NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584474 |
2mwa   |
25310 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwa
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 294
_Distance_constraint_stats_list.Viol_count 351
_Distance_constraint_stats_list.Viol_total 105.387
_Distance_constraint_stats_list.Viol_max 0.080
_Distance_constraint_stats_list.Viol_rms 0.0051
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0150
_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 4 ALA 0.039 0.018 11 0 "[ . 1 . 2]"
1 5 VAL 0.050 0.018 11 0 "[ . 1 . 2]"
1 6 SER 0.023 0.010 4 0 "[ . 1 . 2]"
1 7 GLU 0.098 0.031 12 0 "[ . 1 . 2]"
1 8 TRP 1.357 0.080 15 0 "[ . 1 . 2]"
1 9 THR 0.623 0.042 2 0 "[ . 1 . 2]"
1 10 GLU 0.008 0.003 9 0 "[ . 1 . 2]"
1 11 TYR 0.667 0.042 2 0 "[ . 1 . 2]"
1 12 LYS 0.701 0.039 7 0 "[ . 1 . 2]"
1 13 THR 0.666 0.039 7 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.156 0.014 7 0 "[ . 1 . 2]"
1 18 THR 0.100 0.015 5 0 "[ . 1 . 2]"
1 19 LEU 0.012 0.005 8 0 "[ . 1 . 2]"
1 20 TYR 0.231 0.015 5 0 "[ . 1 . 2]"
1 21 TYR 0.768 0.049 10 0 "[ . 1 . 2]"
1 22 ASN 0.269 0.026 12 0 "[ . 1 . 2]"
1 23 ASN 0.751 0.047 17 0 "[ . 1 . 2]"
1 24 ARG 1.768 0.080 15 0 "[ . 1 . 2]"
1 25 THR 0.101 0.026 12 0 "[ . 1 . 2]"
1 26 LEU 0.009 0.004 19 0 "[ . 1 . 2]"
1 27 GLU 0.030 0.011 14 0 "[ . 1 . 2]"
1 28 SER 0.145 0.012 15 0 "[ . 1 . 2]"
1 29 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 TRP 1.073 0.049 10 0 "[ . 1 . 2]"
1 31 GLU 0.096 0.015 5 0 "[ . 1 . 2]"
1 32 LYS 0.172 0.017 13 0 "[ . 1 . 2]"
1 33 PRO 0.174 0.017 13 0 "[ . 1 . 2]"
1 34 GLN 0.052 0.017 18 0 "[ . 1 . 2]"
1 35 GLU 0.291 0.022 14 0 "[ . 1 . 2]"
1 36 LEU 0.078 0.015 4 0 "[ . 1 . 2]"
1 37 LYS 0.030 0.015 4 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 4 ALA HA 1 5 VAL H 3.166 . 4.447 3.040 2.114 3.607 . 0 0 "[ . 1 . 2]" 1
2 1 4 ALA MB 1 5 VAL H 4.180 2.118 6.241 2.644 2.100 3.636 0.018 11 0 "[ . 1 . 2]" 1
3 1 5 VAL H 1 6 SER H 3.960 2.068 5.851 3.209 2.058 4.554 0.010 4 0 "[ . 1 . 2]" 1
4 1 5 VAL HA 1 6 SER H 3.123 . 4.372 2.826 2.182 3.563 . 0 0 "[ . 1 . 2]" 1
5 1 5 VAL HB 1 6 SER H 4.051 2.089 6.014 3.737 2.325 4.520 . 0 0 "[ . 1 . 2]" 1
6 1 5 VAL MG1 1 6 SER H 4.273 2.140 6.406 3.725 2.292 4.379 . 0 0 "[ . 1 . 2]" 1
7 1 6 SER H 1 7 GLU H 4.465 2.184 6.746 3.729 2.176 4.619 0.008 16 0 "[ . 1 . 2]" 1
8 1 6 SER HA 1 7 GLU H 3.338 . 4.752 2.308 2.118 3.445 . 0 0 "[ . 1 . 2]" 1
9 1 6 SER HA 1 8 TRP H 4.172 2.117 6.228 4.018 3.069 5.249 . 0 0 "[ . 1 . 2]" 1
10 1 6 SER HB2 1 7 GLU H 4.280 2.141 6.418 4.181 3.570 4.605 . 0 0 "[ . 1 . 2]" 1
11 1 6 SER HB2 1 8 TRP H 4.420 2.174 6.667 4.907 3.107 6.670 0.004 1 0 "[ . 1 . 2]" 1
12 1 6 SER HB3 1 7 GLU H 4.307 2.148 6.467 3.825 2.772 4.422 . 0 0 "[ . 1 . 2]" 1
13 1 6 SER HB3 1 8 TRP H 4.170 2.116 6.223 4.477 2.511 6.026 . 0 0 "[ . 1 . 2]" 1
14 1 7 GLU H 1 8 TRP H 3.973 2.071 5.875 2.652 2.175 3.111 . 0 0 "[ . 1 . 2]" 1
15 1 7 GLU HA 1 8 TRP H 3.745 2.018 5.471 3.480 3.282 3.592 . 0 0 "[ . 1 . 2]" 1
16 1 7 GLU HB2 1 8 TRP H 4.488 2.189 6.786 2.575 2.158 3.312 0.031 12 0 "[ . 1 . 2]" 1
17 1 7 GLU HB2 1 8 TRP HD1 3.971 2.070 5.872 3.153 2.376 4.224 . 0 0 "[ . 1 . 2]" 1
18 1 7 GLU HB2 1 22 ASN HD21 4.125 2.106 6.144 4.066 3.005 5.346 . 0 0 "[ . 1 . 2]" 1
19 1 7 GLU HB3 1 8 TRP H 4.237 2.132 6.343 3.550 2.350 4.303 . 0 0 "[ . 1 . 2]" 1
20 1 7 GLU HB3 1 8 TRP HD1 4.033 2.084 5.981 4.456 3.370 5.710 . 0 0 "[ . 1 . 2]" 1
21 1 7 GLU HB3 1 22 ASN HD21 4.192 2.121 6.263 3.737 2.969 4.557 . 0 0 "[ . 1 . 2]" 1
22 1 7 GLU HG2 1 8 TRP H 3.868 2.046 5.690 4.291 3.528 4.781 . 0 0 "[ . 1 . 2]" 1
23 1 8 TRP H 1 9 THR H 4.386 2.166 6.606 4.568 4.482 4.607 . 0 0 "[ . 1 . 2]" 1
24 1 8 TRP HA 1 9 THR H 3.214 . 4.533 2.292 2.184 2.344 . 0 0 "[ . 1 . 2]" 1
25 1 8 TRP HA 1 22 ASN HA 4.033 2.084 5.981 3.135 2.889 3.722 . 0 0 "[ . 1 . 2]" 1
26 1 8 TRP HA 1 23 ASN H 4.063 2.092 6.035 4.843 4.571 5.233 . 0 0 "[ . 1 . 2]" 1
27 1 8 TRP HB2 1 9 THR H 4.229 2.130 6.328 3.863 3.699 4.104 . 0 0 "[ . 1 . 2]" 1
28 1 8 TRP HB2 1 36 LEU MD1 4.483 2.188 6.778 4.208 2.183 5.295 0.005 10 0 "[ . 1 . 2]" 1
29 1 8 TRP HB2 1 36 LEU MD2 4.462 2.184 6.740 4.041 2.204 5.679 . 0 0 "[ . 1 . 2]" 1
30 1 8 TRP HB3 1 9 THR H 3.999 2.077 5.921 3.105 2.905 3.415 . 0 0 "[ . 1 . 2]" 1
31 1 8 TRP HB3 1 36 LEU MD1 4.642 2.225 7.059 5.375 3.577 6.555 . 0 0 "[ . 1 . 2]" 1
32 1 8 TRP HB3 1 36 LEU MD2 4.429 2.176 6.683 5.242 3.579 6.684 0.001 17 0 "[ . 1 . 2]" 1
33 1 8 TRP HD1 1 33 PRO HB2 4.428 2.176 6.680 5.658 4.836 6.005 . 0 0 "[ . 1 . 2]" 1
34 1 8 TRP HD1 1 33 PRO HG2 4.006 2.078 5.935 4.604 3.711 5.454 . 0 0 "[ . 1 . 2]" 1
35 1 8 TRP HD1 1 33 PRO HG3 4.176 2.118 6.235 5.370 4.229 6.207 . 0 0 "[ . 1 . 2]" 1
36 1 8 TRP HD1 1 35 GLU HB2 3.793 2.029 5.556 3.450 2.469 4.789 . 0 0 "[ . 1 . 2]" 1
37 1 8 TRP HD1 1 35 GLU HG2 3.861 2.045 5.677 5.506 3.992 5.692 0.016 2 0 "[ . 1 . 2]" 1
38 1 8 TRP HD1 1 36 LEU MD1 4.330 2.153 6.507 4.075 2.244 5.601 . 0 0 "[ . 1 . 2]" 1
39 1 8 TRP HD1 1 36 LEU MD2 4.400 2.169 6.630 3.935 2.162 6.631 0.007 12 0 "[ . 1 . 2]" 1
40 1 8 TRP HE1 1 22 ASN HD22 4.244 2.133 6.355 4.949 4.526 5.621 . 0 0 "[ . 1 . 2]" 1
41 1 8 TRP HE1 1 33 PRO HB2 4.259 2.137 6.381 4.804 4.007 5.382 . 0 0 "[ . 1 . 2]" 1
42 1 8 TRP HE1 1 33 PRO HB3 4.264 2.138 6.390 5.976 5.081 6.397 0.007 18 0 "[ . 1 . 2]" 1
43 1 8 TRP HE1 1 33 PRO HG2 4.448 2.180 6.715 4.837 3.725 5.664 . 0 0 "[ . 1 . 2]" 1
44 1 8 TRP HE1 1 33 PRO HG3 4.380 2.165 6.595 5.383 4.349 6.031 . 0 0 "[ . 1 . 2]" 1
45 1 8 TRP HE1 1 35 GLU HB3 4.448 2.180 6.715 2.378 2.168 3.289 0.012 19 0 "[ . 1 . 2]" 1
46 1 8 TRP HE1 1 35 GLU HG2 4.091 2.098 6.085 3.655 2.096 4.499 0.002 12 0 "[ . 1 . 2]" 1
47 1 8 TRP HE3 1 9 THR H 3.960 2.068 5.851 4.382 4.036 4.727 . 0 0 "[ . 1 . 2]" 1
48 1 8 TRP HE3 1 20 TYR HA 4.127 2.106 6.148 4.956 4.592 5.234 . 0 0 "[ . 1 . 2]" 1
49 1 8 TRP HE3 1 20 TYR HB2 3.856 2.044 5.668 3.988 3.471 4.178 . 0 0 "[ . 1 . 2]" 1
50 1 8 TRP HE3 1 20 TYR HB3 3.563 . 5.151 3.252 2.781 3.627 . 0 0 "[ . 1 . 2]" 1
51 1 8 TRP HE3 1 20 TYR QD 4.307 2.148 6.466 4.919 3.992 5.464 . 0 0 "[ . 1 . 2]" 1
52 1 8 TRP HE3 1 22 ASN HB3 4.352 2.158 6.546 2.297 2.147 2.573 0.011 15 0 "[ . 1 . 2]" 1
53 1 8 TRP HE3 1 29 THR MG 4.411 2.172 6.649 4.692 3.841 5.648 . 0 0 "[ . 1 . 2]" 1
54 1 8 TRP HE3 1 33 PRO HG2 4.404 2.170 6.638 5.486 4.431 6.241 . 0 0 "[ . 1 . 2]" 1
55 1 8 TRP HE3 1 33 PRO HG3 4.258 2.136 6.379 4.541 3.964 5.610 . 0 0 "[ . 1 . 2]" 1
56 1 8 TRP HH2 1 22 ASN HB2 4.428 2.176 6.680 5.411 5.008 5.788 . 0 0 "[ . 1 . 2]" 1
57 1 8 TRP HH2 1 22 ASN HB3 4.227 2.129 6.324 4.264 4.015 4.596 . 0 0 "[ . 1 . 2]" 1
58 1 8 TRP HH2 1 24 ARG HA 4.164 2.115 6.214 6.255 6.221 6.294 0.080 15 0 "[ . 1 . 2]" 1
59 1 8 TRP HH2 1 27 GLU HB2 4.120 2.105 6.135 4.959 4.205 5.844 . 0 0 "[ . 1 . 2]" 1
60 1 8 TRP HH2 1 27 GLU HB3 4.274 2.140 6.408 3.722 3.041 4.366 . 0 0 "[ . 1 . 2]" 1
61 1 8 TRP HH2 1 27 GLU HG2 4.348 2.157 6.538 4.356 3.112 5.449 . 0 0 "[ . 1 . 2]" 1
62 1 8 TRP HH2 1 27 GLU HG3 4.294 2.145 6.443 5.602 4.532 6.446 0.003 15 0 "[ . 1 . 2]" 1
63 1 8 TRP HH2 1 29 THR MG 4.012 2.080 5.945 4.728 3.543 5.883 . 0 0 "[ . 1 . 2]" 1
64 1 8 TRP HH2 1 33 PRO HG3 4.472 2.186 6.758 5.721 4.483 6.528 . 0 0 "[ . 1 . 2]" 1
65 1 8 TRP HZ2 1 22 ASN HB3 4.326 2.152 6.500 5.280 4.888 5.632 . 0 0 "[ . 1 . 2]" 1
66 1 8 TRP HZ2 1 22 ASN HD21 3.929 2.061 5.797 3.568 3.365 4.039 . 0 0 "[ . 1 . 2]" 1
67 1 8 TRP HZ2 1 29 THR MG 4.458 2.183 6.733 5.679 4.524 6.539 . 0 0 "[ . 1 . 2]" 1
68 1 8 TRP HZ2 1 33 PRO HB3 4.369 2.162 6.576 5.479 4.440 6.334 . 0 0 "[ . 1 . 2]" 1
69 1 8 TRP HZ2 1 33 PRO HG2 5.071 2.324 7.818 5.713 4.320 6.602 . 0 0 "[ . 1 . 2]" 1
70 1 8 TRP HZ2 1 33 PRO HG3 4.240 2.132 6.349 5.513 4.197 6.097 . 0 0 "[ . 1 . 2]" 1
71 1 8 TRP HZ3 1 20 TYR HB2 3.894 2.052 5.735 5.524 4.969 5.746 0.011 12 0 "[ . 1 . 2]" 1
72 1 8 TRP HZ3 1 20 TYR HB3 3.968 2.070 5.867 5.368 4.843 5.776 . 0 0 "[ . 1 . 2]" 1
73 1 8 TRP HZ3 1 22 ASN HB3 4.217 2.127 6.306 2.671 2.464 2.921 . 0 0 "[ . 1 . 2]" 1
74 1 8 TRP HZ3 1 24 ARG HA 4.386 2.166 6.606 6.575 6.366 6.635 0.029 9 0 "[ . 1 . 2]" 1
75 1 8 TRP HZ3 1 29 THR MG 3.943 2.064 5.823 4.069 3.047 5.408 . 0 0 "[ . 1 . 2]" 1
76 1 9 THR H 1 11 TYR QE 4.629 2.222 7.036 7.067 7.059 7.078 0.042 2 0 "[ . 1 . 2]" 1
77 1 9 THR H 1 21 TYR H 3.981 2.073 5.890 3.005 2.811 3.293 . 0 0 "[ . 1 . 2]" 1
78 1 9 THR H 1 21 TYR QD 4.601 2.216 6.986 4.463 3.912 5.063 . 0 0 "[ . 1 . 2]" 1
79 1 9 THR H 1 22 ASN HA 4.206 2.124 6.288 3.635 3.391 3.837 . 0 0 "[ . 1 . 2]" 1
80 1 9 THR HA 1 10 GLU H 3.092 . 4.318 2.140 2.110 2.167 . 0 0 "[ . 1 . 2]" 1
81 1 9 THR HB 1 10 GLU H 4.268 2.139 6.397 4.151 4.050 4.250 . 0 0 "[ . 1 . 2]" 1
82 1 9 THR HB 1 11 TYR QD 4.266 2.138 6.394 3.242 2.999 3.434 . 0 0 "[ . 1 . 2]" 1
83 1 9 THR HB 1 11 TYR QE 3.623 . 5.256 4.833 4.753 4.944 . 0 0 "[ . 1 . 2]" 1
84 1 9 THR HB 1 21 TYR QD 4.246 2.134 6.357 3.158 2.634 3.511 . 0 0 "[ . 1 . 2]" 1
85 1 9 THR MG 1 10 GLU H 4.064 2.092 6.036 2.650 2.453 2.823 . 0 0 "[ . 1 . 2]" 1
86 1 9 THR MG 1 11 TYR QD 4.332 2.154 6.511 2.874 2.492 3.079 . 0 0 "[ . 1 . 2]" 1
87 1 9 THR MG 1 11 TYR QE 4.076 2.095 6.058 3.717 3.598 3.757 . 0 0 "[ . 1 . 2]" 1
88 1 9 THR MG 1 21 TYR QD 4.617 2.219 7.015 3.529 2.975 3.919 . 0 0 "[ . 1 . 2]" 1
89 1 10 GLU H 1 11 TYR H 4.304 2.147 6.461 4.228 4.053 4.349 . 0 0 "[ . 1 . 2]" 1
90 1 10 GLU HA 1 11 TYR H 3.278 . 4.645 2.091 2.033 2.135 . 0 0 "[ . 1 . 2]" 1
91 1 10 GLU HA 1 20 TYR QD 4.290 2.144 6.436 3.473 2.141 4.454 0.003 9 0 "[ . 1 . 2]" 1
92 1 10 GLU HA 1 20 TYR QE 4.525 2.198 6.852 3.705 2.448 4.632 . 0 0 "[ . 1 . 2]" 1
93 1 10 GLU HA 1 21 TYR H 4.287 2.143 6.432 4.879 4.774 5.052 . 0 0 "[ . 1 . 2]" 1
94 1 10 GLU HB2 1 11 TYR H 4.125 2.106 6.144 4.264 4.014 4.458 . 0 0 "[ . 1 . 2]" 1
95 1 10 GLU HB2 1 20 TYR QD 4.341 2.156 6.526 5.702 4.773 6.461 . 0 0 "[ . 1 . 2]" 1
96 1 10 GLU HB2 1 20 TYR QE 4.158 2.113 6.202 5.208 4.035 6.205 0.003 3 0 "[ . 1 . 2]" 1
97 1 10 GLU HG2 1 11 TYR H 4.154 2.113 6.196 5.247 4.230 5.754 . 0 0 "[ . 1 . 2]" 1
98 1 10 GLU HG2 1 20 TYR QD 4.155 2.113 6.198 4.516 4.242 4.892 . 0 0 "[ . 1 . 2]" 1
99 1 10 GLU HG2 1 20 TYR QE 4.027 2.083 5.972 3.715 3.369 4.623 . 0 0 "[ . 1 . 2]" 1
100 1 11 TYR H 1 18 THR MG 4.409 2.171 6.647 5.181 4.763 5.579 . 0 0 "[ . 1 . 2]" 1
101 1 11 TYR H 1 19 LEU H 4.214 2.126 6.115 3.356 3.109 3.657 . 0 0 "[ . 1 . 2]" 1
102 1 11 TYR H 1 20 TYR HA 4.098 2.100 6.096 3.638 3.263 4.106 . 0 0 "[ . 1 . 2]" 1
103 1 11 TYR HA 1 12 LYS H 4.532 2.200 6.865 2.238 2.199 2.291 0.001 6 0 "[ . 1 . 2]" 1
104 1 11 TYR HB2 1 12 LYS H 4.810 2.264 7.356 4.627 4.588 4.658 . 0 0 "[ . 1 . 2]" 1
105 1 11 TYR HB3 1 12 LYS H 5.191 2.352 8.031 4.320 4.271 4.339 . 0 0 "[ . 1 . 2]" 1
106 1 11 TYR QD 1 13 THR H 4.298 2.146 6.450 5.199 4.718 5.409 . 0 0 "[ . 1 . 2]" 1
107 1 11 TYR QD 1 19 LEU H 4.557 2.205 6.908 4.898 4.548 5.087 . 0 0 "[ . 1 . 2]" 1
108 1 11 TYR QD 1 21 TYR H 4.372 2.163 6.581 3.474 3.132 3.793 . 0 0 "[ . 1 . 2]" 1
109 1 11 TYR QD 1 21 TYR HB2 4.161 2.114 6.207 3.562 3.059 4.050 . 0 0 "[ . 1 . 2]" 1
110 1 11 TYR QE 1 13 THR H 4.576 2.210 6.942 6.724 6.121 6.948 0.006 2 0 "[ . 1 . 2]" 1
111 1 11 TYR QE 1 13 THR MG 4.781 2.257 7.306 3.853 3.179 4.209 . 0 0 "[ . 1 . 2]" 1
112 1 11 TYR QE 1 17 LYS HB2 4.450 2.181 6.718 6.483 6.178 6.727 0.009 11 0 "[ . 1 . 2]" 1
113 1 11 TYR QE 1 17 LYS HB3 4.437 2.178 6.697 5.934 5.441 6.331 . 0 0 "[ . 1 . 2]" 1
114 1 11 TYR QE 1 17 LYS HG2 4.306 2.148 6.465 5.533 5.062 5.907 . 0 0 "[ . 1 . 2]" 1
115 1 11 TYR QE 1 19 LEU H 4.593 2.214 6.973 6.791 6.365 6.977 0.005 8 0 "[ . 1 . 2]" 1
116 1 11 TYR QE 1 21 TYR H 4.496 2.191 6.801 5.494 5.187 5.797 . 0 0 "[ . 1 . 2]" 1
117 1 11 TYR QE 1 21 TYR HB2 3.968 2.069 5.866 4.495 3.893 5.107 . 0 0 "[ . 1 . 2]" 1
118 1 11 TYR QE 1 21 TYR HB3 4.149 2.111 6.186 3.972 3.363 4.493 . 0 0 "[ . 1 . 2]" 1
119 1 12 LYS HA 1 13 THR H 4.938 2.293 7.583 2.261 2.255 2.269 0.039 7 0 "[ . 1 . 2]" 1
120 1 12 LYS HA 1 18 THR HA 4.946 2.295 7.596 3.167 2.860 3.371 . 0 0 "[ . 1 . 2]" 1
121 1 12 LYS HA 1 19 LEU H 4.651 2.227 7.075 3.515 3.277 3.770 . 0 0 "[ . 1 . 2]" 1
122 1 12 LYS HA 1 20 TYR QE 4.584 2.212 6.956 6.788 6.444 6.968 0.012 3 0 "[ . 1 . 2]" 1
123 1 12 LYS HB2 1 13 THR H 4.542 2.202 6.882 4.241 3.916 4.430 . 0 0 "[ . 1 . 2]" 1
124 1 12 LYS HB2 1 18 THR MG 4.484 2.189 6.780 5.620 4.934 6.035 . 0 0 "[ . 1 . 2]" 1
125 1 12 LYS HB3 1 13 THR H 4.189 2.120 6.257 3.333 3.102 3.662 . 0 0 "[ . 1 . 2]" 1
126 1 12 LYS HB3 1 18 THR MG 4.077 2.095 6.060 4.873 4.036 5.210 . 0 0 "[ . 1 . 2]" 1
127 1 12 LYS HE2 1 18 THR MG 4.346 2.157 6.535 2.975 2.153 4.134 0.004 4 0 "[ . 1 . 2]" 1
128 1 12 LYS HG2 1 13 THR H 4.471 2.186 6.757 4.439 3.705 4.856 . 0 0 "[ . 1 . 2]" 1
129 1 12 LYS HG2 1 18 THR MG 4.212 2.126 6.298 3.139 2.576 3.486 . 0 0 "[ . 1 . 2]" 1
130 1 13 THR H 1 14 ALA H 4.337 2.155 6.519 4.383 4.291 4.461 . 0 0 "[ . 1 . 2]" 1
131 1 13 THR H 1 17 LYS H 4.019 2.081 5.957 2.759 2.519 3.029 . 0 0 "[ . 1 . 2]" 1
132 1 13 THR H 1 18 THR HA 4.676 2.233 7.120 4.663 4.429 4.785 . 0 0 "[ . 1 . 2]" 1
133 1 13 THR HA 1 14 ALA H 3.286 . 4.661 2.295 2.265 2.339 . 0 0 "[ . 1 . 2]" 1
134 1 13 THR HB 1 14 ALA H 3.652 . 5.308 2.887 2.634 3.833 . 0 0 "[ . 1 . 2]" 1
135 1 13 THR HB 1 15 ASP H 4.227 2.129 6.325 2.793 2.226 4.118 . 0 0 "[ . 1 . 2]" 1
136 1 13 THR MG 1 14 ALA H 3.621 . 5.253 3.760 3.515 3.997 . 0 0 "[ . 1 . 2]" 1
137 1 13 THR MG 1 30 TRP HZ3 4.736 2.247 7.225 6.510 5.519 7.210 . 0 0 "[ . 1 . 2]" 1
138 1 14 ALA H 1 15 ASP H 4.049 2.088 6.010 2.720 2.621 2.934 . 0 0 "[ . 1 . 2]" 1
139 1 14 ALA HA 1 15 ASP H 4.076 2.094 6.057 3.319 3.125 3.466 . 0 0 "[ . 1 . 2]" 1
140 1 14 ALA MB 1 15 ASP H 4.185 2.120 6.250 3.169 2.931 3.475 . 0 0 "[ . 1 . 2]" 1
141 1 15 ASP H 1 16 GLY H 3.493 . 5.027 2.615 2.346 3.517 . 0 0 "[ . 1 . 2]" 1
142 1 15 ASP H 1 17 LYS H 4.225 2.129 6.321 4.049 3.276 4.689 . 0 0 "[ . 1 . 2]" 1
143 1 15 ASP HA 1 16 GLY H 3.986 2.074 5.898 3.248 2.521 3.382 . 0 0 "[ . 1 . 2]" 1
144 1 15 ASP HB2 1 16 GLY H 4.594 2.214 6.973 4.363 4.255 4.645 . 0 0 "[ . 1 . 2]" 1
145 1 15 ASP HB3 1 16 GLY H 4.523 2.198 6.849 3.544 3.329 4.385 . 0 0 "[ . 1 . 2]" 1
146 1 16 GLY H 1 17 LYS H 3.710 2.010 5.409 2.466 2.177 3.178 . 0 0 "[ . 1 . 2]" 1
147 1 16 GLY HA2 1 17 LYS H 4.060 2.091 6.028 2.667 2.433 2.934 . 0 0 "[ . 1 . 2]" 1
148 1 16 GLY HA3 1 17 LYS H 4.205 2.124 6.286 3.526 3.466 3.588 . 0 0 "[ . 1 . 2]" 1
149 1 17 LYS H 1 18 THR H 4.287 2.143 6.432 4.146 3.884 4.386 . 0 0 "[ . 1 . 2]" 1
150 1 17 LYS HA 1 18 THR H 2.843 . 3.877 2.161 2.137 2.184 . 0 0 "[ . 1 . 2]" 1
151 1 17 LYS HB2 1 18 THR H 3.607 . 5.228 4.454 4.311 4.578 . 0 0 "[ . 1 . 2]" 1
152 1 17 LYS HB2 1 30 TRP HE3 4.308 2.148 6.469 6.182 5.997 6.469 0.000 14 0 "[ . 1 . 2]" 1
153 1 17 LYS HB2 1 30 TRP HZ3 4.132 2.107 6.157 4.194 3.847 4.434 . 0 0 "[ . 1 . 2]" 1
154 1 17 LYS HB3 1 18 THR H 3.931 2.061 5.802 4.300 4.156 4.457 . 0 0 "[ . 1 . 2]" 1
155 1 17 LYS HB3 1 30 TRP HZ3 4.176 2.118 6.235 4.601 4.193 4.911 . 0 0 "[ . 1 . 2]" 1
156 1 17 LYS HD2 1 18 THR H 4.273 2.140 6.406 5.762 5.464 6.058 . 0 0 "[ . 1 . 2]" 1
157 1 17 LYS HE2 1 30 TRP HZ3 4.171 2.116 6.225 5.125 3.783 5.790 . 0 0 "[ . 1 . 2]" 1
158 1 17 LYS HG2 1 18 THR H 3.930 2.061 5.800 3.503 3.139 3.922 . 0 0 "[ . 1 . 2]" 1
159 1 17 LYS HG2 1 30 TRP HZ3 4.395 2.168 6.622 2.764 2.196 3.543 . 0 0 "[ . 1 . 2]" 1
160 1 17 LYS HG3 1 30 TRP HZ3 4.444 2.179 6.709 2.175 2.165 2.210 0.014 7 0 "[ . 1 . 2]" 1
161 1 18 THR HA 1 19 LEU H 4.256 2.136 6.376 2.215 2.157 2.276 . 0 0 "[ . 1 . 2]" 1
162 1 18 THR MG 1 19 LEU H 4.239 2.132 6.345 3.461 3.329 4.023 . 0 0 "[ . 1 . 2]" 1
163 1 18 THR MG 1 20 TYR QD 4.462 2.184 6.741 3.422 2.973 4.688 . 0 0 "[ . 1 . 2]" 1
164 1 18 THR MG 1 20 TYR QE 4.185 2.120 6.250 2.534 2.159 3.354 . 0 0 "[ . 1 . 2]" 1
165 1 18 THR MG 1 31 GLU HG2 4.179 2.118 6.240 6.215 6.024 6.255 0.015 5 0 "[ . 1 . 2]" 1
166 1 19 LEU HA 1 20 TYR H 3.395 . 4.853 2.133 2.097 2.190 . 0 0 "[ . 1 . 2]" 1
167 1 19 LEU HA 1 30 TRP HA 4.187 2.120 6.253 2.850 2.740 2.993 . 0 0 "[ . 1 . 2]" 1
168 1 19 LEU HA 1 30 TRP HE3 3.848 2.042 5.655 3.693 3.564 3.790 . 0 0 "[ . 1 . 2]" 1
169 1 19 LEU HB2 1 30 TRP HE3 5.002 2.308 7.696 3.542 3.503 3.596 . 0 0 "[ . 1 . 2]" 1
170 1 19 LEU HB3 1 30 TRP HE3 4.860 2.275 7.444 4.919 4.847 4.999 . 0 0 "[ . 1 . 2]" 1
171 1 20 TYR H 1 29 THR H 4.341 2.156 6.527 3.245 3.028 3.583 . 0 0 "[ . 1 . 2]" 1
172 1 20 TYR H 1 30 TRP HA 4.294 2.145 6.443 3.451 3.177 3.713 . 0 0 "[ . 1 . 2]" 1
173 1 20 TYR HA 1 21 TYR H 3.322 . 4.723 2.217 2.158 2.260 . 0 0 "[ . 1 . 2]" 1
174 1 20 TYR HB2 1 21 TYR H 4.372 2.163 6.582 4.495 4.432 4.528 . 0 0 "[ . 1 . 2]" 1
175 1 20 TYR HB2 1 29 THR MG 4.097 2.099 6.095 4.015 3.831 4.287 . 0 0 "[ . 1 . 2]" 1
176 1 20 TYR HB3 1 21 TYR H 3.830 2.038 5.623 4.018 3.960 4.061 . 0 0 "[ . 1 . 2]" 1
177 1 20 TYR HB3 1 29 THR MG 4.158 2.113 6.203 4.966 4.678 5.362 . 0 0 "[ . 1 . 2]" 1
178 1 20 TYR QD 1 21 TYR H 4.469 2.185 6.753 4.730 4.308 4.871 . 0 0 "[ . 1 . 2]" 1
179 1 20 TYR QD 1 29 THR MG 4.294 2.145 6.443 4.720 4.109 5.228 . 0 0 "[ . 1 . 2]" 1
180 1 20 TYR QD 1 31 GLU HA 4.467 2.185 6.750 5.533 4.971 5.888 . 0 0 "[ . 1 . 2]" 1
181 1 20 TYR QD 1 32 LYS HD2 4.281 2.142 6.420 5.597 5.166 5.820 . 0 0 "[ . 1 . 2]" 1
182 1 20 TYR QD 1 32 LYS HG2 4.449 2.180 6.717 4.045 3.862 4.381 . 0 0 "[ . 1 . 2]" 1
183 1 20 TYR QD 1 33 PRO HB2 4.520 2.197 6.843 5.824 5.186 6.755 . 0 0 "[ . 1 . 2]" 1
184 1 20 TYR QD 1 33 PRO HD2 3.666 . 5.331 3.460 2.552 4.156 . 0 0 "[ . 1 . 2]" 1
185 1 20 TYR QD 1 33 PRO HD3 4.211 2.126 6.296 3.196 2.216 4.112 . 0 0 "[ . 1 . 2]" 1
186 1 20 TYR QD 1 33 PRO HG2 3.670 2.001 5.339 3.992 3.197 4.987 . 0 0 "[ . 1 . 2]" 1
187 1 20 TYR QD 1 33 PRO HG3 4.564 2.207 6.921 3.925 3.285 5.265 . 0 0 "[ . 1 . 2]" 1
188 1 20 TYR QD 1 36 LEU HB3 4.611 2.218 7.005 5.685 3.201 6.827 . 0 0 "[ . 1 . 2]" 1
189 1 20 TYR QD 1 36 LEU MD1 4.523 2.198 6.848 4.047 2.194 6.838 0.003 11 0 "[ . 1 . 2]" 1
190 1 20 TYR QD 1 36 LEU MD2 4.130 2.107 6.153 3.895 2.130 5.830 . 0 0 "[ . 1 . 2]" 1
191 1 20 TYR QE 1 29 THR MG 4.670 2.232 7.108 6.011 5.189 6.584 . 0 0 "[ . 1 . 2]" 1
192 1 20 TYR QE 1 30 TRP H 4.662 2.230 7.094 6.915 6.299 7.109 0.015 5 0 "[ . 1 . 2]" 1
193 1 20 TYR QE 1 31 GLU HA 4.384 2.165 6.602 5.425 4.568 5.924 . 0 0 "[ . 1 . 2]" 1
194 1 20 TYR QE 1 32 LYS HB2 4.288 2.143 6.432 4.730 4.401 5.230 . 0 0 "[ . 1 . 2]" 1
195 1 20 TYR QE 1 32 LYS HB3 3.967 2.069 5.865 3.818 3.230 4.918 . 0 0 "[ . 1 . 2]" 1
196 1 20 TYR QE 1 32 LYS HD2 3.983 2.073 5.892 3.510 3.036 3.596 . 0 0 "[ . 1 . 2]" 1
197 1 20 TYR QE 1 32 LYS HG2 4.302 2.147 6.458 2.205 2.136 2.714 0.011 17 0 "[ . 1 . 2]" 1
198 1 20 TYR QE 1 33 PRO HD2 3.869 2.047 5.692 3.428 2.914 4.455 . 0 0 "[ . 1 . 2]" 1
199 1 20 TYR QE 1 33 PRO HD3 4.284 2.142 6.425 3.935 3.489 4.697 . 0 0 "[ . 1 . 2]" 1
200 1 20 TYR QE 1 36 LEU HB3 4.539 2.201 6.877 4.952 2.259 6.255 . 0 0 "[ . 1 . 2]" 1
201 1 20 TYR QE 1 36 LEU MD1 4.539 2.201 6.877 3.312 2.193 6.812 0.008 19 0 "[ . 1 . 2]" 1
202 1 20 TYR QE 1 36 LEU MD2 4.241 2.133 6.350 3.238 2.128 5.203 0.005 7 0 "[ . 1 . 2]" 1
203 1 21 TYR H 1 30 TRP HZ2 4.165 2.115 6.215 6.252 6.243 6.264 0.049 10 0 "[ . 1 . 2]" 1
204 1 21 TYR HA 1 22 ASN H 3.710 2.010 5.410 2.146 2.111 2.185 . 0 0 "[ . 1 . 2]" 1
205 1 21 TYR HA 1 28 SER HA 4.067 2.092 6.041 2.316 2.091 2.557 0.001 15 0 "[ . 1 . 2]" 1
206 1 21 TYR HB2 1 22 ASN H 3.987 2.074 5.901 4.187 4.075 4.280 . 0 0 "[ . 1 . 2]" 1
207 1 21 TYR HB3 1 30 TRP HE1 4.740 2.248 7.231 6.975 6.797 7.230 . 0 0 "[ . 1 . 2]" 1
208 1 21 TYR QD 1 23 ASN HA 4.185 2.120 6.250 5.413 5.262 5.568 . 0 0 "[ . 1 . 2]" 1
209 1 21 TYR QD 1 23 ASN HB3 4.229 2.130 6.328 5.804 5.599 5.981 . 0 0 "[ . 1 . 2]" 1
210 1 21 TYR QD 1 26 LEU HA 4.517 2.196 6.838 4.127 3.738 4.737 . 0 0 "[ . 1 . 2]" 1
211 1 21 TYR QD 1 26 LEU MD2 4.779 2.257 7.301 3.791 3.599 4.001 . 0 0 "[ . 1 . 2]" 1
212 1 21 TYR QD 1 28 SER HA 4.294 2.145 6.443 3.923 3.502 4.456 . 0 0 "[ . 1 . 2]" 1
213 1 21 TYR QD 1 28 SER HB2 3.948 2.065 5.831 4.358 3.936 4.792 . 0 0 "[ . 1 . 2]" 1
214 1 21 TYR QE 1 23 ASN HA 3.757 2.021 5.494 4.537 4.290 4.687 . 0 0 "[ . 1 . 2]" 1
215 1 21 TYR QE 1 23 ASN HB2 4.102 2.100 6.103 5.840 5.544 6.057 . 0 0 "[ . 1 . 2]" 1
216 1 21 TYR QE 1 23 ASN HB3 4.122 2.105 6.138 4.754 4.510 4.990 . 0 0 "[ . 1 . 2]" 1
217 1 21 TYR QE 1 26 LEU HA 3.995 2.076 5.915 3.397 3.057 3.995 . 0 0 "[ . 1 . 2]" 1
218 1 21 TYR QE 1 26 LEU HB2 4.543 2.202 6.884 4.387 3.935 5.004 . 0 0 "[ . 1 . 2]" 1
219 1 21 TYR QE 1 26 LEU HB3 4.362 2.160 6.563 2.783 2.246 3.559 . 0 0 "[ . 1 . 2]" 1
220 1 21 TYR QE 1 26 LEU MD2 4.316 2.150 6.482 2.266 2.145 2.555 0.004 19 0 "[ . 1 . 2]" 1
221 1 21 TYR QE 1 28 SER HB2 4.270 2.139 6.400 6.165 5.804 6.407 0.007 12 0 "[ . 1 . 2]" 1
222 1 22 ASN H 1 28 SER HA 4.292 2.144 6.440 3.304 2.972 3.758 . 0 0 "[ . 1 . 2]" 1
223 1 22 ASN HA 1 23 ASN H 3.099 . 4.330 2.364 2.322 2.405 . 0 0 "[ . 1 . 2]" 1
224 1 22 ASN HB2 1 23 ASN H 4.367 2.162 6.572 3.818 3.763 3.888 . 0 0 "[ . 1 . 2]" 1
225 1 22 ASN HB2 1 27 GLU H 3.826 2.037 5.615 5.509 5.250 5.626 0.011 14 0 "[ . 1 . 2]" 1
226 1 22 ASN HB3 1 23 ASN H 4.486 2.189 6.782 3.738 3.661 3.917 . 0 0 "[ . 1 . 2]" 1
227 1 22 ASN HB3 1 27 GLU H 4.137 2.109 6.165 3.949 3.617 4.089 . 0 0 "[ . 1 . 2]" 1
228 1 22 ASN HD21 1 25 THR MG 4.463 2.184 6.743 6.663 6.199 6.769 0.026 12 0 "[ . 1 . 2]" 1
229 1 22 ASN HD21 1 35 GLU HB2 4.069 2.093 6.046 5.980 5.326 6.068 0.022 14 0 "[ . 1 . 2]" 1
230 1 23 ASN H 1 24 ARG H 1.750 . 2.250 2.288 2.273 2.297 0.047 17 0 "[ . 1 . 2]" 1
231 1 23 ASN HA 1 24 ARG H 3.342 . 4.760 3.243 3.199 3.345 . 0 0 "[ . 1 . 2]" 1
232 1 23 ASN HB2 1 24 ARG H 3.558 . 5.142 4.265 4.082 4.351 . 0 0 "[ . 1 . 2]" 1
233 1 23 ASN HB3 1 24 ARG H 3.574 . 5.169 4.340 4.228 4.382 . 0 0 "[ . 1 . 2]" 1
234 1 24 ARG H 1 25 THR H 3.295 . 4.676 3.492 3.278 3.689 . 0 0 "[ . 1 . 2]" 1
235 1 24 ARG H 1 26 LEU H 4.011 2.080 5.943 3.452 3.384 3.778 . 0 0 "[ . 1 . 2]" 1
236 1 24 ARG HA 1 25 THR H 3.965 2.069 5.862 3.487 3.467 3.521 . 0 0 "[ . 1 . 2]" 1
237 1 24 ARG HB2 1 25 THR H 3.538 . 5.105 2.162 1.961 2.439 0.010 20 0 "[ . 1 . 2]" 1
238 1 24 ARG HB3 1 25 THR H 3.744 2.018 5.469 2.315 2.180 2.577 . 0 0 "[ . 1 . 2]" 1
239 1 24 ARG HG2 1 25 THR H 3.666 . 5.331 4.463 4.395 4.667 . 0 0 "[ . 1 . 2]" 1
240 1 24 ARG HG3 1 25 THR H 4.057 2.090 6.024 4.357 4.169 4.584 . 0 0 "[ . 1 . 2]" 1
241 1 25 THR H 1 26 LEU H 3.156 . 4.429 2.019 1.937 2.178 . 0 0 "[ . 1 . 2]" 1
242 1 25 THR H 1 27 GLU H 4.298 2.146 6.451 2.688 2.313 3.259 . 0 0 "[ . 1 . 2]" 1
243 1 25 THR HA 1 26 LEU H 4.028 2.083 5.972 3.122 3.078 3.189 . 0 0 "[ . 1 . 2]" 1
244 1 25 THR MG 1 26 LEU H 4.456 2.182 6.730 3.923 3.154 4.432 . 0 0 "[ . 1 . 2]" 1
245 1 25 THR MG 1 27 GLU H 4.580 2.211 6.950 4.332 2.955 5.225 . 0 0 "[ . 1 . 2]" 1
246 1 26 LEU H 1 27 GLU H 3.704 2.009 5.400 2.473 2.226 2.749 . 0 0 "[ . 1 . 2]" 1
247 1 26 LEU HA 1 27 GLU H 3.866 2.046 5.686 2.467 2.198 2.646 . 0 0 "[ . 1 . 2]" 1
248 1 26 LEU MD2 1 27 GLU H 4.686 2.235 7.136 3.788 3.455 3.952 . 0 0 "[ . 1 . 2]" 1
249 1 27 GLU HA 1 28 SER H 2.901 . 3.980 2.109 2.070 2.151 . 0 0 "[ . 1 . 2]" 1
250 1 27 GLU HB2 1 28 SER H 3.853 2.043 5.663 4.364 4.215 4.464 . 0 0 "[ . 1 . 2]" 1
251 1 27 GLU HB3 1 28 SER H 4.009 2.079 5.939 4.285 4.110 4.428 . 0 0 "[ . 1 . 2]" 1
252 1 27 GLU HG2 1 28 SER H 4.193 2.121 6.265 3.622 3.143 4.009 . 0 0 "[ . 1 . 2]" 1
253 1 27 GLU HG3 1 28 SER H 3.979 2.072 5.886 3.446 3.208 3.806 . 0 0 "[ . 1 . 2]" 1
254 1 27 GLU HG3 1 29 THR MG 4.523 2.198 6.849 4.294 3.435 5.606 . 0 0 "[ . 1 . 2]" 1
255 1 28 SER HA 1 29 THR H 3.771 2.024 5.518 2.144 2.113 2.165 . 0 0 "[ . 1 . 2]" 1
256 1 28 SER HB2 1 29 THR H 4.029 2.084 5.975 4.272 3.494 4.443 . 0 0 "[ . 1 . 2]" 1
257 1 28 SER HB2 1 30 TRP HE1 4.949 2.296 7.602 2.289 2.284 2.295 0.012 15 0 "[ . 1 . 2]" 1
258 1 29 THR HA 1 30 TRP H 3.235 . 4.569 2.135 2.097 2.189 . 0 0 "[ . 1 . 2]" 1
259 1 29 THR HB 1 30 TRP H 3.930 2.061 5.800 3.742 3.274 4.183 . 0 0 "[ . 1 . 2]" 1
260 1 29 THR MG 1 30 TRP H 4.454 2.182 6.727 3.468 2.635 3.983 . 0 0 "[ . 1 . 2]" 1
261 1 29 THR MG 1 31 GLU H 4.149 2.111 6.187 3.241 2.139 4.050 . 0 0 "[ . 1 . 2]" 1
262 1 29 THR MG 1 33 PRO HG3 4.469 2.185 6.752 3.074 2.196 3.568 . 0 0 "[ . 1 . 2]" 1
263 1 30 TRP H 1 31 GLU H 3.100 . 4.331 2.080 1.872 2.272 . 0 0 "[ . 1 . 2]" 1
264 1 30 TRP HA 1 31 GLU H 4.096 2.099 6.092 3.220 3.064 3.312 . 0 0 "[ . 1 . 2]" 1
265 1 30 TRP HB2 1 31 GLU H 4.284 2.142 6.425 3.492 3.327 3.669 . 0 0 "[ . 1 . 2]" 1
266 1 30 TRP HB3 1 31 GLU H 4.100 2.100 6.101 4.245 4.157 4.304 . 0 0 "[ . 1 . 2]" 1
267 1 31 GLU HA 1 32 LYS H 2.770 . 3.746 2.239 2.163 2.397 . 0 0 "[ . 1 . 2]" 1
268 1 31 GLU HB2 1 32 LYS H 5.100 2.331 7.869 3.881 2.785 4.403 . 0 0 "[ . 1 . 2]" 1
269 1 31 GLU HB3 1 32 LYS H 4.136 2.108 6.165 3.658 3.162 4.181 . 0 0 "[ . 1 . 2]" 1
270 1 31 GLU HG2 1 32 LYS H 3.994 2.076 5.913 4.386 2.805 5.325 . 0 0 "[ . 1 . 2]" 1
271 1 32 LYS HA 1 33 PRO HD3 2.941 . 4.050 2.062 1.815 2.258 0.017 13 0 "[ . 1 . 2]" 1
272 1 32 LYS HB2 1 33 PRO HD3 4.139 2.109 6.168 4.836 4.658 4.993 . 0 0 "[ . 1 . 2]" 1
273 1 32 LYS HB3 1 33 PRO HD3 3.949 2.065 5.833 4.089 3.857 4.284 . 0 0 "[ . 1 . 2]" 1
274 1 32 LYS HD2 1 33 PRO HD3 4.068 2.093 6.044 5.939 5.372 6.058 0.014 13 0 "[ . 1 . 2]" 1
275 1 32 LYS HG2 1 33 PRO HD3 3.842 2.041 5.644 4.308 3.571 4.792 . 0 0 "[ . 1 . 2]" 1
276 1 33 PRO HA 1 34 GLN H 2.913 . 4.000 2.698 2.189 3.518 . 0 0 "[ . 1 . 2]" 1
277 1 33 PRO HA 1 35 GLU H 4.275 2.140 6.409 4.099 3.646 4.740 . 0 0 "[ . 1 . 2]" 1
278 1 33 PRO HB2 1 34 GLN H 3.938 2.063 5.813 2.783 2.046 4.030 0.017 18 0 "[ . 1 . 2]" 1
279 1 33 PRO HB2 1 35 GLU H 4.259 2.137 6.381 2.387 2.169 2.962 . 0 0 "[ . 1 . 2]" 1
280 1 33 PRO HB3 1 34 GLN H 4.210 2.125 6.294 3.647 3.078 4.493 . 0 0 "[ . 1 . 2]" 1
281 1 33 PRO HB3 1 35 GLU H 4.030 2.084 5.977 4.026 3.322 4.396 . 0 0 "[ . 1 . 2]" 1
282 1 34 GLN H 1 35 GLU H 3.882 2.050 5.713 2.406 2.044 2.846 0.006 18 0 "[ . 1 . 2]" 1
283 1 34 GLN HA 1 35 GLU H 3.778 2.026 5.530 3.268 3.085 3.496 . 0 0 "[ . 1 . 2]" 1
284 1 34 GLN HB2 1 35 GLU H 3.552 . 5.130 3.979 3.302 4.491 . 0 0 "[ . 1 . 2]" 1
285 1 35 GLU H 1 36 LEU H 3.840 2.040 5.640 3.335 2.415 4.523 . 0 0 "[ . 1 . 2]" 1
286 1 35 GLU HA 1 36 LEU H 3.705 2.009 5.401 2.824 2.103 3.530 . 0 0 "[ . 1 . 2]" 1
287 1 35 GLU HB2 1 36 LEU H 4.156 2.113 6.199 3.890 3.106 4.519 . 0 0 "[ . 1 . 2]" 1
288 1 35 GLU HG2 1 36 LEU H 4.051 2.089 6.013 5.011 3.937 5.796 . 0 0 "[ . 1 . 2]" 1
289 1 36 LEU H 1 37 LYS H 3.120 . 4.366 3.249 1.859 4.377 0.015 4 0 "[ . 1 . 2]" 1
290 1 36 LEU HA 1 37 LYS H 3.458 . 4.963 2.750 2.079 3.463 . 0 0 "[ . 1 . 2]" 1
291 1 36 LEU HB2 1 37 LYS H 4.131 2.107 6.155 4.050 2.171 4.597 . 0 0 "[ . 1 . 2]" 1
292 1 36 LEU MD1 1 37 LYS H 4.624 2.221 7.027 3.972 2.219 5.396 0.002 1 0 "[ . 1 . 2]" 1
293 1 36 LEU MD2 1 37 LYS H 4.723 2.244 7.202 4.281 2.834 5.422 . 0 0 "[ . 1 . 2]" 1
294 1 36 LEU HG 1 37 LYS H 4.074 2.094 6.054 4.404 3.107 5.957 . 0 0 "[ . 1 . 2]" 1
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