
+bax_C_1J7P_N_H_Ca_mol1 116 LEU 535 N
-5.81432510092
+bax_C_1J7P_N_H_Ca_mol1 117 THR 554 N
13.10212128419
+bax_C_1J7P_N_H_Ca_mol1 118 ASP 568 N
2.52845064335
+bax_C_1J7P_N_H_Ca_mol1 119 GLU 580 N
-4.70528375938
+bax_C_1J7P_N_H_Ca_mol1 120 GLU 595 N
4.07965480340
+bax_C_1J7P_N_H_Ca_mol1 121 VAL 610 N
6.28030444828
+bax_C_1J7P_N_H_Ca_mol1 122 ASP 626 N
-4.69179757106
+bax_C_1J7P_N_H_Ca_mol1 123 GLU 638 N
-2.34216201798
+bax_C_1J7P_N_H_Ca_mol1 124 MET 653 N
3.89567105101
+bax_C_1J7P_N_H_Ca_mol1 126 ARG 689 N
-5.51427513007
+bax_C_1J7P_N_H_Ca_mol1 127 GLU 713 N
0.72184322202
+bax_C_1J7P_N_H_Ca_mol1 128 ALA 728 N
3.81502890358
+bax_C_1J7P_N_H_Ca_mol1 130 ILE 750 N
-10.88354253947
+bax_C_1J7P_N_H_Ca_mol1 131 ASP 769 N
-1.66151988717
+bax_C_1J7P_N_H_Ca_mol1 132 GLY 781 N
4.29930397984
+bax_C_1J7P_N_H_Ca_mol1 143 GLN 939 N
4.46950447650
+bax_C_1J7P_N_H_Ca_mol1 144 MET 956 N
6.99742077188
+bax_C_1J7P_N_H_Ca_mol1 145 MET 973 N
-2.27879506276
+bax_C_1J7P_N_H_Ca_mol1 146 THR 990 N
3.64303288709
+bax_C_1J7P_N_H_Ca_mol1 147 ALA 1004 N
6.83945430255
+bax_C_1J7P_N_H_Ca_mol1 148 LYS 1014 N
-3.19585334782
r8809 - in /1.3/test_suite/shared_data/align_data/CaM: generate_data.py pales.in synth_rdc