NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
568000 |
2lzy   |
18784 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lzy
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 549
_Distance_constraint_stats_list.Viol_count 1213
_Distance_constraint_stats_list.Viol_total 848.874
_Distance_constraint_stats_list.Viol_max 0.274
_Distance_constraint_stats_list.Viol_rms 0.0187
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0350
_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 1 PCA 4.712 0.194 14 0 "[ . 1 . 2]"
1 2 ASP 1.108 0.069 17 0 "[ . 1 . 2]"
1 3 CYS 3.479 0.069 17 0 "[ . 1 . 2]"
1 4 PRO 2.392 0.057 11 0 "[ . 1 . 2]"
1 5 GLY 0.013 0.004 5 0 "[ . 1 . 2]"
1 6 GLU 5.755 0.274 18 0 "[ . 1 . 2]"
1 7 GLY 4.784 0.274 18 0 "[ . 1 . 2]"
1 8 GLU 0.041 0.010 14 0 "[ . 1 . 2]"
1 9 GLN 0.716 0.037 17 0 "[ . 1 . 2]"
1 10 CYS 1.505 0.037 4 0 "[ . 1 . 2]"
1 11 ASP 0.122 0.006 17 0 "[ . 1 . 2]"
1 12 VAL 0.637 0.018 6 0 "[ . 1 . 2]"
1 13 GLU 1.024 0.030 13 0 "[ . 1 . 2]"
1 14 PHE 1.561 0.030 13 0 "[ . 1 . 2]"
1 15 ASN 0.250 0.017 1 0 "[ . 1 . 2]"
1 16 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 1.511 0.057 11 0 "[ . 1 . 2]"
1 18 CYS 0.397 0.040 18 0 "[ . 1 . 2]"
1 19 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 2.166 0.040 13 0 "[ . 1 . 2]"
1 22 THR 3.836 0.059 11 0 "[ . 1 . 2]"
1 23 CYS 1.271 0.059 11 0 "[ . 1 . 2]"
1 24 ILE 6.534 0.095 16 0 "[ . 1 . 2]"
1 25 PRO 3.460 0.062 11 0 "[ . 1 . 2]"
1 26 GLY 2.565 0.130 4 0 "[ . 1 . 2]"
1 27 ASP 6.810 0.197 14 0 "[ . 1 . 2]"
1 28 PRO 7.726 0.197 14 0 "[ . 1 . 2]"
1 29 TYR 3.456 0.135 18 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ILE 1.477 0.039 15 0 "[ . 1 . 2]"
1 32 CYS 1.968 0.029 13 0 "[ . 1 . 2]"
1 33 TYR 7.430 0.095 16 0 "[ . 1 . 2]"
1 34 ILE 0.804 0.041 14 0 "[ . 1 . 2]"
1 35 ILE 0.276 0.007 11 0 "[ . 1 . 2]"
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 1 PCA HA 1 1 PCA HG2 3.800 . 3.800 3.993 3.992 3.994 0.194 14 0 "[ . 1 . 2]" 1
2 1 1 PCA HA 1 1 PCA HG3 3.800 . 3.800 3.629 3.626 3.633 . 0 0 "[ . 1 . 2]" 1
3 1 1 PCA HA 1 2 ASP H 3.300 . 3.300 2.361 2.234 2.421 . 0 0 "[ . 1 . 2]" 1
4 1 1 PCA HA 1 3 CYS H 5.500 . 5.500 5.527 5.519 5.534 0.034 12 0 "[ . 1 . 2]" 1
5 1 1 PCA HB2 1 14 PHE HZ 5.500 . 6.500 5.299 5.259 5.351 . 0 0 "[ . 1 . 2]" 1
6 1 1 PCA HB3 1 14 PHE HZ 5.500 . 6.500 6.514 6.511 6.516 0.016 13 0 "[ . 1 . 2]" 1
7 1 1 PCA HG2 1 14 PHE HZ 5.500 . 6.500 6.502 6.500 6.505 0.005 17 0 "[ . 1 . 2]" 1
8 1 1 PCA HG3 1 14 PHE HZ 5.500 . 6.500 5.167 5.131 5.218 . 0 0 "[ . 1 . 2]" 1
9 1 2 ASP H 1 2 ASP HB2 3.740 . 3.740 2.605 2.478 3.707 . 0 0 "[ . 1 . 2]" 1
10 1 2 ASP H 1 2 ASP HB3 3.740 . 3.740 3.541 2.818 3.739 . 0 0 "[ . 1 . 2]" 1
11 1 2 ASP H 1 3 CYS H 3.920 . 3.920 3.975 3.963 3.989 0.069 17 0 "[ . 1 . 2]" 1
12 1 2 ASP HA 1 3 CYS H 3.130 . 3.130 2.162 2.144 2.170 . 0 0 "[ . 1 . 2]" 1
13 1 2 ASP HB2 1 3 CYS H 4.780 . 4.780 4.487 3.925 4.589 . 0 0 "[ . 1 . 2]" 1
14 1 2 ASP HB3 1 3 CYS H 4.780 . 4.780 3.992 3.841 4.422 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS H 1 3 CYS QB 3.690 . 3.690 2.557 2.429 2.701 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS H 1 4 PRO HD2 4.820 . 4.820 4.864 4.854 4.871 0.051 6 0 "[ . 1 . 2]" 1
17 1 3 CYS H 1 4 PRO HD3 5.120 . 5.120 5.109 5.091 5.120 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS HA 1 4 PRO HD2 3.050 . 3.050 2.340 2.333 2.349 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HA 1 4 PRO HD3 2.850 . 2.850 2.390 2.366 2.398 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS HA 1 4 PRO HG2 4.780 . 4.780 4.494 4.485 4.502 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS HA 1 4 PRO HG3 4.590 . 4.590 4.509 4.498 4.515 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS HA 1 18 CYS H 4.980 . 4.980 4.771 4.540 4.985 0.005 7 0 "[ . 1 . 2]" 1
23 1 3 CYS QB 1 4 PRO HD2 3.130 . 3.130 2.250 2.222 2.278 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS QB 1 4 PRO HD3 3.590 . 3.590 3.563 3.555 3.576 . 0 0 "[ . 1 . 2]" 1
25 1 3 CYS QB 1 4 PRO HG2 4.190 . 4.190 3.886 3.848 3.918 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS QB 1 17 CYS HA 3.810 . 3.810 3.772 3.699 3.823 0.013 19 0 "[ . 1 . 2]" 1
27 1 3 CYS QB 1 18 CYS H 3.580 . 3.580 2.525 2.323 2.715 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS QB 1 18 CYS HA 4.250 . 4.250 4.195 4.103 4.290 0.040 18 0 "[ . 1 . 2]" 1
29 1 3 CYS HB2 1 4 PRO HD2 3.720 . 3.720 3.035 2.303 3.767 0.047 13 0 "[ . 1 . 2]" 1
30 1 3 CYS HB3 1 4 PRO HD2 3.720 . 3.720 2.851 2.238 3.471 . 0 0 "[ . 1 . 2]" 1
31 1 4 PRO HA 1 5 GLY H 2.780 . 2.780 2.368 2.347 2.386 . 0 0 "[ . 1 . 2]" 1
32 1 4 PRO HA 1 5 GLY QA 4.490 . 4.490 3.934 3.928 3.939 . 0 0 "[ . 1 . 2]" 1
33 1 4 PRO QB 1 15 ASN HD21 5.500 . 5.500 3.417 3.237 3.574 . 0 0 "[ . 1 . 2]" 1
34 1 4 PRO QB 1 15 ASN HD22 5.500 . 5.500 2.472 2.299 2.559 . 0 0 "[ . 1 . 2]" 1
35 1 4 PRO QB 1 17 CYS HA 4.150 . 4.150 4.098 4.029 4.168 0.018 14 0 "[ . 1 . 2]" 1
36 1 4 PRO HD2 1 17 CYS HA 3.260 . 3.260 3.163 3.071 3.232 . 0 0 "[ . 1 . 2]" 1
37 1 4 PRO HD2 1 18 CYS H 4.020 . 4.020 3.305 3.064 3.521 . 0 0 "[ . 1 . 2]" 1
38 1 4 PRO HD3 1 15 ASN HD21 5.210 . 5.210 3.147 2.900 3.564 . 0 0 "[ . 1 . 2]" 1
39 1 4 PRO HD3 1 15 ASN QD 4.440 . 4.440 2.206 1.946 2.611 . 0 0 "[ . 1 . 2]" 1
40 1 4 PRO HD3 1 15 ASN HD22 5.210 . 5.210 2.255 1.977 2.685 . 0 0 "[ . 1 . 2]" 1
41 1 4 PRO HD3 1 17 CYS HA 4.640 . 4.640 4.602 4.530 4.655 0.015 6 0 "[ . 1 . 2]" 1
42 1 4 PRO HD3 1 18 CYS H 5.340 . 5.340 5.038 4.837 5.214 . 0 0 "[ . 1 . 2]" 1
43 1 4 PRO HG2 1 15 ASN HD21 4.550 . 4.550 4.121 4.022 4.305 . 0 0 "[ . 1 . 2]" 1
44 1 4 PRO HG2 1 15 ASN HD22 4.550 . 4.550 4.013 3.954 4.125 . 0 0 "[ . 1 . 2]" 1
45 1 4 PRO HG2 1 17 CYS H 4.470 . 4.470 4.309 4.251 4.408 . 0 0 "[ . 1 . 2]" 1
46 1 4 PRO HG2 1 17 CYS HA 3.210 . 3.210 2.240 2.203 2.277 . 0 0 "[ . 1 . 2]" 1
47 1 4 PRO HG2 1 17 CYS HB3 4.250 . 4.250 3.967 3.900 4.002 . 0 0 "[ . 1 . 2]" 1
48 1 4 PRO HG3 1 10 CYS HA 4.430 . 4.430 3.190 3.080 3.441 . 0 0 "[ . 1 . 2]" 1
49 1 4 PRO HG3 1 15 ASN QD 5.340 . 5.340 2.149 2.105 2.236 . 0 0 "[ . 1 . 2]" 1
50 1 4 PRO HG3 1 17 CYS H 5.500 . 5.500 4.892 4.795 4.961 . 0 0 "[ . 1 . 2]" 1
51 1 4 PRO HG3 1 17 CYS HA 3.660 . 3.660 3.700 3.683 3.717 0.057 11 0 "[ . 1 . 2]" 1
52 1 5 GLY H 1 6 GLU H 5.150 . 5.150 4.305 4.265 4.375 . 0 0 "[ . 1 . 2]" 1
53 1 5 GLY H 1 8 GLU QG 4.190 . 4.190 3.996 3.294 4.194 0.004 5 0 "[ . 1 . 2]" 1
54 1 5 GLY QA 1 6 GLU H 2.600 . 2.600 2.251 2.242 2.269 . 0 0 "[ . 1 . 2]" 1
55 1 5 GLY QA 1 19 PRO QD 4.310 . 4.310 3.490 3.197 3.819 . 0 0 "[ . 1 . 2]" 1
56 1 5 GLY QA 1 19 PRO QG 4.300 . 4.300 2.446 2.261 2.715 . 0 0 "[ . 1 . 2]" 1
57 1 5 GLY HA2 1 6 GLU H 2.990 . 2.990 2.818 2.737 2.858 . 0 0 "[ . 1 . 2]" 1
58 1 5 GLY HA3 1 6 GLU H 2.990 . 2.990 2.368 2.343 2.422 . 0 0 "[ . 1 . 2]" 1
59 1 6 GLU H 1 6 GLU QB 2.620 . 2.620 2.272 2.251 2.281 . 0 0 "[ . 1 . 2]" 1
60 1 6 GLU H 1 6 GLU HG2 4.710 . 4.710 4.529 4.516 4.545 . 0 0 "[ . 1 . 2]" 1
61 1 6 GLU H 1 6 GLU HG3 4.710 . 4.710 4.451 4.401 4.483 . 0 0 "[ . 1 . 2]" 1
62 1 6 GLU H 1 7 GLY H 4.580 . 4.580 4.494 4.490 4.500 . 0 0 "[ . 1 . 2]" 1
63 1 6 GLU H 1 8 GLU H 5.500 . 5.500 5.224 4.671 5.409 . 0 0 "[ . 1 . 2]" 1
64 1 6 GLU H 1 8 GLU HB2 5.210 . 5.210 5.120 5.060 5.160 . 0 0 "[ . 1 . 2]" 1
65 1 6 GLU H 1 21 LEU MD1 4.770 . 4.770 4.698 4.611 4.770 0.000 15 0 "[ . 1 . 2]" 1
66 1 6 GLU H 1 21 LEU MD2 3.520 . 3.520 3.542 3.540 3.548 0.028 18 0 "[ . 1 . 2]" 1
67 1 6 GLU HA 1 6 GLU HG2 3.320 . 3.320 3.006 2.962 3.047 . 0 0 "[ . 1 . 2]" 1
68 1 6 GLU HA 1 6 GLU HG3 3.630 . 3.630 2.530 2.502 2.547 . 0 0 "[ . 1 . 2]" 1
69 1 6 GLU HA 1 7 GLY H 2.600 . 2.600 2.132 2.130 2.134 . 0 0 "[ . 1 . 2]" 1
70 1 6 GLU HA 1 8 GLU H 4.370 . 4.370 3.677 3.460 3.753 . 0 0 "[ . 1 . 2]" 1
71 1 6 GLU HA 1 21 LEU HB3 5.500 . 5.500 3.910 3.888 3.930 . 0 0 "[ . 1 . 2]" 1
72 1 6 GLU HA 1 21 LEU MD1 3.480 . 3.480 3.504 3.493 3.511 0.031 6 0 "[ . 1 . 2]" 1
73 1 6 GLU HA 1 21 LEU MD2 3.530 . 3.530 3.412 3.354 3.500 . 0 0 "[ . 1 . 2]" 1
74 1 6 GLU HA 1 32 CYS HB3 3.860 . 3.860 2.917 2.888 2.937 . 0 0 "[ . 1 . 2]" 1
75 1 6 GLU HA 1 33 TYR HA 5.120 . 5.120 4.702 4.626 4.754 . 0 0 "[ . 1 . 2]" 1
76 1 6 GLU QB 1 7 GLY H 4.080 . 4.080 3.804 3.788 3.812 . 0 0 "[ . 1 . 2]" 1
77 1 6 GLU QB 1 21 LEU MD1 3.360 . 3.360 2.643 2.592 2.681 . 0 0 "[ . 1 . 2]" 1
78 1 6 GLU QB 1 21 LEU MD2 3.330 . 3.330 2.513 2.377 2.668 . 0 0 "[ . 1 . 2]" 1
79 1 6 GLU QB 1 32 CYS HB3 4.640 . 4.640 4.654 4.645 4.662 0.022 14 0 "[ . 1 . 2]" 1
80 1 6 GLU QB 1 33 TYR HA 5.500 . 5.500 5.425 5.358 5.482 . 0 0 "[ . 1 . 2]" 1
81 1 6 GLU HG2 1 7 GLY H 3.740 . 3.740 3.225 3.164 3.254 . 0 0 "[ . 1 . 2]" 1
82 1 6 GLU HG2 1 33 TYR HA 4.280 . 4.280 4.104 3.941 4.252 . 0 0 "[ . 1 . 2]" 1
83 1 6 GLU HG2 1 33 TYR QD 5.500 . 5.500 5.464 5.348 5.563 0.063 15 0 "[ . 1 . 2]" 1
84 1 6 GLU HG3 1 7 GLY H 4.510 . 4.510 3.488 3.443 3.543 . 0 0 "[ . 1 . 2]" 1
85 1 6 GLU HG3 1 7 GLY QA 4.420 . 4.420 4.620 4.549 4.694 0.274 18 0 "[ . 1 . 2]" 1
86 1 6 GLU HG3 1 33 TYR HA 5.130 . 5.130 3.586 3.520 3.636 . 0 0 "[ . 1 . 2]" 1
87 1 7 GLY H 1 8 GLU H 3.360 . 3.360 2.308 2.263 2.376 . 0 0 "[ . 1 . 2]" 1
88 1 7 GLY H 1 8 GLU HB2 4.930 . 4.930 4.544 4.405 4.721 . 0 0 "[ . 1 . 2]" 1
89 1 7 GLY H 1 31 ILE MG 3.590 . 3.590 3.307 3.201 3.373 . 0 0 "[ . 1 . 2]" 1
90 1 7 GLY H 1 32 CYS H 4.610 . 4.610 3.503 3.444 3.542 . 0 0 "[ . 1 . 2]" 1
91 1 7 GLY H 1 32 CYS HA 4.570 . 4.570 4.594 4.587 4.599 0.029 13 0 "[ . 1 . 2]" 1
92 1 7 GLY H 1 32 CYS HB2 3.780 . 3.780 2.446 2.407 2.508 . 0 0 "[ . 1 . 2]" 1
93 1 7 GLY H 1 32 CYS HB3 3.570 . 3.570 3.585 3.578 3.592 0.022 8 0 "[ . 1 . 2]" 1
94 1 7 GLY QA 1 31 ILE MG 4.560 . 4.560 2.671 2.629 2.716 . 0 0 "[ . 1 . 2]" 1
95 1 8 GLU H 1 8 GLU HB2 3.020 . 3.020 2.743 2.464 2.853 . 0 0 "[ . 1 . 2]" 1
96 1 8 GLU H 1 8 GLU HB3 3.030 . 3.030 2.966 2.834 3.037 0.007 20 0 "[ . 1 . 2]" 1
97 1 8 GLU H 1 8 GLU QG 4.730 . 4.730 4.127 3.996 4.272 . 0 0 "[ . 1 . 2]" 1
98 1 8 GLU H 1 9 GLN H 4.770 . 4.770 4.482 4.458 4.560 . 0 0 "[ . 1 . 2]" 1
99 1 8 GLU H 1 9 GLN HA 5.500 . 5.500 5.088 5.006 5.362 . 0 0 "[ . 1 . 2]" 1
100 1 8 GLU H 1 31 ILE HA 5.500 . 5.500 4.522 4.346 5.102 . 0 0 "[ . 1 . 2]" 1
101 1 8 GLU H 1 31 ILE MD 5.500 . 5.500 5.009 4.875 5.421 . 0 0 "[ . 1 . 2]" 1
102 1 8 GLU H 1 31 ILE MG 4.160 . 4.160 2.937 2.775 3.415 . 0 0 "[ . 1 . 2]" 1
103 1 8 GLU H 1 32 CYS H 3.850 . 3.850 2.773 2.589 3.366 . 0 0 "[ . 1 . 2]" 1
104 1 8 GLU H 1 32 CYS HB2 3.790 . 3.790 2.469 2.390 2.673 . 0 0 "[ . 1 . 2]" 1
105 1 8 GLU H 1 32 CYS HB3 4.480 . 4.480 4.202 4.135 4.339 . 0 0 "[ . 1 . 2]" 1
106 1 8 GLU HA 1 8 GLU HB2 2.790 . 2.790 2.665 2.648 2.702 . 0 0 "[ . 1 . 2]" 1
107 1 8 GLU HA 1 8 GLU QG 3.030 . 3.030 2.307 2.197 2.548 . 0 0 "[ . 1 . 2]" 1
108 1 8 GLU HA 1 9 GLN H 2.700 . 2.700 2.450 2.410 2.460 . 0 0 "[ . 1 . 2]" 1
109 1 8 GLU HA 1 9 GLN HB2 5.500 . 5.500 4.353 4.336 4.359 . 0 0 "[ . 1 . 2]" 1
110 1 8 GLU HA 1 9 GLN QB 4.660 . 4.660 4.122 4.112 4.130 . 0 0 "[ . 1 . 2]" 1
111 1 8 GLU HA 1 9 GLN HB3 5.500 . 5.500 5.101 5.059 5.118 . 0 0 "[ . 1 . 2]" 1
112 1 8 GLU HA 1 31 ILE MG 4.770 . 4.770 3.471 3.402 3.629 . 0 0 "[ . 1 . 2]" 1
113 1 8 GLU HB2 1 9 GLN H 4.060 . 4.060 3.987 3.967 4.053 . 0 0 "[ . 1 . 2]" 1
114 1 8 GLU HB2 1 31 ILE MG 5.500 . 5.500 4.880 4.806 5.042 . 0 0 "[ . 1 . 2]" 1
115 1 8 GLU HB2 1 32 CYS H 5.500 . 5.500 5.083 4.919 5.284 . 0 0 "[ . 1 . 2]" 1
116 1 8 GLU HB3 1 9 GLN H 3.710 . 3.710 3.168 3.135 3.238 . 0 0 "[ . 1 . 2]" 1
117 1 8 GLU HB3 1 32 CYS H 5.300 . 5.300 4.360 4.281 4.474 . 0 0 "[ . 1 . 2]" 1
118 1 8 GLU QG 1 9 GLN H 2.780 . 2.780 1.998 1.805 2.790 0.010 14 0 "[ . 1 . 2]" 1
119 1 9 GLN H 1 9 GLN HB2 3.900 . 3.900 2.440 2.430 2.452 . 0 0 "[ . 1 . 2]" 1
120 1 9 GLN H 1 9 GLN QB 3.310 . 3.310 2.267 2.263 2.272 . 0 0 "[ . 1 . 2]" 1
121 1 9 GLN H 1 9 GLN HB3 3.900 . 3.900 2.693 2.682 2.705 . 0 0 "[ . 1 . 2]" 1
122 1 9 GLN H 1 9 GLN HE21 5.500 . 5.500 5.389 5.241 5.505 0.005 3 0 "[ . 1 . 2]" 1
123 1 9 GLN H 1 31 ILE MD 5.190 . 5.190 3.972 3.917 4.059 . 0 0 "[ . 1 . 2]" 1
124 1 9 GLN H 1 31 ILE MG 4.970 . 4.970 4.092 4.027 4.157 . 0 0 "[ . 1 . 2]" 1
125 1 9 GLN HA 1 9 GLN HG2 3.120 . 3.120 2.905 2.884 2.943 . 0 0 "[ . 1 . 2]" 1
126 1 9 GLN HA 1 9 GLN HG3 3.200 . 3.200 2.501 2.475 2.516 . 0 0 "[ . 1 . 2]" 1
127 1 9 GLN HA 1 10 CYS H 2.540 . 2.540 2.141 2.132 2.170 . 0 0 "[ . 1 . 2]" 1
128 1 9 GLN HA 1 31 ILE MD 3.290 . 3.290 2.222 2.212 2.233 . 0 0 "[ . 1 . 2]" 1
129 1 9 GLN HB2 1 9 GLN HE21 4.190 . 4.190 3.424 2.839 3.906 . 0 0 "[ . 1 . 2]" 1
130 1 9 GLN HB2 1 9 GLN HE22 4.670 . 4.670 4.156 3.846 4.406 . 0 0 "[ . 1 . 2]" 1
131 1 9 GLN HB3 1 9 GLN HE21 4.190 . 4.190 3.294 2.817 3.884 . 0 0 "[ . 1 . 2]" 1
132 1 9 GLN HB3 1 9 GLN HE22 4.670 . 4.670 4.059 3.814 4.375 . 0 0 "[ . 1 . 2]" 1
133 1 9 GLN HE21 1 10 CYS H 5.500 . 5.500 5.184 4.737 5.509 0.009 13 0 "[ . 1 . 2]" 1
134 1 9 GLN HG2 1 10 CYS H 3.200 . 3.200 2.837 2.684 2.908 . 0 0 "[ . 1 . 2]" 1
135 1 9 GLN HG2 1 10 CYS HA 4.160 . 4.160 4.192 4.186 4.197 0.037 17 0 "[ . 1 . 2]" 1
136 1 10 CYS H 1 10 CYS QB 3.650 . 3.650 3.086 3.075 3.101 . 0 0 "[ . 1 . 2]" 1
137 1 10 CYS H 1 11 ASP H 5.140 . 5.140 4.294 4.277 4.308 . 0 0 "[ . 1 . 2]" 1
138 1 10 CYS H 1 11 ASP HA 5.240 . 5.240 4.777 4.758 4.798 . 0 0 "[ . 1 . 2]" 1
139 1 10 CYS H 1 29 TYR HA 5.010 . 5.010 5.020 5.014 5.028 0.018 3 0 "[ . 1 . 2]" 1
140 1 10 CYS H 1 29 TYR QD 5.500 . 5.500 5.113 5.090 5.129 . 0 0 "[ . 1 . 2]" 1
141 1 10 CYS H 1 30 GLY QA 4.980 . 4.980 3.779 3.768 3.801 . 0 0 "[ . 1 . 2]" 1
142 1 10 CYS H 1 31 ILE HB 5.500 . 5.500 5.532 5.526 5.537 0.037 4 0 "[ . 1 . 2]" 1
143 1 10 CYS H 1 31 ILE MD 5.400 . 5.400 3.240 3.208 3.254 . 0 0 "[ . 1 . 2]" 1
144 1 10 CYS H 1 31 ILE HG12 5.500 . 5.500 4.999 4.992 5.005 . 0 0 "[ . 1 . 2]" 1
145 1 10 CYS H 1 31 ILE MG 5.380 . 5.380 4.427 4.417 4.434 . 0 0 "[ . 1 . 2]" 1
146 1 10 CYS H 1 32 CYS H 4.960 . 4.960 4.391 4.377 4.405 . 0 0 "[ . 1 . 2]" 1
147 1 10 CYS HA 1 11 ASP H 3.120 . 3.120 2.152 2.147 2.157 . 0 0 "[ . 1 . 2]" 1
148 1 10 CYS HA 1 15 ASN HB2 5.200 . 5.200 5.082 5.007 5.135 . 0 0 "[ . 1 . 2]" 1
149 1 10 CYS HA 1 15 ASN QB 4.430 . 4.430 3.321 3.256 3.365 . 0 0 "[ . 1 . 2]" 1
150 1 10 CYS HA 1 15 ASN HB3 5.200 . 5.200 3.366 3.299 3.411 . 0 0 "[ . 1 . 2]" 1
151 1 10 CYS HA 1 15 ASN HD21 4.590 . 4.590 2.389 2.281 2.478 . 0 0 "[ . 1 . 2]" 1
152 1 10 CYS HA 1 15 ASN HD22 4.590 . 4.590 3.913 3.803 4.006 . 0 0 "[ . 1 . 2]" 1
153 1 10 CYS QB 1 11 ASP H 3.830 . 3.830 3.252 3.236 3.263 . 0 0 "[ . 1 . 2]" 1
154 1 10 CYS QB 1 30 GLY H 5.340 . 5.340 4.543 4.520 4.556 . 0 0 "[ . 1 . 2]" 1
155 1 11 ASP H 1 11 ASP HB2 4.110 . 4.110 3.705 3.701 3.708 . 0 0 "[ . 1 . 2]" 1
156 1 11 ASP H 1 11 ASP HB3 3.700 . 3.700 3.076 3.065 3.083 . 0 0 "[ . 1 . 2]" 1
157 1 11 ASP H 1 15 ASN H 4.170 . 4.170 3.669 3.630 3.698 . 0 0 "[ . 1 . 2]" 1
158 1 11 ASP H 1 15 ASN HB2 4.050 . 4.050 4.027 3.978 4.055 0.005 12 0 "[ . 1 . 2]" 1
159 1 11 ASP H 1 15 ASN QB 3.560 . 3.560 2.349 2.297 2.383 . 0 0 "[ . 1 . 2]" 1
160 1 11 ASP H 1 15 ASN HB3 4.050 . 4.050 2.365 2.312 2.399 . 0 0 "[ . 1 . 2]" 1
161 1 11 ASP H 1 29 TYR HA 5.460 . 5.460 4.983 4.971 5.008 . 0 0 "[ . 1 . 2]" 1
162 1 11 ASP H 1 30 GLY H 5.500 . 5.500 4.744 4.737 4.757 . 0 0 "[ . 1 . 2]" 1
163 1 11 ASP HA 1 12 VAL H 3.210 . 3.210 2.320 2.314 2.327 . 0 0 "[ . 1 . 2]" 1
164 1 11 ASP HA 1 12 VAL HA 4.530 . 4.530 4.326 4.324 4.328 . 0 0 "[ . 1 . 2]" 1
165 1 11 ASP HA 1 12 VAL MG1 4.220 . 4.220 3.767 3.759 3.774 . 0 0 "[ . 1 . 2]" 1
166 1 11 ASP HA 1 12 VAL MG2 4.110 . 4.110 3.705 3.701 3.713 . 0 0 "[ . 1 . 2]" 1
167 1 11 ASP HA 1 29 TYR H 5.360 . 5.360 5.031 5.020 5.048 . 0 0 "[ . 1 . 2]" 1
168 1 11 ASP HA 1 29 TYR HA 3.010 . 3.010 2.326 2.321 2.337 . 0 0 "[ . 1 . 2]" 1
169 1 11 ASP HA 1 29 TYR QD 4.050 . 4.050 3.412 3.371 3.447 . 0 0 "[ . 1 . 2]" 1
170 1 11 ASP HA 1 29 TYR QE 5.500 . 5.500 4.701 4.656 4.732 . 0 0 "[ . 1 . 2]" 1
171 1 11 ASP HA 1 30 GLY H 4.200 . 4.200 3.227 3.209 3.250 . 0 0 "[ . 1 . 2]" 1
172 1 11 ASP HB2 1 12 VAL H 4.010 . 4.010 2.555 2.543 2.567 . 0 0 "[ . 1 . 2]" 1
173 1 11 ASP HB2 1 12 VAL MG2 4.090 . 4.090 3.747 3.736 3.765 . 0 0 "[ . 1 . 2]" 1
174 1 11 ASP HB2 1 29 TYR HA 4.300 . 4.300 4.084 4.054 4.121 . 0 0 "[ . 1 . 2]" 1
175 1 11 ASP HB2 1 29 TYR QD 3.690 . 3.690 3.694 3.692 3.696 0.006 17 0 "[ . 1 . 2]" 1
176 1 11 ASP HB2 1 29 TYR QE 4.110 . 4.110 3.558 3.535 3.570 . 0 0 "[ . 1 . 2]" 1
177 1 11 ASP HB3 1 12 VAL H 3.870 . 3.870 3.725 3.722 3.727 . 0 0 "[ . 1 . 2]" 1
178 1 11 ASP HB3 1 29 TYR HA 4.920 . 4.920 3.689 3.647 3.737 . 0 0 "[ . 1 . 2]" 1
179 1 11 ASP HB3 1 29 TYR QD 3.860 . 3.860 2.310 2.302 2.317 . 0 0 "[ . 1 . 2]" 1
180 1 11 ASP HB3 1 29 TYR QE 4.500 . 4.500 2.735 2.704 2.755 . 0 0 "[ . 1 . 2]" 1
181 1 11 ASP HB3 1 30 GLY H 5.500 . 5.500 4.619 4.586 4.668 . 0 0 "[ . 1 . 2]" 1
182 1 12 VAL H 1 12 VAL HB 3.720 . 3.720 3.641 3.639 3.643 . 0 0 "[ . 1 . 2]" 1
183 1 12 VAL H 1 12 VAL MG1 3.380 . 3.380 2.695 2.687 2.704 . 0 0 "[ . 1 . 2]" 1
184 1 12 VAL H 1 12 VAL MG2 3.340 . 3.340 1.869 1.865 1.873 . 0 0 "[ . 1 . 2]" 1
185 1 12 VAL H 1 28 PRO HA 4.730 . 4.730 4.662 4.639 4.696 . 0 0 "[ . 1 . 2]" 1
186 1 12 VAL H 1 28 PRO HB2 4.250 . 4.250 3.972 3.944 3.999 . 0 0 "[ . 1 . 2]" 1
187 1 12 VAL H 1 29 TYR HA 4.740 . 4.740 3.506 3.488 3.523 . 0 0 "[ . 1 . 2]" 1
188 1 12 VAL H 1 29 TYR QD 5.500 . 5.500 4.822 4.793 4.843 . 0 0 "[ . 1 . 2]" 1
189 1 12 VAL HA 1 12 VAL MG1 2.940 . 2.940 2.268 2.264 2.271 . 0 0 "[ . 1 . 2]" 1
190 1 12 VAL HA 1 12 VAL MG2 3.270 . 3.270 3.230 3.230 3.231 . 0 0 "[ . 1 . 2]" 1
191 1 12 VAL HB 1 28 PRO HA 4.990 . 4.990 5.006 5.001 5.008 0.018 6 0 "[ . 1 . 2]" 1
192 1 12 VAL MG1 1 26 GLY H 5.460 . 5.460 5.439 5.403 5.462 0.002 16 0 "[ . 1 . 2]" 1
193 1 12 VAL MG1 1 28 PRO HA 3.820 . 3.820 3.292 3.278 3.312 . 0 0 "[ . 1 . 2]" 1
194 1 12 VAL MG1 1 28 PRO HB3 4.340 . 4.340 4.356 4.353 4.358 0.018 19 0 "[ . 1 . 2]" 1
195 1 12 VAL MG1 1 29 TYR H 5.500 . 5.500 5.115 5.085 5.140 . 0 0 "[ . 1 . 2]" 1
196 1 12 VAL MG1 1 29 TYR HA 5.500 . 5.500 4.111 4.065 4.145 . 0 0 "[ . 1 . 2]" 1
197 1 12 VAL MG2 1 27 ASP HA 5.500 . 5.500 3.929 3.921 3.939 . 0 0 "[ . 1 . 2]" 1
198 1 12 VAL MG2 1 28 PRO HA 3.120 . 3.120 2.541 2.528 2.553 . 0 0 "[ . 1 . 2]" 1
199 1 12 VAL MG2 1 28 PRO HB2 3.300 . 3.300 2.698 2.672 2.720 . 0 0 "[ . 1 . 2]" 1
200 1 12 VAL MG2 1 28 PRO HB3 3.570 . 3.570 2.527 2.506 2.542 . 0 0 "[ . 1 . 2]" 1
201 1 12 VAL MG2 1 29 TYR H 5.500 . 5.500 4.329 4.308 4.347 . 0 0 "[ . 1 . 2]" 1
202 1 12 VAL MG2 1 29 TYR HA 5.500 . 5.500 3.877 3.851 3.894 . 0 0 "[ . 1 . 2]" 1
203 1 13 GLU HA 1 13 GLU QG 3.680 . 3.680 2.365 2.308 2.667 . 0 0 "[ . 1 . 2]" 1
204 1 13 GLU HA 1 14 PHE QD 5.250 . 5.250 5.277 5.273 5.280 0.030 13 0 "[ . 1 . 2]" 1
205 1 13 GLU QB 1 13 GLU HG2 2.740 . 2.740 2.338 2.153 2.433 . 0 0 "[ . 1 . 2]" 1
206 1 13 GLU QB 1 13 GLU QG 2.380 . 2.380 2.081 2.017 2.088 . 0 0 "[ . 1 . 2]" 1
207 1 13 GLU QB 1 13 GLU HG3 2.740 . 2.740 2.339 2.153 2.440 . 0 0 "[ . 1 . 2]" 1
208 1 13 GLU QB 1 14 PHE QD 4.600 . 4.600 4.625 4.623 4.626 0.026 20 0 "[ . 1 . 2]" 1
209 1 14 PHE QD 1 15 ASN H 4.790 . 4.790 4.801 4.795 4.807 0.017 1 0 "[ . 1 . 2]" 1
210 1 15 ASN H 1 15 ASN HB2 4.070 . 4.070 2.809 2.786 2.831 . 0 0 "[ . 1 . 2]" 1
211 1 15 ASN H 1 15 ASN HB3 4.070 . 4.070 2.898 2.893 2.903 . 0 0 "[ . 1 . 2]" 1
212 1 15 ASN H 1 16 PRO QD 3.750 . 3.750 3.093 3.032 3.160 . 0 0 "[ . 1 . 2]" 1
213 1 15 ASN HA 1 15 ASN QD 4.430 . 4.430 3.423 3.417 3.429 . 0 0 "[ . 1 . 2]" 1
214 1 15 ASN HA 1 16 PRO QB 5.010 . 5.010 4.967 4.949 4.984 . 0 0 "[ . 1 . 2]" 1
215 1 15 ASN HA 1 16 PRO QD 3.050 . 3.050 2.303 2.276 2.330 . 0 0 "[ . 1 . 2]" 1
216 1 15 ASN QB 1 15 ASN QD 3.100 . 3.100 2.189 2.187 2.191 . 0 0 "[ . 1 . 2]" 1
217 1 16 PRO HA 1 17 CYS H 3.030 . 3.030 2.471 2.466 2.479 . 0 0 "[ . 1 . 2]" 1
218 1 16 PRO QB 1 17 CYS H 4.030 . 4.030 2.607 2.592 2.625 . 0 0 "[ . 1 . 2]" 1
219 1 16 PRO HG2 1 17 CYS H 5.500 . 5.500 4.832 4.815 4.859 . 0 0 "[ . 1 . 2]" 1
220 1 16 PRO HG3 1 17 CYS H 5.500 . 5.500 5.169 5.161 5.178 . 0 0 "[ . 1 . 2]" 1
221 1 17 CYS H 1 17 CYS HB2 3.440 . 3.440 2.678 2.665 2.701 . 0 0 "[ . 1 . 2]" 1
222 1 17 CYS H 1 17 CYS HB3 3.930 . 3.930 3.657 3.647 3.672 . 0 0 "[ . 1 . 2]" 1
223 1 17 CYS H 1 18 CYS H 5.160 . 5.160 4.397 4.310 4.478 . 0 0 "[ . 1 . 2]" 1
224 1 17 CYS H 1 23 CYS H 5.500 . 5.500 5.325 5.116 5.502 0.002 20 0 "[ . 1 . 2]" 1
225 1 17 CYS H 1 23 CYS HB2 5.040 . 5.040 3.594 3.385 3.775 . 0 0 "[ . 1 . 2]" 1
226 1 17 CYS HA 1 18 CYS H 2.840 . 2.840 2.160 2.157 2.166 . 0 0 "[ . 1 . 2]" 1
227 1 17 CYS HA 1 18 CYS QB 5.170 . 5.170 4.482 4.465 4.506 . 0 0 "[ . 1 . 2]" 1
228 1 17 CYS HB2 1 21 LEU H 4.130 . 4.130 4.131 4.102 4.158 0.028 4 0 "[ . 1 . 2]" 1
229 1 17 CYS HB2 1 21 LEU HB3 4.540 . 4.540 4.289 4.213 4.341 . 0 0 "[ . 1 . 2]" 1
230 1 17 CYS HB2 1 22 THR HA 4.270 . 4.270 3.694 3.427 3.924 . 0 0 "[ . 1 . 2]" 1
231 1 17 CYS HB3 1 18 CYS H 3.860 . 3.860 3.625 3.491 3.761 . 0 0 "[ . 1 . 2]" 1
232 1 17 CYS HB3 1 21 LEU H 4.040 . 4.040 3.961 3.824 4.047 0.007 20 0 "[ . 1 . 2]" 1
233 1 17 CYS HB3 1 21 LEU HB3 4.140 . 4.140 3.607 3.499 3.705 . 0 0 "[ . 1 . 2]" 1
234 1 17 CYS HB3 1 21 LEU MD2 3.870 . 3.870 3.696 3.634 3.772 . 0 0 "[ . 1 . 2]" 1
235 1 17 CYS HB3 1 21 LEU HG 5.090 . 5.090 4.549 4.537 4.573 . 0 0 "[ . 1 . 2]" 1
236 1 17 CYS HB3 1 22 THR HA 5.500 . 5.500 4.898 4.636 5.103 . 0 0 "[ . 1 . 2]" 1
237 1 18 CYS H 1 18 CYS HB2 3.690 . 3.690 3.100 2.533 3.653 . 0 0 "[ . 1 . 2]" 1
238 1 18 CYS H 1 18 CYS QB 3.190 . 3.190 2.615 2.488 2.734 . 0 0 "[ . 1 . 2]" 1
239 1 18 CYS H 1 18 CYS HB3 3.690 . 3.690 3.229 2.810 3.644 . 0 0 "[ . 1 . 2]" 1
240 1 18 CYS H 1 19 PRO HD2 4.770 . 4.770 2.715 2.653 2.767 . 0 0 "[ . 1 . 2]" 1
241 1 18 CYS H 1 19 PRO HD3 4.770 . 4.770 2.019 1.934 2.116 . 0 0 "[ . 1 . 2]" 1
242 1 18 CYS QB 1 19 PRO QD 3.750 . 3.750 2.698 2.133 3.256 . 0 0 "[ . 1 . 2]" 1
243 1 19 PRO HB2 1 21 LEU H 4.310 . 4.310 3.951 3.803 4.089 . 0 0 "[ . 1 . 2]" 1
244 1 20 PRO QB 1 21 LEU MD1 5.340 . 5.340 3.495 3.407 3.636 . 0 0 "[ . 1 . 2]" 1
245 1 20 PRO QB 1 21 LEU MD2 4.910 . 4.910 3.431 3.367 3.696 . 0 0 "[ . 1 . 2]" 1
246 1 20 PRO HD2 1 21 LEU H 4.770 . 4.770 4.516 4.424 4.584 . 0 0 "[ . 1 . 2]" 1
247 1 20 PRO HD2 1 21 LEU MD1 4.800 . 4.800 4.342 4.287 4.740 . 0 0 "[ . 1 . 2]" 1
248 1 20 PRO HD2 1 21 LEU MD2 3.930 . 3.930 2.826 2.763 3.010 . 0 0 "[ . 1 . 2]" 1
249 1 20 PRO HD3 1 21 LEU H 5.500 . 5.500 4.861 4.802 4.907 . 0 0 "[ . 1 . 2]" 1
250 1 20 PRO HD3 1 21 LEU MD2 5.500 . 5.500 3.902 3.869 4.146 . 0 0 "[ . 1 . 2]" 1
251 1 21 LEU H 1 21 LEU MD2 3.330 . 3.330 2.640 2.593 2.688 . 0 0 "[ . 1 . 2]" 1
252 1 21 LEU HA 1 21 LEU MD1 3.410 . 3.410 2.135 2.130 2.142 . 0 0 "[ . 1 . 2]" 1
253 1 21 LEU HA 1 21 LEU MD2 3.730 . 3.730 3.248 3.240 3.261 . 0 0 "[ . 1 . 2]" 1
254 1 21 LEU HA 1 22 THR H 2.750 . 2.750 2.327 2.316 2.337 . 0 0 "[ . 1 . 2]" 1
255 1 21 LEU HA 1 22 THR HA 4.690 . 4.690 4.394 4.390 4.398 . 0 0 "[ . 1 . 2]" 1
256 1 21 LEU HA 1 22 THR HB 4.730 . 4.730 4.478 4.475 4.482 . 0 0 "[ . 1 . 2]" 1
257 1 21 LEU HA 1 22 THR MG 4.720 . 4.720 3.616 3.612 3.624 . 0 0 "[ . 1 . 2]" 1
258 1 21 LEU HA 1 32 CYS HB3 5.500 . 5.500 4.733 4.709 4.751 . 0 0 "[ . 1 . 2]" 1
259 1 21 LEU HA 1 33 TYR H 4.630 . 4.630 4.666 4.662 4.670 0.040 13 0 "[ . 1 . 2]" 1
260 1 21 LEU HB2 1 21 LEU MD2 3.270 . 3.270 2.263 2.247 2.282 . 0 0 "[ . 1 . 2]" 1
261 1 21 LEU HB3 1 21 LEU MD1 3.260 . 3.260 2.575 2.573 2.578 . 0 0 "[ . 1 . 2]" 1
262 1 21 LEU HB3 1 21 LEU MD2 3.190 . 3.190 3.170 3.168 3.172 . 0 0 "[ . 1 . 2]" 1
263 1 21 LEU HB3 1 22 THR H 3.230 . 3.230 2.515 2.486 2.545 . 0 0 "[ . 1 . 2]" 1
264 1 21 LEU HB3 1 22 THR HA 5.060 . 5.060 4.499 4.483 4.516 . 0 0 "[ . 1 . 2]" 1
265 1 21 LEU HB3 1 22 THR HB 5.500 . 5.500 5.485 5.464 5.504 0.004 4 0 "[ . 1 . 2]" 1
266 1 21 LEU HB3 1 32 CYS HA 4.430 . 4.430 3.062 3.052 3.072 . 0 0 "[ . 1 . 2]" 1
267 1 21 LEU HB3 1 32 CYS HB3 3.390 . 3.390 2.282 2.258 2.300 . 0 0 "[ . 1 . 2]" 1
268 1 21 LEU HB3 1 33 TYR H 4.060 . 4.060 3.259 3.234 3.284 . 0 0 "[ . 1 . 2]" 1
269 1 21 LEU MD1 1 22 THR H 3.480 . 3.480 3.463 3.450 3.482 0.002 18 0 "[ . 1 . 2]" 1
270 1 21 LEU MD1 1 32 CYS HA 4.920 . 4.920 4.893 4.883 4.916 . 0 0 "[ . 1 . 2]" 1
271 1 21 LEU MD1 1 33 TYR H 4.460 . 4.460 4.319 4.290 4.366 . 0 0 "[ . 1 . 2]" 1
272 1 21 LEU MD1 1 34 ILE H 4.080 . 4.080 3.174 3.073 3.243 . 0 0 "[ . 1 . 2]" 1
273 1 21 LEU MD1 1 34 ILE HA 3.890 . 3.890 2.193 2.181 2.232 . 0 0 "[ . 1 . 2]" 1
274 1 21 LEU MD1 1 34 ILE HG13 3.760 . 3.760 2.873 2.792 2.892 . 0 0 "[ . 1 . 2]" 1
275 1 21 LEU MD1 1 35 ILE H 4.510 . 4.510 3.771 3.761 3.839 . 0 0 "[ . 1 . 2]" 1
276 1 21 LEU MD2 1 32 CYS HA 5.320 . 5.320 5.330 5.321 5.340 0.020 5 0 "[ . 1 . 2]" 1
277 1 22 THR H 1 22 THR HB 3.650 . 3.650 3.114 3.104 3.121 . 0 0 "[ . 1 . 2]" 1
278 1 22 THR H 1 22 THR MG 3.410 . 3.410 2.040 2.035 2.044 . 0 0 "[ . 1 . 2]" 1
279 1 22 THR H 1 23 CYS H 4.870 . 4.870 4.518 4.514 4.523 . 0 0 "[ . 1 . 2]" 1
280 1 22 THR H 1 32 CYS HA 3.730 . 3.730 3.746 3.742 3.749 0.019 13 0 "[ . 1 . 2]" 1
281 1 22 THR H 1 33 TYR H 3.490 . 3.490 2.816 2.801 2.832 . 0 0 "[ . 1 . 2]" 1
282 1 22 THR H 1 33 TYR HB2 4.410 . 4.410 4.030 4.023 4.040 . 0 0 "[ . 1 . 2]" 1
283 1 22 THR H 1 35 ILE H 5.500 . 5.500 4.593 4.570 4.687 . 0 0 "[ . 1 . 2]" 1
284 1 22 THR HA 1 22 THR MG 3.210 . 3.210 3.231 3.230 3.231 0.021 14 0 "[ . 1 . 2]" 1
285 1 22 THR HA 1 23 CYS H 3.090 . 3.090 2.377 2.375 2.381 . 0 0 "[ . 1 . 2]" 1
286 1 22 THR HA 1 23 CYS HB2 4.400 . 4.400 4.200 4.196 4.205 . 0 0 "[ . 1 . 2]" 1
287 1 22 THR HA 1 23 CYS HB3 5.260 . 5.260 4.980 4.973 4.990 . 0 0 "[ . 1 . 2]" 1
288 1 22 THR HA 1 33 TYR H 5.500 . 5.500 4.584 4.580 4.587 . 0 0 "[ . 1 . 2]" 1
289 1 22 THR HA 1 35 ILE MD 5.390 . 5.390 5.256 5.226 5.392 0.002 19 0 "[ . 1 . 2]" 1
290 1 22 THR HA 1 35 ILE MG 5.500 . 5.500 5.506 5.503 5.507 0.007 11 0 "[ . 1 . 2]" 1
291 1 22 THR HB 1 23 CYS H 4.090 . 4.090 3.770 3.763 3.774 . 0 0 "[ . 1 . 2]" 1
292 1 22 THR HB 1 24 ILE MD 4.210 . 4.210 4.232 4.230 4.234 0.024 3 0 "[ . 1 . 2]" 1
293 1 22 THR HB 1 24 ILE HG13 4.850 . 4.850 4.710 4.703 4.723 . 0 0 "[ . 1 . 2]" 1
294 1 22 THR HB 1 33 TYR H 5.090 . 5.090 5.130 5.127 5.133 0.043 17 0 "[ . 1 . 2]" 1
295 1 22 THR HB 1 33 TYR HB2 5.500 . 5.500 5.520 5.511 5.528 0.028 16 0 "[ . 1 . 2]" 1
296 1 22 THR HB 1 35 ILE H 5.500 . 5.500 5.261 5.227 5.362 . 0 0 "[ . 1 . 2]" 1
297 1 22 THR HB 1 35 ILE MD 4.510 . 4.510 3.520 3.506 3.552 . 0 0 "[ . 1 . 2]" 1
298 1 22 THR HB 1 35 ILE QG 4.200 . 4.200 2.625 2.573 3.040 . 0 0 "[ . 1 . 2]" 1
299 1 22 THR HB 1 35 ILE MG 4.260 . 4.260 3.718 3.685 3.724 . 0 0 "[ . 1 . 2]" 1
300 1 22 THR MG 1 23 CYS H 3.770 . 3.770 3.628 3.622 3.632 . 0 0 "[ . 1 . 2]" 1
301 1 22 THR MG 1 23 CYS HB2 5.500 . 5.500 5.507 5.503 5.509 0.009 14 0 "[ . 1 . 2]" 1
302 1 22 THR MG 1 23 CYS HB3 5.500 . 5.500 5.556 5.552 5.559 0.059 11 0 "[ . 1 . 2]" 1
303 1 22 THR MG 1 24 ILE HA 5.410 . 5.410 4.949 4.941 4.960 . 0 0 "[ . 1 . 2]" 1
304 1 22 THR MG 1 24 ILE HB 4.820 . 4.820 3.986 3.980 3.992 . 0 0 "[ . 1 . 2]" 1
305 1 22 THR MG 1 24 ILE MD 3.230 . 3.230 1.939 1.938 1.940 . 0 0 "[ . 1 . 2]" 1
306 1 22 THR MG 1 24 ILE HG13 3.370 . 3.370 2.212 2.203 2.222 . 0 0 "[ . 1 . 2]" 1
307 1 22 THR MG 1 32 CYS HA 5.500 . 5.500 4.316 4.309 4.321 . 0 0 "[ . 1 . 2]" 1
308 1 22 THR MG 1 33 TYR H 4.620 . 4.620 2.876 2.870 2.880 . 0 0 "[ . 1 . 2]" 1
309 1 22 THR MG 1 33 TYR HB2 4.300 . 4.300 2.564 2.554 2.573 . 0 0 "[ . 1 . 2]" 1
310 1 22 THR MG 1 33 TYR HB3 4.940 . 4.940 3.289 3.278 3.300 . 0 0 "[ . 1 . 2]" 1
311 1 22 THR MG 1 33 TYR QD 5.140 . 5.140 4.049 4.046 4.051 . 0 0 "[ . 1 . 2]" 1
312 1 22 THR MG 1 34 ILE HA 5.010 . 5.010 3.746 3.714 3.767 . 0 0 "[ . 1 . 2]" 1
313 1 22 THR MG 1 35 ILE H 5.070 . 5.070 3.791 3.768 3.857 . 0 0 "[ . 1 . 2]" 1
314 1 22 THR MG 1 35 ILE HA 4.590 . 4.590 4.490 4.476 4.546 . 0 0 "[ . 1 . 2]" 1
315 1 22 THR MG 1 35 ILE HB 4.820 . 4.820 4.110 4.076 4.383 . 0 0 "[ . 1 . 2]" 1
316 1 22 THR MG 1 35 ILE MD 3.620 . 3.620 3.611 3.491 3.625 0.005 16 0 "[ . 1 . 2]" 1
317 1 23 CYS H 1 23 CYS HB2 3.220 . 3.220 2.579 2.573 2.590 . 0 0 "[ . 1 . 2]" 1
318 1 23 CYS H 1 23 CYS HB3 3.150 . 3.150 2.737 2.732 2.745 . 0 0 "[ . 1 . 2]" 1
319 1 23 CYS H 1 24 ILE H 5.210 . 5.210 4.223 4.218 4.230 . 0 0 "[ . 1 . 2]" 1
320 1 23 CYS H 1 24 ILE HA 5.500 . 5.500 5.200 5.193 5.210 . 0 0 "[ . 1 . 2]" 1
321 1 23 CYS H 1 24 ILE MD 5.500 . 5.500 4.944 4.934 4.951 . 0 0 "[ . 1 . 2]" 1
322 1 23 CYS H 1 32 CYS HA 5.500 . 5.500 4.710 4.705 4.715 . 0 0 "[ . 1 . 2]" 1
323 1 23 CYS HA 1 24 ILE H 2.750 . 2.750 2.155 2.153 2.157 . 0 0 "[ . 1 . 2]" 1
324 1 23 CYS HA 1 31 ILE H 4.470 . 4.470 3.312 3.302 3.326 . 0 0 "[ . 1 . 2]" 1
325 1 23 CYS HA 1 32 CYS HA 3.310 . 3.310 2.978 2.970 2.988 . 0 0 "[ . 1 . 2]" 1
326 1 23 CYS HA 1 33 TYR H 4.190 . 4.190 3.708 3.705 3.711 . 0 0 "[ . 1 . 2]" 1
327 1 23 CYS HB2 1 32 CYS HA 5.230 . 5.230 4.722 4.714 4.733 . 0 0 "[ . 1 . 2]" 1
328 1 24 ILE H 1 24 ILE HG12 4.070 . 4.070 3.975 3.968 3.985 . 0 0 "[ . 1 . 2]" 1
329 1 24 ILE H 1 24 ILE HG13 3.000 . 3.000 2.730 2.723 2.740 . 0 0 "[ . 1 . 2]" 1
330 1 24 ILE H 1 24 ILE MG 4.000 . 4.000 3.964 3.961 3.968 . 0 0 "[ . 1 . 2]" 1
331 1 24 ILE H 1 25 PRO HA 4.810 . 4.810 4.854 4.851 4.857 0.047 20 0 "[ . 1 . 2]" 1
332 1 24 ILE H 1 26 GLY H 5.460 . 5.460 5.078 5.072 5.087 . 0 0 "[ . 1 . 2]" 1
333 1 24 ILE H 1 30 GLY QA . . 4.040 3.615 3.606 3.621 . 0 0 "[ . 1 . 2]" 1
334 1 24 ILE H 1 31 ILE H 3.310 . 3.310 2.219 2.206 2.227 . 0 0 "[ . 1 . 2]" 1
335 1 24 ILE H 1 31 ILE MG 5.460 . 5.460 4.626 4.623 4.629 . 0 0 "[ . 1 . 2]" 1
336 1 24 ILE H 1 32 CYS H 5.500 . 5.500 4.787 4.782 4.791 . 0 0 "[ . 1 . 2]" 1
337 1 24 ILE H 1 33 TYR HB2 4.760 . 4.760 3.957 3.952 3.969 . 0 0 "[ . 1 . 2]" 1
338 1 24 ILE H 1 33 TYR QD 4.090 . 4.090 3.017 3.001 3.026 . 0 0 "[ . 1 . 2]" 1
339 1 24 ILE H 1 33 TYR QE 5.050 . 5.050 4.643 4.630 4.653 . 0 0 "[ . 1 . 2]" 1
340 1 24 ILE HA 1 24 ILE MD 4.080 . 4.080 3.961 3.959 3.964 . 0 0 "[ . 1 . 2]" 1
341 1 24 ILE HA 1 24 ILE HG12 3.760 . 3.760 2.766 2.762 2.771 . 0 0 "[ . 1 . 2]" 1
342 1 24 ILE HA 1 24 ILE HG13 4.200 . 4.200 3.070 3.068 3.072 . 0 0 "[ . 1 . 2]" 1
343 1 24 ILE HA 1 24 ILE MG 3.480 . 3.480 2.349 2.346 2.351 . 0 0 "[ . 1 . 2]" 1
344 1 24 ILE HA 1 25 PRO HA 3.180 . 3.180 2.181 2.178 2.184 . 0 0 "[ . 1 . 2]" 1
345 1 24 ILE HA 1 25 PRO HB2 5.420 . 5.420 4.444 4.442 4.447 . 0 0 "[ . 1 . 2]" 1
346 1 24 ILE HA 1 25 PRO HB3 5.340 . 5.340 4.372 4.370 4.374 . 0 0 "[ . 1 . 2]" 1
347 1 24 ILE HA 1 26 GLY H 4.130 . 4.130 3.842 3.834 3.856 . 0 0 "[ . 1 . 2]" 1
348 1 24 ILE HA 1 26 GLY HA2 5.500 . 5.500 4.907 4.898 4.920 . 0 0 "[ . 1 . 2]" 1
349 1 24 ILE HA 1 30 GLY QA 5.500 . 5.500 3.796 3.788 3.801 . 0 0 "[ . 1 . 2]" 1
350 1 24 ILE HA 1 31 ILE H 5.000 . 5.000 3.773 3.768 3.778 . 0 0 "[ . 1 . 2]" 1
351 1 24 ILE HB 1 24 ILE MD 3.370 . 3.370 2.372 2.369 2.375 . 0 0 "[ . 1 . 2]" 1
352 1 24 ILE HB 1 25 PRO HA 4.200 . 4.200 4.115 4.110 4.119 . 0 0 "[ . 1 . 2]" 1
353 1 24 ILE HB 1 31 ILE H 4.150 . 4.150 4.095 4.092 4.098 . 0 0 "[ . 1 . 2]" 1
354 1 24 ILE HB 1 31 ILE MG 5.300 . 5.300 5.305 5.301 5.314 0.014 14 0 "[ . 1 . 2]" 1
355 1 24 ILE HB 1 33 TYR H 4.510 . 4.510 4.543 4.535 4.548 0.038 10 0 "[ . 1 . 2]" 1
356 1 24 ILE HB 1 33 TYR QD 3.130 . 3.130 2.184 2.172 2.195 . 0 0 "[ . 1 . 2]" 1
357 1 24 ILE HB 1 33 TYR QE 3.730 . 3.730 3.521 3.511 3.528 . 0 0 "[ . 1 . 2]" 1
358 1 24 ILE MD 1 25 PRO HA 4.870 . 4.870 4.849 4.844 4.856 . 0 0 "[ . 1 . 2]" 1
359 1 24 ILE MD 1 31 ILE H 5.500 . 5.500 5.537 5.535 5.539 0.039 15 0 "[ . 1 . 2]" 1
360 1 24 ILE MD 1 33 TYR H 4.770 . 4.770 3.906 3.898 3.910 . 0 0 "[ . 1 . 2]" 1
361 1 24 ILE MD 1 33 TYR HB2 3.090 . 3.090 2.151 2.146 2.155 . 0 0 "[ . 1 . 2]" 1
362 1 24 ILE MD 1 33 TYR HB3 3.780 . 3.780 2.820 2.806 2.828 . 0 0 "[ . 1 . 2]" 1
363 1 24 ILE MD 1 33 TYR QD 3.550 . 3.550 3.094 3.086 3.106 . 0 0 "[ . 1 . 2]" 1
364 1 24 ILE HG12 1 24 ILE MG 3.010 . 3.010 2.320 2.318 2.322 . 0 0 "[ . 1 . 2]" 1
365 1 24 ILE HG12 1 25 PRO HA 4.280 . 4.280 4.116 4.112 4.122 . 0 0 "[ . 1 . 2]" 1
366 1 24 ILE HG12 1 33 TYR H 5.500 . 5.500 5.593 5.590 5.595 0.095 16 0 "[ . 1 . 2]" 1
367 1 24 ILE HG12 1 33 TYR HB2 4.760 . 4.760 4.555 4.540 4.563 . 0 0 "[ . 1 . 2]" 1
368 1 24 ILE HG13 1 24 ILE MG 3.330 . 3.330 3.204 3.203 3.205 . 0 0 "[ . 1 . 2]" 1
369 1 24 ILE HG13 1 25 PRO HA 4.890 . 4.890 4.944 4.943 4.945 0.055 8 0 "[ . 1 . 2]" 1
370 1 24 ILE HG13 1 33 TYR H 4.500 . 4.500 3.867 3.865 3.870 . 0 0 "[ . 1 . 2]" 1
371 1 24 ILE HG13 1 33 TYR HB3 5.470 . 5.470 4.691 4.674 4.699 . 0 0 "[ . 1 . 2]" 1
372 1 24 ILE HG13 1 33 TYR QD 3.830 . 3.830 3.651 3.649 3.655 . 0 0 "[ . 1 . 2]" 1
373 1 24 ILE MG 1 25 PRO HA 2.910 . 2.910 2.109 2.100 2.113 . 0 0 "[ . 1 . 2]" 1
374 1 24 ILE MG 1 25 PRO HD2 4.560 . 4.560 4.272 4.267 4.277 . 0 0 "[ . 1 . 2]" 1
375 1 24 ILE MG 1 25 PRO HD3 3.730 . 3.730 3.325 3.321 3.331 . 0 0 "[ . 1 . 2]" 1
376 1 24 ILE MG 1 26 GLY H 5.170 . 5.170 4.804 4.795 4.813 . 0 0 "[ . 1 . 2]" 1
377 1 24 ILE MG 1 33 TYR HB3 5.220 . 5.220 5.229 5.218 5.234 0.014 19 0 "[ . 1 . 2]" 1
378 1 24 ILE MG 1 33 TYR QD 3.770 . 3.770 3.772 3.760 3.784 0.014 14 0 "[ . 1 . 2]" 1
379 1 24 ILE MG 1 33 TYR QE 4.100 . 4.100 4.124 4.119 4.127 0.027 6 0 "[ . 1 . 2]" 1
380 1 25 PRO HA 1 26 GLY HA2 5.500 . 5.500 5.362 5.361 5.364 . 0 0 "[ . 1 . 2]" 1
381 1 25 PRO HA 1 26 GLY HA3 5.500 . 5.500 4.657 4.655 4.660 . 0 0 "[ . 1 . 2]" 1
382 1 25 PRO HA 1 27 ASP H 5.280 . 5.280 4.910 4.901 4.930 . 0 0 "[ . 1 . 2]" 1
383 1 25 PRO HA 1 30 GLY QA 4.930 . 4.930 4.339 4.337 4.342 . 0 0 "[ . 1 . 2]" 1
384 1 25 PRO HB2 1 26 GLY H 4.100 . 4.100 2.885 2.877 2.889 . 0 0 "[ . 1 . 2]" 1
385 1 25 PRO HB2 1 27 ASP H 3.790 . 3.790 2.907 2.899 2.927 . 0 0 "[ . 1 . 2]" 1
386 1 25 PRO HB3 1 26 GLY H 4.570 . 4.570 3.937 3.932 3.939 . 0 0 "[ . 1 . 2]" 1
387 1 25 PRO HB3 1 27 ASP H 4.640 . 4.640 4.608 4.601 4.625 . 0 0 "[ . 1 . 2]" 1
388 1 25 PRO HD2 1 31 ILE HB 5.290 . 5.290 4.602 4.593 4.615 . 0 0 "[ . 1 . 2]" 1
389 1 25 PRO HD2 1 31 ILE HG12 5.500 . 5.500 2.699 2.691 2.711 . 0 0 "[ . 1 . 2]" 1
390 1 25 PRO HD2 1 31 ILE HG13 5.500 . 5.500 4.190 4.182 4.203 . 0 0 "[ . 1 . 2]" 1
391 1 25 PRO HD3 1 26 GLY H 4.070 . 4.070 4.030 4.028 4.032 . 0 0 "[ . 1 . 2]" 1
392 1 25 PRO HD3 1 31 ILE H 4.730 . 4.730 4.476 4.466 4.487 . 0 0 "[ . 1 . 2]" 1
393 1 25 PRO HD3 1 33 TYR QD 5.500 . 5.500 5.559 5.554 5.562 0.062 11 0 "[ . 1 . 2]" 1
394 1 25 PRO HG2 1 26 GLY H 3.410 . 3.410 2.013 2.002 2.017 . 0 0 "[ . 1 . 2]" 1
395 1 25 PRO HG2 1 27 ASP H 3.600 . 3.600 2.910 2.906 2.914 . 0 0 "[ . 1 . 2]" 1
396 1 25 PRO HG2 1 30 GLY QA 4.950 . 4.950 2.740 2.735 2.746 . 0 0 "[ . 1 . 2]" 1
397 1 25 PRO HG3 1 26 GLY H 4.340 . 4.340 3.648 3.639 3.652 . 0 0 "[ . 1 . 2]" 1
398 1 25 PRO HG3 1 27 ASP H 4.350 . 4.350 4.366 4.364 4.368 0.018 15 0 "[ . 1 . 2]" 1
399 1 25 PRO HG3 1 30 GLY QA 5.470 . 5.470 4.029 4.025 4.034 . 0 0 "[ . 1 . 2]" 1
400 1 26 GLY H 1 27 ASP H 3.160 . 3.160 2.421 2.413 2.428 . 0 0 "[ . 1 . 2]" 1
401 1 26 GLY H 1 27 ASP HA 5.500 . 5.500 5.107 5.098 5.113 . 0 0 "[ . 1 . 2]" 1
402 1 26 GLY H 1 29 TYR H 5.390 . 5.390 4.897 4.888 4.903 . 0 0 "[ . 1 . 2]" 1
403 1 26 GLY H 1 30 GLY H 5.340 . 5.340 4.001 3.995 4.012 . 0 0 "[ . 1 . 2]" 1
404 1 26 GLY H 1 30 GLY QA 3.320 . 3.320 1.958 1.952 1.969 . 0 0 "[ . 1 . 2]" 1
405 1 26 GLY H 1 31 ILE H 4.750 . 4.750 3.949 3.940 3.961 . 0 0 "[ . 1 . 2]" 1
406 1 26 GLY HA3 1 27 ASP H 3.400 . 3.400 3.528 3.526 3.530 0.130 4 0 "[ . 1 . 2]" 1
407 1 26 GLY HA3 1 28 PRO HA 5.500 . 5.500 5.451 5.438 5.477 . 0 0 "[ . 1 . 2]" 1
408 1 26 GLY HA3 1 30 GLY H 5.330 . 5.330 4.719 4.715 4.722 . 0 0 "[ . 1 . 2]" 1
409 1 26 GLY HA3 1 30 GLY QA 4.490 . 4.490 2.973 2.967 2.980 . 0 0 "[ . 1 . 2]" 1
410 1 27 ASP H 1 27 ASP HB2 4.060 . 4.060 2.825 2.768 3.878 . 0 0 "[ . 1 . 2]" 1
411 1 27 ASP H 1 27 ASP QB 3.380 . 3.380 2.737 2.709 3.228 . 0 0 "[ . 1 . 2]" 1
412 1 27 ASP H 1 27 ASP HB3 4.060 . 4.060 3.833 3.454 3.855 . 0 0 "[ . 1 . 2]" 1
413 1 27 ASP H 1 28 PRO HA 4.410 . 4.410 4.009 4.001 4.021 . 0 0 "[ . 1 . 2]" 1
414 1 27 ASP H 1 28 PRO HD3 5.430 . 5.430 5.053 5.049 5.059 . 0 0 "[ . 1 . 2]" 1
415 1 27 ASP H 1 29 TYR H 3.780 . 3.780 3.637 3.629 3.641 . 0 0 "[ . 1 . 2]" 1
416 1 27 ASP H 1 29 TYR HA 5.500 . 5.500 4.670 4.660 4.676 . 0 0 "[ . 1 . 2]" 1
417 1 27 ASP H 1 30 GLY H 5.500 . 5.500 5.113 5.104 5.115 . 0 0 "[ . 1 . 2]" 1
418 1 27 ASP H 1 30 GLY QA . . 4.130 3.804 3.802 3.805 . 0 0 "[ . 1 . 2]" 1
419 1 27 ASP HA 1 28 PRO HA 3.490 . 3.490 2.042 2.040 2.043 . 0 0 "[ . 1 . 2]" 1
420 1 27 ASP HA 1 28 PRO HB2 5.500 . 5.500 4.769 4.767 4.771 . 0 0 "[ . 1 . 2]" 1
421 1 27 ASP HA 1 28 PRO HB3 5.500 . 5.500 4.188 4.184 4.194 . 0 0 "[ . 1 . 2]" 1
422 1 27 ASP HA 1 29 TYR H 5.180 . 5.180 4.353 4.340 4.362 . 0 0 "[ . 1 . 2]" 1
423 1 27 ASP QB 1 28 PRO HA 3.980 . 3.980 3.986 3.853 3.995 0.015 16 0 "[ . 1 . 2]" 1
424 1 27 ASP HB2 1 28 PRO HA 4.670 . 4.670 4.833 4.251 4.867 0.197 14 0 "[ . 1 . 2]" 1
425 1 28 PRO HA 1 29 TYR HA 5.500 . 5.500 4.701 4.696 4.703 . 0 0 "[ . 1 . 2]" 1
426 1 28 PRO HA 1 29 TYR QD 5.500 . 5.500 5.087 5.080 5.092 . 0 0 "[ . 1 . 2]" 1
427 1 28 PRO HB2 1 29 TYR HA 5.500 . 5.500 4.016 4.011 4.021 . 0 0 "[ . 1 . 2]" 1
428 1 28 PRO HB2 1 29 TYR QD 5.190 . 5.190 3.258 3.235 3.275 . 0 0 "[ . 1 . 2]" 1
429 1 28 PRO HB3 1 29 TYR QD 5.270 . 5.270 4.730 4.714 4.742 . 0 0 "[ . 1 . 2]" 1
430 1 28 PRO HD2 1 29 TYR H 4.060 . 4.060 1.927 1.925 1.931 . 0 0 "[ . 1 . 2]" 1
431 1 28 PRO HD2 1 29 TYR QD 5.340 . 5.340 2.285 2.277 2.293 . 0 0 "[ . 1 . 2]" 1
432 1 28 PRO HD2 1 29 TYR QE 5.500 . 5.500 3.989 3.981 3.998 . 0 0 "[ . 1 . 2]" 1
433 1 28 PRO HD3 1 29 TYR H 3.320 . 3.320 3.450 3.448 3.455 0.135 18 0 "[ . 1 . 2]" 1
434 1 28 PRO HD3 1 29 TYR QD 4.090 . 4.090 3.969 3.963 3.976 . 0 0 "[ . 1 . 2]" 1
435 1 28 PRO HD3 1 29 TYR QE 5.170 . 5.170 5.182 5.175 5.192 0.022 14 0 "[ . 1 . 2]" 1
436 1 28 PRO QG 1 29 TYR H 3.510 . 3.510 3.363 3.359 3.372 . 0 0 "[ . 1 . 2]" 1
437 1 28 PRO QG 1 29 TYR QD 3.740 . 3.740 2.960 2.959 2.962 . 0 0 "[ . 1 . 2]" 1
438 1 28 PRO QG 1 29 TYR QE 4.100 . 4.100 3.052 3.050 3.053 . 0 0 "[ . 1 . 2]" 1
439 1 28 PRO HG2 1 29 TYR H 4.290 . 4.290 3.523 3.518 3.535 . 0 0 "[ . 1 . 2]" 1
440 1 28 PRO HG2 1 29 TYR QD 4.480 . 4.480 3.003 3.002 3.005 . 0 0 "[ . 1 . 2]" 1
441 1 28 PRO HG2 1 29 TYR QE 4.810 . 4.810 3.086 3.084 3.087 . 0 0 "[ . 1 . 2]" 1
442 1 28 PRO HG3 1 29 TYR H 4.290 . 4.290 4.254 4.253 4.258 . 0 0 "[ . 1 . 2]" 1
443 1 28 PRO HG3 1 29 TYR QD 4.480 . 4.480 4.484 4.482 4.486 0.006 18 0 "[ . 1 . 2]" 1
444 1 28 PRO HG3 1 29 TYR QE 4.810 . 4.810 4.822 4.820 4.823 0.013 12 0 "[ . 1 . 2]" 1
445 1 29 TYR H 1 29 TYR HB2 3.200 . 3.200 2.455 2.453 2.457 . 0 0 "[ . 1 . 2]" 1
446 1 29 TYR H 1 29 TYR HB3 3.680 . 3.680 3.634 3.631 3.637 . 0 0 "[ . 1 . 2]" 1
447 1 29 TYR H 1 29 TYR QD 3.420 . 3.420 2.258 2.248 2.269 . 0 0 "[ . 1 . 2]" 1
448 1 29 TYR H 1 29 TYR QE 4.870 . 4.870 4.373 4.365 4.381 . 0 0 "[ . 1 . 2]" 1
449 1 29 TYR H 1 30 GLY H 5.120 . 5.120 4.594 4.591 4.596 . 0 0 "[ . 1 . 2]" 1
450 1 29 TYR H 1 30 GLY QA 5.500 . 5.500 4.926 4.920 4.930 . 0 0 "[ . 1 . 2]" 1
451 1 29 TYR HA 1 29 TYR QD 3.310 . 3.310 3.060 3.055 3.065 . 0 0 "[ . 1 . 2]" 1
452 1 29 TYR HA 1 29 TYR QE 5.500 . 5.500 4.708 4.706 4.710 . 0 0 "[ . 1 . 2]" 1
453 1 29 TYR HA 1 30 GLY H 3.030 . 3.030 2.298 2.294 2.304 . 0 0 "[ . 1 . 2]" 1
454 1 29 TYR HA 1 30 GLY QA 5.400 . 5.400 3.899 3.897 3.901 . 0 0 "[ . 1 . 2]" 1
455 1 29 TYR HB2 1 30 GLY H 3.830 . 3.830 3.806 3.799 3.813 . 0 0 "[ . 1 . 2]" 1
456 1 29 TYR HB2 1 30 GLY QA 5.460 . 5.460 4.386 4.385 4.388 . 0 0 "[ . 1 . 2]" 1
457 1 29 TYR HB2 1 31 ILE MD 5.500 . 5.500 5.341 5.330 5.350 . 0 0 "[ . 1 . 2]" 1
458 1 29 TYR HB3 1 30 GLY H 3.400 . 3.400 2.651 2.642 2.659 . 0 0 "[ . 1 . 2]" 1
459 1 29 TYR QD 1 30 GLY H 4.410 . 4.410 3.846 3.840 3.851 . 0 0 "[ . 1 . 2]" 1
460 1 30 GLY H 1 31 ILE H 4.430 . 4.430 4.331 4.329 4.333 . 0 0 "[ . 1 . 2]" 1
461 1 30 GLY H 1 31 ILE MD 5.500 . 5.500 4.084 4.079 4.092 . 0 0 "[ . 1 . 2]" 1
462 1 30 GLY QA 1 31 ILE H . . 2.940 2.250 2.249 2.252 . 0 0 "[ . 1 . 2]" 1
463 1 30 GLY QA 1 31 ILE HB . . 5.230 4.533 4.529 4.537 . 0 0 "[ . 1 . 2]" 1
464 1 30 GLY QA 1 31 ILE MD 4.770 . 4.770 3.414 3.403 3.432 . 0 0 "[ . 1 . 2]" 1
465 1 30 GLY QA 1 31 ILE HG12 . . 4.580 3.183 3.179 3.187 . 0 0 "[ . 1 . 2]" 1
466 1 30 GLY QA 1 31 ILE HG13 5.500 . 5.500 4.778 4.774 4.781 . 0 0 "[ . 1 . 2]" 1
467 1 31 ILE H 1 31 ILE HB 3.460 . 3.460 2.904 2.901 2.910 . 0 0 "[ . 1 . 2]" 1
468 1 31 ILE H 1 31 ILE MD 4.170 . 4.170 3.549 3.544 3.555 . 0 0 "[ . 1 . 2]" 1
469 1 31 ILE H 1 31 ILE HG12 3.780 . 3.780 2.789 2.784 2.795 . 0 0 "[ . 1 . 2]" 1
470 1 31 ILE H 1 31 ILE HG13 4.280 . 4.280 4.223 4.220 4.227 . 0 0 "[ . 1 . 2]" 1
471 1 31 ILE H 1 31 ILE MG 4.180 . 4.180 3.993 3.992 3.995 . 0 0 "[ . 1 . 2]" 1
472 1 31 ILE H 1 32 CYS H 4.820 . 4.820 4.437 4.435 4.440 . 0 0 "[ . 1 . 2]" 1
473 1 31 ILE H 1 32 CYS HA 5.020 . 5.020 4.852 4.846 4.859 . 0 0 "[ . 1 . 2]" 1
474 1 31 ILE H 1 33 TYR QD 5.100 . 5.100 3.919 3.899 3.934 . 0 0 "[ . 1 . 2]" 1
475 1 31 ILE H 1 33 TYR QE 4.840 . 4.840 4.411 4.395 4.426 . 0 0 "[ . 1 . 2]" 1
476 1 31 ILE HA 1 31 ILE MD 3.620 . 3.620 2.428 2.402 2.444 . 0 0 "[ . 1 . 2]" 1
477 1 31 ILE HA 1 31 ILE HG12 3.550 . 3.550 3.350 3.345 3.354 . 0 0 "[ . 1 . 2]" 1
478 1 31 ILE HA 1 31 ILE HG13 3.990 . 3.990 3.917 3.912 3.920 . 0 0 "[ . 1 . 2]" 1
479 1 31 ILE HA 1 31 ILE MG 3.180 . 3.180 2.349 2.345 2.351 . 0 0 "[ . 1 . 2]" 1
480 1 31 ILE HA 1 32 CYS H 2.790 . 2.790 2.341 2.333 2.346 . 0 0 "[ . 1 . 2]" 1
481 1 31 ILE HB 1 31 ILE MD 3.380 . 3.380 3.282 3.281 3.283 . 0 0 "[ . 1 . 2]" 1
482 1 31 ILE HB 1 31 ILE HG13 2.890 . 2.890 2.457 2.454 2.459 . 0 0 "[ . 1 . 2]" 1
483 1 31 ILE HB 1 32 CYS H 3.950 . 3.950 3.580 3.566 3.585 . 0 0 "[ . 1 . 2]" 1
484 1 31 ILE HB 1 33 TYR QD 4.390 . 4.390 2.601 2.583 2.613 . 0 0 "[ . 1 . 2]" 1
485 1 31 ILE HB 1 33 TYR QE 3.470 . 3.470 2.265 2.257 2.270 . 0 0 "[ . 1 . 2]" 1
486 1 31 ILE MD 1 31 ILE MG 2.990 . 2.990 2.100 2.092 2.116 . 0 0 "[ . 1 . 2]" 1
487 1 31 ILE MD 1 32 CYS H 4.720 . 4.720 4.068 4.054 4.076 . 0 0 "[ . 1 . 2]" 1
488 1 31 ILE HG12 1 31 ILE MG 3.430 . 3.430 3.222 3.221 3.223 . 0 0 "[ . 1 . 2]" 1
489 1 31 ILE HG12 1 32 CYS H 5.230 . 5.230 5.113 5.107 5.119 . 0 0 "[ . 1 . 2]" 1
490 1 31 ILE HG12 1 33 TYR QE 4.530 . 4.530 3.435 3.419 3.444 . 0 0 "[ . 1 . 2]" 1
491 1 31 ILE HG13 1 31 ILE MG 3.450 . 3.450 2.349 2.348 2.350 . 0 0 "[ . 1 . 2]" 1
492 1 31 ILE HG13 1 33 TYR QD 5.160 . 5.160 4.671 4.654 4.686 . 0 0 "[ . 1 . 2]" 1
493 1 31 ILE HG13 1 33 TYR QE 4.560 . 4.560 2.986 2.973 3.007 . 0 0 "[ . 1 . 2]" 1
494 1 31 ILE MG 1 32 CYS H 3.210 . 3.210 2.053 2.037 2.058 . 0 0 "[ . 1 . 2]" 1
495 1 31 ILE MG 1 32 CYS HA 5.180 . 5.180 4.061 4.054 4.066 . 0 0 "[ . 1 . 2]" 1
496 1 31 ILE MG 1 33 TYR QD 4.360 . 4.360 3.615 3.605 3.625 . 0 0 "[ . 1 . 2]" 1
497 1 31 ILE MG 1 33 TYR QE 3.840 . 3.840 3.188 3.178 3.206 . 0 0 "[ . 1 . 2]" 1
498 1 32 CYS H 1 32 CYS HB2 3.150 . 3.150 2.462 2.421 2.487 . 0 0 "[ . 1 . 2]" 1
499 1 32 CYS H 1 32 CYS HB3 3.680 . 3.680 3.638 3.624 3.646 . 0 0 "[ . 1 . 2]" 1
500 1 32 CYS H 1 33 TYR H 4.760 . 4.760 4.217 4.210 4.223 . 0 0 "[ . 1 . 2]" 1
501 1 32 CYS H 1 33 TYR QE 5.500 . 5.500 5.520 5.518 5.524 0.024 18 0 "[ . 1 . 2]" 1
502 1 32 CYS HA 1 33 TYR H 2.720 . 2.720 2.197 2.194 2.200 . 0 0 "[ . 1 . 2]" 1
503 1 32 CYS HA 1 33 TYR HA 5.330 . 5.330 4.426 4.423 4.428 . 0 0 "[ . 1 . 2]" 1
504 1 32 CYS HA 1 33 TYR QD 5.130 . 5.130 4.572 4.557 4.585 . 0 0 "[ . 1 . 2]" 1
505 1 33 TYR H 1 33 TYR HB2 3.710 . 3.710 2.311 2.305 2.316 . 0 0 "[ . 1 . 2]" 1
506 1 33 TYR H 1 33 TYR HB3 3.820 . 3.820 3.550 3.547 3.555 . 0 0 "[ . 1 . 2]" 1
507 1 33 TYR H 1 33 TYR QD 4.110 . 4.110 3.272 3.252 3.291 . 0 0 "[ . 1 . 2]" 1
508 1 33 TYR H 1 34 ILE H 5.500 . 5.500 4.548 4.545 4.551 . 0 0 "[ . 1 . 2]" 1
509 1 33 TYR H 1 35 ILE MG 5.500 . 5.500 5.181 5.163 5.289 . 0 0 "[ . 1 . 2]" 1
510 1 33 TYR HA 1 33 TYR QD 3.510 . 3.510 2.755 2.731 2.783 . 0 0 "[ . 1 . 2]" 1
511 1 33 TYR HA 1 34 ILE H 2.890 . 2.890 2.318 2.295 2.327 . 0 0 "[ . 1 . 2]" 1
512 1 33 TYR HA 1 34 ILE HA 4.570 . 4.570 4.356 4.354 4.361 . 0 0 "[ . 1 . 2]" 1
513 1 33 TYR HA 1 34 ILE HB 4.930 . 4.930 4.376 4.364 4.378 . 0 0 "[ . 1 . 2]" 1
514 1 33 TYR HB2 1 34 ILE H 4.290 . 4.290 4.006 3.994 4.040 . 0 0 "[ . 1 . 2]" 1
515 1 33 TYR HB2 1 34 ILE HA 5.500 . 5.500 5.309 5.293 5.321 . 0 0 "[ . 1 . 2]" 1
516 1 33 TYR HB2 1 35 ILE MG 4.570 . 4.570 4.122 4.099 4.287 . 0 0 "[ . 1 . 2]" 1
517 1 33 TYR HB3 1 34 ILE H 3.440 . 3.440 2.709 2.686 2.766 . 0 0 "[ . 1 . 2]" 1
518 1 33 TYR HB3 1 34 ILE HB 5.500 . 5.500 5.351 5.333 5.404 . 0 0 "[ . 1 . 2]" 1
519 1 33 TYR HB3 1 35 ILE H 5.480 . 5.480 5.484 5.483 5.485 0.005 11 0 "[ . 1 . 2]" 1
520 1 33 TYR QD 1 34 ILE H 4.320 . 4.320 3.019 3.011 3.049 . 0 0 "[ . 1 . 2]" 1
521 1 34 ILE H 1 34 ILE HB 3.240 . 3.240 2.730 2.722 2.755 . 0 0 "[ . 1 . 2]" 1
522 1 34 ILE H 1 34 ILE MD 4.700 . 4.700 4.517 4.512 4.535 . 0 0 "[ . 1 . 2]" 1
523 1 34 ILE H 1 34 ILE HG13 4.720 . 4.720 4.493 4.491 4.503 . 0 0 "[ . 1 . 2]" 1
524 1 34 ILE H 1 34 ILE MG 3.590 . 3.590 2.117 2.115 2.120 . 0 0 "[ . 1 . 2]" 1
525 1 34 ILE H 1 35 ILE H 4.750 . 4.750 4.523 4.521 4.525 . 0 0 "[ . 1 . 2]" 1
526 1 34 ILE H 1 35 ILE HA 5.500 . 5.500 5.268 5.212 5.280 . 0 0 "[ . 1 . 2]" 1
527 1 34 ILE HA 1 34 ILE MD 4.300 . 4.300 3.519 3.517 3.523 . 0 0 "[ . 1 . 2]" 1
528 1 34 ILE HA 1 34 ILE HG12 3.300 . 3.300 3.340 3.338 3.341 0.041 14 0 "[ . 1 . 2]" 1
529 1 34 ILE HA 1 34 ILE HG13 3.580 . 3.580 2.274 2.273 2.276 . 0 0 "[ . 1 . 2]" 1
530 1 34 ILE HA 1 34 ILE MG 3.310 . 3.310 3.245 3.244 3.246 . 0 0 "[ . 1 . 2]" 1
531 1 34 ILE HA 1 35 ILE H 2.650 . 2.650 2.163 2.161 2.171 . 0 0 "[ . 1 . 2]" 1
532 1 34 ILE HA 1 35 ILE HG12 5.150 . 5.150 4.770 4.125 4.848 . 0 0 "[ . 1 . 2]" 1
533 1 34 ILE HA 1 35 ILE QG 4.360 . 4.360 3.480 3.457 3.659 . 0 0 "[ . 1 . 2]" 1
534 1 34 ILE HA 1 35 ILE HG13 5.150 . 5.150 3.598 3.540 4.090 . 0 0 "[ . 1 . 2]" 1
535 1 34 ILE HB 1 35 ILE H 4.360 . 4.360 4.220 4.206 4.223 . 0 0 "[ . 1 . 2]" 1
536 1 34 ILE MD 1 35 ILE H 5.440 . 5.440 4.196 4.169 4.203 . 0 0 "[ . 1 . 2]" 1
537 1 34 ILE HG12 1 34 ILE MG 2.880 . 2.880 2.263 2.261 2.264 . 0 0 "[ . 1 . 2]" 1
538 1 34 ILE HG12 1 35 ILE H 4.070 . 4.070 3.310 3.266 3.320 . 0 0 "[ . 1 . 2]" 1
539 1 34 ILE HG13 1 34 ILE MG 3.320 . 3.320 3.178 3.177 3.179 . 0 0 "[ . 1 . 2]" 1
540 1 34 ILE HG13 1 35 ILE H 4.390 . 4.390 2.571 2.540 2.578 . 0 0 "[ . 1 . 2]" 1
541 1 35 ILE H 1 35 ILE HB 3.810 . 3.810 3.788 3.749 3.795 . 0 0 "[ . 1 . 2]" 1
542 1 35 ILE H 1 35 ILE MD 5.500 . 5.500 3.377 3.323 3.825 . 0 0 "[ . 1 . 2]" 1
543 1 35 ILE H 1 35 ILE HG12 3.830 . 3.830 3.478 2.806 3.560 . 0 0 "[ . 1 . 2]" 1
544 1 35 ILE H 1 35 ILE QG 3.290 . 3.290 1.973 1.952 2.098 . 0 0 "[ . 1 . 2]" 1
545 1 35 ILE H 1 35 ILE HG13 3.830 . 3.830 1.988 1.961 2.165 . 0 0 "[ . 1 . 2]" 1
546 1 35 ILE H 1 35 ILE MG 3.290 . 3.290 3.238 3.141 3.255 . 0 0 "[ . 1 . 2]" 1
547 1 35 ILE HA 1 35 ILE MD 4.400 . 4.400 3.906 3.876 4.154 . 0 0 "[ . 1 . 2]" 1
548 1 35 ILE HA 1 35 ILE MG 3.330 . 3.330 2.228 2.227 2.230 . 0 0 "[ . 1 . 2]" 1
549 1 35 ILE HB 1 35 ILE MD 3.740 . 3.740 2.239 2.237 2.255 . 0 0 "[ . 1 . 2]" 1
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