NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431309 |
2jq3   |
15268 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jq3
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 185
_Distance_constraint_stats_list.Viol_count 398
_Distance_constraint_stats_list.Viol_total 1003.197
_Distance_constraint_stats_list.Viol_max 0.772
_Distance_constraint_stats_list.Viol_rms 0.1421
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0542
_Distance_constraint_stats_list.Viol_average_violations_only 0.2521
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 GLU 0.000 0.000 . 0 "[ . 1]"
1 3 ALA 3.566 0.362 10 0 "[ . 1]"
1 4 GLU 3.566 0.362 10 0 "[ . 1]"
1 5 ASP 0.000 0.000 . 0 "[ . 1]"
1 6 ALA 3.484 0.458 8 0 "[ . 1]"
1 7 SER 4.746 0.458 8 0 "[ . 1]"
1 8 LEU 1.582 0.133 8 0 "[ . 1]"
1 9 LEU 0.000 0.000 . 0 "[ . 1]"
1 10 SER 5.721 0.613 9 10 [**-*****+*]
1 11 PHE 0.320 0.101 9 0 "[ . 1]"
1 12 MET 5.954 0.613 9 10 [**-*****+*]
1 13 GLN 0.000 0.000 . 0 "[ . 1]"
1 14 GLY 0.000 0.000 . 0 "[ . 1]"
1 15 TYR 10.010 0.772 3 10 [**+***-***]
1 16 MET 3.168 0.352 8 0 "[ . 1]"
1 17 LYS 7.065 0.772 3 10 [**+***-***]
1 18 HIS 0.000 0.000 . 0 "[ . 1]"
1 19 ALA 9.942 0.360 2 0 "[ . 1]"
1 20 THR 7.735 0.360 2 0 "[ . 1]"
1 21 LYS 2.587 0.201 4 0 "[ . 1]"
1 22 THR 5.477 0.333 8 0 "[ . 1]"
1 23 ALA 8.001 0.617 9 10 [-*******+*]
1 24 LYS 0.000 0.000 . 0 "[ . 1]"
1 25 ASP 5.762 0.616 9 10 [-*******+*]
1 26 ALA 0.000 0.000 . 0 "[ . 1]"
1 27 LEU 12.366 0.617 9 10 [-*******+*]
1 28 SER 3.857 0.392 2 0 "[ . 1]"
1 29 SER 6.726 0.616 9 10 [-*******+*]
1 30 VAL 1.625 0.200 1 0 "[ . 1]"
1 31 GLN 6.666 0.705 5 8 "[ *- +*****]"
1 32 GLU 0.000 0.000 . 0 "[ . 1]"
1 33 SER 1.197 0.095 4 0 "[ . 1]"
1 34 GLN 6.501 0.705 5 8 "[ *- +*****]"
1 35 VAL 0.000 0.000 . 0 "[ . 1]"
1 36 ALA 3.813 0.471 3 0 "[ . 1]"
1 37 GLN 0.030 0.021 10 0 "[ . 1]"
1 38 GLN 1.011 0.175 4 0 "[ . 1]"
1 39 ALA 1.318 0.243 9 0 "[ . 1]"
1 40 ARG 11.124 0.764 7 10 [***-**+***]
1 41 GLY 0.000 0.000 . 0 "[ . 1]"
1 42 TRP 9.670 0.764 7 10 [***-**+***]
1 43 VAL 0.000 0.000 . 0 "[ . 1]"
1 44 THR 0.000 0.000 . 0 "[ . 1]"
1 45 ASP 0.000 0.000 . 0 "[ . 1]"
1 46 GLY 0.000 0.000 . 0 "[ . 1]"
1 47 PHE 0.000 0.000 . 0 "[ . 1]"
1 48 SER 0.000 0.000 . 0 "[ . 1]"
1 49 SER 0.000 0.000 . 0 "[ . 1]"
1 50 LEU 0.000 0.000 . 0 "[ . 1]"
1 51 LYS 0.000 0.000 . 0 "[ . 1]"
1 52 ASP 0.964 0.139 10 0 "[ . 1]"
1 53 TYR 0.811 0.142 9 0 "[ . 1]"
1 54 TRP 0.000 0.000 . 0 "[ . 1]"
1 55 SER 1.116 0.142 9 0 "[ . 1]"
1 56 THR 0.880 0.139 10 0 "[ . 1]"
1 57 VAL 0.000 0.000 . 0 "[ . 1]"
1 58 LYS 0.222 0.119 2 0 "[ . 1]"
1 59 ASP 1.188 0.162 6 0 "[ . 1]"
1 60 LYS 5.661 0.450 4 0 "[ . 1]"
1 61 PHE 0.000 0.000 . 0 "[ . 1]"
1 62 SER 5.452 0.450 4 0 "[ . 1]"
1 63 GLU 1.397 0.194 10 0 "[ . 1]"
1 64 PHE 0.000 0.000 . 0 "[ . 1]"
1 65 TRP 0.000 0.000 . 0 "[ . 1]"
1 66 ASP 5.907 0.682 4 10 [-**+******]
1 67 LEU 0.000 0.000 . 0 "[ . 1]"
1 68 ASP 1.079 0.123 10 0 "[ . 1]"
1 70 GLU 4.408 0.470 4 0 "[ . 1]"
1 71 VAL 5.907 0.682 4 10 [-**+******]
1 72 ARG 0.000 0.000 . 0 "[ . 1]"
1 74 THR 6.896 0.470 4 0 "[ . 1]"
1 75 SER 1.310 0.137 4 0 "[ . 1]"
1 76 ALA 2.078 0.233 3 0 "[ . 1]"
1 77 VAL 0.000 0.000 . 0 "[ . 1]"
1 78 ALA 0.483 0.192 4 0 "[ . 1]"
1 79 ALA 0.289 0.079 9 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 GLU H 1 3 ALA H 4.640 . 5.400 4.188 3.977 4.585 . 0 0 "[ . 1]" 1
2 1 2 GLU HA 1 3 ALA H 3.260 . 3.910 2.207 2.148 2.348 . 0 0 "[ . 1]" 1
3 1 3 ALA H 1 4 GLU H 3.030 . 3.960 4.317 4.305 4.322 0.362 10 0 "[ . 1]" 1
4 1 3 ALA HA 1 4 GLU H 3.100 . 3.740 2.126 2.111 2.146 . 0 0 "[ . 1]" 1
5 1 3 ALA HA 1 5 ASP H 3.420 . 4.090 3.329 3.262 3.389 . 0 0 "[ . 1]" 1
6 1 4 GLU H 1 5 ASP H 3.130 . 3.770 2.575 2.533 2.620 . 0 0 "[ . 1]" 1
7 1 4 GLU HA 1 5 ASP H 3.530 . 4.200 3.411 3.339 3.450 . 0 0 "[ . 1]" 1
8 1 5 ASP H 1 6 ALA H 3.200 . 3.850 2.644 2.613 2.670 . 0 0 "[ . 1]" 1
9 1 5 ASP HA 1 6 ALA H 3.150 . 3.790 3.503 3.386 3.537 . 0 0 "[ . 1]" 1
10 1 6 ALA H 1 7 SER H 3.440 . 4.110 4.458 4.306 4.568 0.458 8 0 "[ . 1]" 1
11 1 6 ALA HA 1 7 SER H 2.720 . 3.330 2.158 2.076 2.399 . 0 0 "[ . 1]" 1
12 1 7 SER H 1 8 LEU H 3.700 . 4.390 4.516 4.502 4.523 0.133 8 0 "[ . 1]" 1
13 1 7 SER HA 1 8 LEU H 2.940 . 3.570 2.511 2.475 2.532 . 0 0 "[ . 1]" 1
14 1 8 LEU H 1 9 LEU H 3.090 . 3.730 2.848 2.829 2.865 . 0 0 "[ . 1]" 1
15 1 8 LEU HA 1 9 LEU H 3.280 . 3.930 3.291 3.275 3.300 . 0 0 "[ . 1]" 1
16 1 8 LEU HA 1 10 SER H 3.020 . 3.650 3.323 3.294 3.351 . 0 0 "[ . 1]" 1
17 1 8 LEU HA 1 11 PHE H 3.500 . 4.170 4.189 4.056 4.271 0.101 9 0 "[ . 1]" 1
18 1 9 LEU H 1 10 SER H 2.840 . 3.460 2.384 2.370 2.408 . 0 0 "[ . 1]" 1
19 1 9 LEU HA 1 12 MET H 3.620 . 4.300 3.732 3.670 3.807 . 0 0 "[ . 1]" 1
20 1 10 SER H 1 11 PHE H 2.780 . 3.390 2.953 2.861 2.983 . 0 0 "[ . 1]" 1
21 1 10 SER H 1 12 MET H 3.630 . 4.310 4.232 4.206 4.312 0.002 3 0 "[ . 1]" 1
22 1 10 SER HA 1 11 PHE H 3.160 . 3.810 3.536 3.530 3.540 . 0 0 "[ . 1]" 1
23 1 10 SER HA 1 12 MET H 3.320 . 3.980 4.552 4.517 4.593 0.613 9 10 [**-*****+*] 1
24 1 10 SER HA 1 13 GLN H 3.660 . 4.340 3.909 3.356 4.165 . 0 0 "[ . 1]" 1
25 1 11 PHE H 1 12 MET H 2.730 . 3.340 3.021 2.999 3.077 . 0 0 "[ . 1]" 1
26 1 12 MET H 1 13 GLN H 3.020 . 3.650 2.949 2.687 3.065 . 0 0 "[ . 1]" 1
27 1 12 MET HA 1 13 GLN H 3.900 . 4.600 3.548 3.534 3.558 . 0 0 "[ . 1]" 1
28 1 12 MET HA 1 16 MET H 3.270 . 3.920 3.920 3.776 3.980 0.060 9 0 "[ . 1]" 1
29 1 13 GLN H 1 14 GLY H 2.950 . 3.580 3.193 3.164 3.212 . 0 0 "[ . 1]" 1
30 1 13 GLN HA 1 14 GLY H 4.240 . 4.970 3.582 3.572 3.586 . 0 0 "[ . 1]" 1
31 1 14 GLY H 1 15 TYR H 2.690 . 3.300 2.626 2.607 2.642 . 0 0 "[ . 1]" 1
32 1 14 GLY QA 1 15 TYR H 3.400 . 4.060 2.746 2.721 2.787 . 0 0 "[ . 1]" 1
33 1 15 TYR H 1 16 MET H 2.900 . 3.520 3.118 3.032 3.166 . 0 0 "[ . 1]" 1
34 1 15 TYR HA 1 17 LYS H 2.750 . 3.360 4.067 4.021 4.132 0.772 3 10 [**+***-***] 1
35 1 15 TYR HA 1 19 ALA H 2.610 . 3.210 3.504 3.451 3.559 0.349 8 0 "[ . 1]" 1
36 1 16 MET H 1 17 LYS H 3.810 . 4.510 2.706 2.670 2.726 . 0 0 "[ . 1]" 1
37 1 16 MET HA 1 17 LYS H 3.170 . 3.820 3.508 3.497 3.522 . 0 0 "[ . 1]" 1
38 1 16 MET HA 1 20 THR H 2.920 . 3.550 3.843 3.770 3.902 0.352 8 0 "[ . 1]" 1
39 1 17 LYS H 1 18 HIS H 2.790 . 3.400 2.644 2.622 2.658 . 0 0 "[ . 1]" 1
40 1 17 LYS H 1 19 ALA H 5.050 . 5.850 4.197 4.131 4.247 . 0 0 "[ . 1]" 1
41 1 17 LYS HA 1 18 HIS H 3.800 . 4.500 3.541 3.529 3.552 . 0 0 "[ . 1]" 1
42 1 18 HIS H 1 19 ALA H 3.990 . 4.700 2.620 2.551 2.678 . 0 0 "[ . 1]" 1
43 1 18 HIS HA 1 19 ALA H 4.890 . 5.670 3.604 3.593 3.616 . 0 0 "[ . 1]" 1
44 1 19 ALA H 1 20 THR H 3.300 . 3.960 2.714 2.693 2.738 . 0 0 "[ . 1]" 1
45 1 19 ALA H 1 21 LYS H 4.790 . 5.560 4.151 4.114 4.217 . 0 0 "[ . 1]" 1
46 1 19 ALA HA 1 20 THR H 2.440 . 3.050 3.395 3.375 3.410 0.360 2 0 "[ . 1]" 1
47 1 19 ALA HA 1 21 LYS H 2.790 . 3.400 3.469 3.397 3.519 0.119 3 0 "[ . 1]" 1
48 1 19 ALA HA 1 22 THR H 2.370 . 2.980 3.265 3.211 3.313 0.333 8 0 "[ . 1]" 1
49 1 20 THR H 1 21 LYS H 3.160 . 3.800 2.502 2.470 2.554 . 0 0 "[ . 1]" 1
50 1 20 THR HA 1 21 LYS H 3.500 . 4.170 3.407 3.388 3.436 . 0 0 "[ . 1]" 1
51 1 20 THR HA 1 23 ALA H 2.970 . 3.600 3.735 3.705 3.799 0.199 5 0 "[ . 1]" 1
52 1 21 LYS H 1 22 THR H 5.060 . 5.860 2.547 2.504 2.575 . 0 0 "[ . 1]" 1
53 1 21 LYS HA 1 22 THR H 2.430 . 3.330 3.519 3.505 3.531 0.201 4 0 "[ . 1]" 1
54 1 22 THR H 1 23 ALA H 3.060 . 3.700 2.734 2.713 2.780 . 0 0 "[ . 1]" 1
55 1 22 THR H 1 24 LYS H 5.580 . 6.420 5.000 4.966 5.056 . 0 0 "[ . 1]" 1
56 1 22 THR HA 1 23 ALA H 2.700 . 3.310 3.383 3.378 3.392 0.082 1 0 "[ . 1]" 1
57 1 23 ALA H 1 24 LYS H 3.350 . 4.010 2.950 2.938 2.970 . 0 0 "[ . 1]" 1
58 1 23 ALA H 1 27 LEU H 4.220 . 4.950 5.542 5.511 5.567 0.617 9 10 [-*******+*] 1
59 1 23 ALA HA 1 24 LYS H 3.670 . 4.360 3.581 3.573 3.586 . 0 0 "[ . 1]" 1
60 1 24 LYS H 1 25 ASP H 3.990 . 4.700 3.191 3.165 3.209 . 0 0 "[ . 1]" 1
61 1 24 LYS HA 1 25 ASP H 3.590 . 4.270 3.483 3.477 3.487 . 0 0 "[ . 1]" 1
62 1 24 LYS HA 1 27 LEU H 4.170 . 4.900 3.291 3.261 3.340 . 0 0 "[ . 1]" 1
63 1 25 ASP H 1 26 ALA H 2.710 . 3.320 2.885 2.873 2.898 . 0 0 "[ . 1]" 1
64 1 25 ASP H 1 29 SER H 3.080 . 5.720 6.296 6.235 6.336 0.616 9 10 [-*******+*] 1
65 1 25 ASP HA 1 27 LEU H 4.870 . 5.650 4.443 4.387 4.501 . 0 0 "[ . 1]" 1
66 1 27 LEU H 1 28 SER H 2.680 . 3.290 2.762 2.733 2.784 . 0 0 "[ . 1]" 1
67 1 27 LEU H 1 29 SER H 3.180 . 3.830 3.863 3.840 3.879 0.049 9 0 "[ . 1]" 1
68 1 27 LEU HA 1 28 SER H 2.220 . 3.120 3.506 3.497 3.512 0.392 2 0 "[ . 1]" 1
69 1 27 LEU HA 1 29 SER H 2.160 . 3.760 3.823 3.804 3.857 0.097 1 0 "[ . 1]" 1
70 1 27 LEU HA 1 30 VAL H 2.880 . 3.500 3.662 3.617 3.700 0.200 1 0 "[ . 1]" 1
71 1 28 SER H 1 29 SER H 3.100 . 3.740 2.532 2.522 2.543 . 0 0 "[ . 1]" 1
72 1 29 SER H 1 30 VAL H 2.900 . 3.520 2.690 2.665 2.729 . 0 0 "[ . 1]" 1
73 1 29 SER HA 1 30 VAL H 4.100 . 4.820 3.289 3.270 3.309 . 0 0 "[ . 1]" 1
74 1 30 VAL H 1 31 GLN H 3.080 . 3.720 2.917 2.890 2.936 . 0 0 "[ . 1]" 1
75 1 30 VAL HA 1 31 GLN H 3.040 . 3.680 3.273 3.264 3.285 . 0 0 "[ . 1]" 1
76 1 31 GLN H 1 32 GLU H 4.110 . 4.830 2.873 2.853 2.887 . 0 0 "[ . 1]" 1
77 1 31 GLN HA 1 32 GLU H 3.900 . 4.600 3.393 3.373 3.406 . 0 0 "[ . 1]" 1
78 1 31 GLN HA 1 33 SER H 2.500 . 3.110 3.178 3.124 3.205 0.095 4 0 "[ . 1]" 1
79 1 31 GLN HA 1 34 GLN H 3.030 . 3.660 4.258 4.102 4.365 0.705 5 8 "[ *- +*****]" 1
80 1 32 GLU H 1 33 SER H 3.820 . 4.520 2.502 2.470 2.543 . 0 0 "[ . 1]" 1
81 1 33 SER H 1 34 GLN H 3.790 . 4.480 2.629 2.572 2.679 . 0 0 "[ . 1]" 1
82 1 33 SER HA 1 34 GLN H 2.740 . 3.350 3.402 3.374 3.426 0.076 10 0 "[ . 1]" 1
83 1 33 SER HA 1 35 VAL H 4.030 . 4.740 3.119 3.055 3.237 . 0 0 "[ . 1]" 1
84 1 34 GLN H 1 35 VAL H 2.560 . 3.170 2.831 2.741 2.898 . 0 0 "[ . 1]" 1
85 1 34 GLN HA 1 35 VAL H 2.830 . 3.450 3.398 3.378 3.431 . 0 0 "[ . 1]" 1
86 1 34 GLN HA 1 36 ALA H 3.340 . 4.000 3.077 3.016 3.157 . 0 0 "[ . 1]" 1
87 1 34 GLN HA 1 37 GLN H 4.540 . 5.300 4.177 3.972 4.464 . 0 0 "[ . 1]" 1
88 1 35 VAL H 1 36 ALA H 2.680 . 3.290 2.926 2.902 2.957 . 0 0 "[ . 1]" 1
89 1 35 VAL HA 1 36 ALA H 3.490 . 4.160 3.395 3.323 3.439 . 0 0 "[ . 1]" 1
90 1 35 VAL HA 1 38 GLN H 4.210 . 4.940 3.250 3.181 3.342 . 0 0 "[ . 1]" 1
91 1 36 ALA H 1 37 GLN H 2.460 . 3.070 3.065 3.027 3.091 0.021 10 0 "[ . 1]" 1
92 1 36 ALA HA 1 39 ALA H 3.140 . 3.780 3.506 3.339 3.622 . 0 0 "[ . 1]" 1
93 1 36 ALA HA 1 40 ARG H 2.670 . 3.280 3.658 3.547 3.751 0.471 3 0 "[ . 1]" 1
94 1 37 GLN H 1 38 GLN H 2.580 . 3.190 2.999 2.986 3.014 . 0 0 "[ . 1]" 1
95 1 38 GLN H 1 39 ALA H 2.910 . 3.530 2.830 2.754 2.913 . 0 0 "[ . 1]" 1
96 1 38 GLN HA 1 39 ALA H 3.510 . 4.180 3.542 3.533 3.553 . 0 0 "[ . 1]" 1
97 1 38 GLN HA 1 41 GLY H 3.850 . 4.550 3.579 3.514 3.664 . 0 0 "[ . 1]" 1
98 1 38 GLN HA 1 42 TRP H 3.790 . 4.490 4.591 4.530 4.665 0.175 4 0 "[ . 1]" 1
99 1 39 ALA H 1 40 ARG H 3.470 . 4.140 3.010 2.937 3.084 . 0 0 "[ . 1]" 1
100 1 39 ALA HA 1 40 ARG H 3.130 . 3.770 3.571 3.560 3.583 . 0 0 "[ . 1]" 1
101 1 39 ALA HA 1 41 GLY H 2.330 . 3.940 3.450 3.406 3.503 . 0 0 "[ . 1]" 1
102 1 39 ALA HA 1 42 TRP H 2.740 . 3.350 3.482 3.410 3.593 0.243 9 0 "[ . 1]" 1
103 1 40 ARG H 1 41 GLY H 3.290 . 3.950 2.623 2.584 2.679 . 0 0 "[ . 1]" 1
104 1 40 ARG HA 1 42 TRP H 3.380 . 4.040 4.774 4.697 4.804 0.764 7 10 [***-**+***] 1
105 1 41 GLY H 1 42 TRP H 3.740 . 4.430 2.593 2.527 2.653 . 0 0 "[ . 1]" 1
106 1 41 GLY QA 1 42 TRP H 2.980 . 3.610 2.457 2.441 2.478 . 0 0 "[ . 1]" 1
107 1 42 TRP H 1 43 VAL H 4.000 . 4.710 2.865 2.811 2.936 . 0 0 "[ . 1]" 1
108 1 43 VAL H 1 44 THR H 3.120 . 3.760 2.765 2.625 3.095 . 0 0 "[ . 1]" 1
109 1 43 VAL HA 1 44 THR H 3.900 . 4.600 3.526 3.500 3.561 . 0 0 "[ . 1]" 1
110 1 44 THR H 1 45 ASP H 3.030 . 3.660 2.725 2.694 2.796 . 0 0 "[ . 1]" 1
111 1 44 THR HA 1 45 ASP H 3.530 . 4.200 3.524 3.500 3.539 . 0 0 "[ . 1]" 1
112 1 45 ASP H 1 46 GLY H 3.790 . 4.490 2.834 2.632 3.013 . 0 0 "[ . 1]" 1
113 1 46 GLY H 1 47 PHE H 2.980 . 3.610 2.843 2.755 2.912 . 0 0 "[ . 1]" 1
114 1 46 GLY QA 1 47 PHE H 4.690 . 5.460 2.608 2.589 2.628 . 0 0 "[ . 1]" 1
115 1 47 PHE H 1 48 SER H 3.140 . 3.780 2.759 2.728 2.793 . 0 0 "[ . 1]" 1
116 1 47 PHE HA 1 48 SER H 3.680 . 4.370 3.469 3.415 3.547 . 0 0 "[ . 1]" 1
117 1 48 SER H 1 49 SER H 3.030 . 3.660 2.860 2.838 2.892 . 0 0 "[ . 1]" 1
118 1 49 SER H 1 50 LEU H 3.350 . 4.010 2.839 2.808 2.864 . 0 0 "[ . 1]" 1
119 1 49 SER HA 1 50 LEU H 3.200 . 3.850 3.403 3.372 3.434 . 0 0 "[ . 1]" 1
120 1 49 SER HA 1 52 ASP H 3.800 . 4.500 3.585 3.454 4.024 . 0 0 "[ . 1]" 1
121 1 49 SER HA 1 53 TYR H 4.730 . 5.500 4.643 4.430 5.179 . 0 0 "[ . 1]" 1
122 1 50 LEU H 1 51 LYS H 3.010 . 3.640 2.302 2.278 2.331 . 0 0 "[ . 1]" 1
123 1 51 LYS H 1 52 ASP H 2.680 . 3.290 2.761 2.647 3.086 . 0 0 "[ . 1]" 1
124 1 51 LYS HA 1 52 ASP H 3.800 . 4.500 3.531 3.492 3.550 . 0 0 "[ . 1]" 1
125 1 52 ASP H 1 53 TYR H 3.060 . 3.700 2.990 2.915 3.091 . 0 0 "[ . 1]" 1
126 1 52 ASP HA 1 53 TYR H 3.210 . 3.860 3.571 3.562 3.577 . 0 0 "[ . 1]" 1
127 1 52 ASP HA 1 54 TRP H 5.030 . 5.820 4.667 4.405 4.802 . 0 0 "[ . 1]" 1
128 1 52 ASP HA 1 55 SER H 3.400 . 4.060 3.934 3.562 4.111 0.051 8 0 "[ . 1]" 1
129 1 52 ASP HA 1 56 THR H 3.420 . 4.090 4.178 4.103 4.229 0.139 10 0 "[ . 1]" 1
130 1 53 TYR H 1 54 TRP H 4.680 . 5.450 2.800 2.783 2.843 . 0 0 "[ . 1]" 1
131 1 53 TYR HA 1 55 SER H 4.110 . 4.830 4.911 4.832 4.972 0.142 9 0 "[ . 1]" 1
132 1 54 TRP H 1 55 SER H 2.990 . 3.620 2.804 2.661 2.949 . 0 0 "[ . 1]" 1
133 1 55 SER H 1 56 THR H 2.740 . 3.350 2.801 2.770 2.843 . 0 0 "[ . 1]" 1
134 1 55 SER HA 1 56 THR H 4.000 . 4.710 3.503 3.493 3.527 . 0 0 "[ . 1]" 1
135 1 55 SER HA 1 58 LYS H 4.090 . 4.810 4.769 4.637 4.929 0.119 2 0 "[ . 1]" 1
136 1 56 THR H 1 57 VAL H 2.870 . 3.490 2.972 2.928 3.060 . 0 0 "[ . 1]" 1
137 1 56 THR HA 1 57 VAL H 4.710 . 5.480 3.558 3.553 3.567 . 0 0 "[ . 1]" 1
138 1 56 THR HA 1 59 ASP H 4.090 . 4.810 4.086 3.988 4.260 . 0 0 "[ . 1]" 1
139 1 57 VAL H 1 58 LYS H 3.050 . 3.690 3.281 3.233 3.326 . 0 0 "[ . 1]" 1
140 1 58 LYS H 1 59 ASP H 3.020 . 4.650 3.165 3.094 3.219 . 0 0 "[ . 1]" 1
141 1 58 LYS HA 1 59 ASP H 6.360 . 7.260 3.572 3.562 3.579 . 0 0 "[ . 1]" 1
142 1 59 ASP H 1 60 LYS H 2.670 . 3.280 2.782 2.765 2.794 . 0 0 "[ . 1]" 1
143 1 59 ASP HA 1 62 SER H 3.240 . 3.890 4.009 3.958 4.052 0.162 6 0 "[ . 1]" 1
144 1 60 LYS H 1 61 PHE H 2.690 . 3.300 2.651 2.639 2.664 . 0 0 "[ . 1]" 1
145 1 60 LYS HA 1 62 SER H 2.040 . 2.940 3.366 3.312 3.390 0.450 4 0 "[ . 1]" 1
146 1 60 LYS HA 1 63 GLU H 2.380 . 2.990 3.130 3.075 3.184 0.194 10 0 "[ . 1]" 1
147 1 60 LYS HA 1 64 PHE H 4.570 . 5.330 3.859 3.780 3.955 . 0 0 "[ . 1]" 1
148 1 61 PHE H 1 62 SER H 2.560 . 3.260 2.519 2.489 2.555 . 0 0 "[ . 1]" 1
149 1 61 PHE HA 1 62 SER H 3.310 . 3.970 3.444 3.436 3.453 . 0 0 "[ . 1]" 1
150 1 61 PHE HA 1 64 PHE H 3.060 . 3.700 3.557 3.462 3.638 . 0 0 "[ . 1]" 1
151 1 62 SER H 1 63 GLU H 3.340 . 4.000 2.648 2.612 2.677 . 0 0 "[ . 1]" 1
152 1 63 GLU H 1 64 PHE H 2.560 . 3.170 2.521 2.485 2.544 . 0 0 "[ . 1]" 1
153 1 63 GLU HA 1 64 PHE H 4.020 . 4.730 3.523 3.509 3.540 . 0 0 "[ . 1]" 1
154 1 63 GLU HA 1 66 ASP H 4.500 . 5.250 3.430 3.343 3.608 . 0 0 "[ . 1]" 1
155 1 64 PHE H 1 65 TRP H 2.940 . 3.570 2.790 2.769 2.817 . 0 0 "[ . 1]" 1
156 1 64 PHE HA 1 65 TRP H 3.870 . 4.570 3.342 3.302 3.373 . 0 0 "[ . 1]" 1
157 1 65 TRP H 1 66 ASP H 3.180 . 3.830 2.541 2.516 2.569 . 0 0 "[ . 1]" 1
158 1 65 TRP HA 1 66 ASP H 3.130 . 3.770 3.570 3.568 3.572 . 0 0 "[ . 1]" 1
159 1 66 ASP H 1 67 LEU H 3.930 . 4.640 4.401 4.327 4.585 . 0 0 "[ . 1]" 1
160 1 66 ASP HA 1 67 LEU H 3.620 . 4.300 2.119 2.078 2.272 . 0 0 "[ . 1]" 1
161 1 66 ASP HA 1 71 VAL H 4.750 . 7.220 7.811 7.732 7.902 0.682 4 10 [-**+******] 1
162 1 67 LEU H 1 68 ASP H 4.870 . 5.650 4.408 4.329 4.438 . 0 0 "[ . 1]" 1
163 1 67 LEU HA 1 68 ASP H 4.450 . 5.200 2.663 2.636 2.678 . 0 0 "[ . 1]" 1
164 1 68 ASP HA 1 70 GLU H 3.190 . 3.840 3.948 3.929 3.963 0.123 10 0 "[ . 1]" 1
165 1 70 GLU H 1 71 VAL H 4.230 . 4.960 4.073 4.061 4.101 . 0 0 "[ . 1]" 1
166 1 70 GLU HA 1 71 VAL H 2.980 . 3.610 2.137 2.087 2.151 . 0 0 "[ . 1]" 1
167 1 70 GLU HA 1 74 THR H 3.070 . 8.710 9.043 8.985 9.180 0.470 4 0 "[ . 1]" 1
168 1 71 VAL H 1 72 ARG H 3.400 . 4.060 3.984 3.970 3.998 . 0 0 "[ . 1]" 1
169 1 71 VAL HA 1 72 ARG H 2.700 . 3.310 2.275 2.251 2.292 . 0 0 "[ . 1]" 1
170 1 74 THR H 1 75 SER H 3.100 . 3.740 2.774 2.747 2.831 . 0 0 "[ . 1]" 1
171 1 74 THR H 1 76 ALA H 3.580 . 4.260 3.692 3.640 3.758 . 0 0 "[ . 1]" 1
172 1 74 THR HA 1 75 SER H 2.790 . 3.410 3.540 3.531 3.547 0.137 4 0 "[ . 1]" 1
173 1 74 THR HA 1 76 ALA H 3.600 . 4.280 4.459 4.397 4.513 0.233 3 0 "[ . 1]" 1
174 1 74 THR HA 1 78 ALA H 3.190 . 3.840 3.886 3.824 4.032 0.192 4 0 "[ . 1]" 1
175 1 75 SER H 1 76 ALA H 3.130 . 3.770 2.746 2.695 2.767 . 0 0 "[ . 1]" 1
176 1 75 SER H 1 77 VAL H 6.230 . 7.120 4.823 4.751 4.969 . 0 0 "[ . 1]" 1
177 1 75 SER H 1 78 ALA H 4.230 . 4.960 4.831 4.759 4.968 0.008 10 0 "[ . 1]" 1
178 1 75 SER HA 1 76 ALA H 3.540 . 4.220 3.545 3.529 3.550 . 0 0 "[ . 1]" 1
179 1 76 ALA H 1 77 VAL H 2.780 . 3.390 3.006 2.950 3.099 . 0 0 "[ . 1]" 1
180 1 76 ALA HA 1 77 VAL H 3.180 . 3.830 3.567 3.557 3.581 . 0 0 "[ . 1]" 1
181 1 76 ALA HA 1 79 ALA H 3.000 . 3.630 3.656 3.619 3.709 0.079 9 0 "[ . 1]" 1
182 1 77 VAL H 1 78 ALA H 2.800 . 3.420 2.813 2.793 2.824 . 0 0 "[ . 1]" 1
183 1 77 VAL HA 1 78 ALA H 5.510 . 6.340 3.581 3.574 3.591 . 0 0 "[ . 1]" 1
184 1 78 ALA H 1 79 ALA H 2.600 . 3.210 2.601 2.551 2.688 . 0 0 "[ . 1]" 1
185 1 78 ALA HA 1 79 ALA H 3.100 . 3.740 3.398 3.320 3.551 . 0 0 "[ . 1]" 1
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