NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
446845 |
2knu   |
16477 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2knu
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 192
_Distance_constraint_stats_list.Viol_count 351
_Distance_constraint_stats_list.Viol_total 869.491
_Distance_constraint_stats_list.Viol_max 1.144
_Distance_constraint_stats_list.Viol_rms 0.1418
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0453
_Distance_constraint_stats_list.Viol_average_violations_only 0.2477
_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 THR 0.000 0.000 . 0 "[ . 1]"
1 2 GLY 0.000 0.000 . 0 "[ . 1]"
1 3 HIS 3.685 0.408 10 0 "[ . 1]"
1 4 ARG 1.529 0.240 2 0 "[ . 1]"
1 5 MET 1.037 0.249 5 0 "[ . 1]"
1 6 ALA 0.143 0.083 8 0 "[ . 1]"
1 7 TRP 2.806 0.408 10 0 "[ . 1]"
1 8 ASP 1.082 0.217 3 0 "[ . 1]"
1 9 MET 0.936 0.258 4 0 "[ . 1]"
1 10 MET 0.468 0.148 7 0 "[ . 1]"
1 11 MET 1.468 0.258 4 0 "[ . 1]"
1 12 ASN 2.715 0.363 6 0 "[ . 1]"
1 13 TRP 8.717 1.144 7 6 "[ -**.*+ *1]"
1 14 SER 3.134 0.363 6 0 "[ . 1]"
1 15 PRO 10.875 0.943 5 9 [****+**-*1]
1 16 THR 1.371 0.321 4 0 "[ . 1]"
1 17 ALA 0.968 0.281 6 0 "[ . 1]"
1 18 ALA 25.883 1.144 7 10 [****-*+***]
1 19 LEU 3.810 0.488 2 0 "[ . 1]"
1 20 VAL 18.954 1.058 4 10 [***+-*****]
1 21 VAL 16.264 0.832 9 8 "[**- .***+*]"
1 22 ALA 12.599 1.126 7 10 [-*****+***]
1 23 GLN 8.733 0.631 9 4 "[ .- *+*]"
1 24 LEU 24.043 1.058 4 10 [**-+******]
1 25 LEU 5.402 0.490 1 0 "[ . 1]"
1 26 ARG 3.696 0.584 10 1 "[ . +]"
1 27 ILE 2.565 0.398 7 0 "[ . 1]"
1 28 PRO 0.395 0.305 9 0 "[ . 1]"
1 29 GLN 0.883 0.205 10 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 1 THR MG 1 2 GLY HA2 . . 5.100 3.876 3.483 4.293 . 0 0 "[ . 1]" 1
2 1 2 GLY H 1 2 GLY HA2 . . 3.120 2.457 2.256 2.808 . 0 0 "[ . 1]" 1
3 1 2 GLY H 1 3 HIS H . . 5.500 4.220 3.800 4.603 . 0 0 "[ . 1]" 1
4 1 2 GLY HA2 1 3 HIS H . . 3.830 2.710 2.154 3.577 . 0 0 "[ . 1]" 1
5 1 2 GLY HA2 1 3 HIS HA . . 5.450 4.788 4.382 5.340 . 0 0 "[ . 1]" 1
6 1 3 HIS H 1 3 HIS HB2 . . 4.130 3.362 2.760 4.071 . 0 0 "[ . 1]" 1
7 1 3 HIS HA 1 3 HIS HB2 . . 2.790 2.920 2.511 3.020 0.230 2 0 "[ . 1]" 1
8 1 3 HIS HA 1 4 ARG H . . 3.400 2.895 2.183 3.523 0.123 4 0 "[ . 1]" 1
9 1 3 HIS HA 1 4 ARG HA . . 5.470 4.744 4.459 4.981 . 0 0 "[ . 1]" 1
10 1 3 HIS HA 1 6 ALA MB . . 4.070 2.336 2.108 2.581 . 0 0 "[ . 1]" 1
11 1 3 HIS HA 1 7 TRP H . . 4.150 4.330 4.073 4.558 0.408 10 0 "[ . 1]" 1
12 1 3 HIS HB2 1 4 ARG H . . 4.310 3.050 1.880 4.422 0.112 7 0 "[ . 1]" 1
13 1 4 ARG H 1 4 ARG HB2 . . 3.690 3.473 2.610 3.777 0.087 9 0 "[ . 1]" 1
14 1 4 ARG HA 1 4 ARG HB2 . . 2.990 3.024 2.984 3.052 0.062 5 0 "[ . 1]" 1
15 1 4 ARG HA 1 5 MET H . . 4.040 3.103 2.233 3.593 . 0 0 "[ . 1]" 1
16 1 4 ARG HA 1 6 ALA H . . 4.750 4.438 3.961 4.833 0.083 8 0 "[ . 1]" 1
17 1 4 ARG HB2 1 5 MET H . . 4.200 3.076 2.312 4.440 0.240 2 0 "[ . 1]" 1
18 1 5 MET H 1 6 ALA H . . 4.520 2.655 1.892 3.588 . 0 0 "[ . 1]" 1
19 1 5 MET H 1 7 TRP H . . 5.210 4.467 3.532 5.459 0.249 5 0 "[ . 1]" 1
20 1 5 MET HA 1 6 ALA H . . 3.510 2.684 2.336 3.283 . 0 0 "[ . 1]" 1
21 1 6 ALA H 1 6 ALA MB . . 3.300 2.261 2.228 2.288 . 0 0 "[ . 1]" 1
22 1 6 ALA H 1 7 TRP H . . 3.720 2.288 1.920 3.017 . 0 0 "[ . 1]" 1
23 1 6 ALA HA 1 6 ALA MB . . 2.590 2.164 2.150 2.173 . 0 0 "[ . 1]" 1
24 1 6 ALA MB 1 7 TRP H . . 4.160 2.327 2.141 2.567 . 0 0 "[ . 1]" 1
25 1 6 ALA MB 1 7 TRP HA . . 4.100 3.560 3.439 3.659 . 0 0 "[ . 1]" 1
26 1 7 TRP H 1 8 ASP H . . 4.200 2.892 2.726 3.052 . 0 0 "[ . 1]" 1
27 1 7 TRP HA 1 11 MET HG2 . . 4.290 3.946 3.193 4.518 0.228 5 0 "[ . 1]" 1
28 1 8 ASP H 1 8 ASP HA . . 3.020 2.974 2.928 2.995 . 0 0 "[ . 1]" 1
29 1 8 ASP H 1 8 ASP HB2 . . 3.920 2.806 2.403 3.374 . 0 0 "[ . 1]" 1
30 1 8 ASP H 1 10 MET H . . 4.180 4.187 3.956 4.328 0.148 7 0 "[ . 1]" 1
31 1 8 ASP HA 1 8 ASP HB2 . . 2.800 2.735 2.498 3.017 0.217 3 0 "[ . 1]" 1
32 1 8 ASP HA 1 9 MET H . . 4.310 2.348 2.187 2.508 . 0 0 "[ . 1]" 1
33 1 8 ASP HA 1 11 MET H . . 4.460 4.013 3.638 4.331 . 0 0 "[ . 1]" 1
34 1 9 MET H 1 11 MET H . . 4.230 4.149 2.573 4.488 0.258 4 0 "[ . 1]" 1
35 1 10 MET H 1 11 MET H . . 3.690 2.578 2.337 2.705 . 0 0 "[ . 1]" 1
36 1 11 MET H 1 11 MET HG2 . . 4.220 3.156 2.369 4.170 . 0 0 "[ . 1]" 1
37 1 11 MET HA 1 11 MET HG2 . . 3.540 2.533 2.311 2.871 . 0 0 "[ . 1]" 1
38 1 12 ASN HA 1 13 TRP H . . 4.000 2.426 2.184 2.693 . 0 0 "[ . 1]" 1
39 1 12 ASN HA 1 13 TRP HA . . 4.830 4.592 4.523 4.702 . 0 0 "[ . 1]" 1
40 1 12 ASN HA 1 15 PRO HG2 . . 3.930 3.833 3.493 4.175 0.245 5 0 "[ . 1]" 1
41 1 12 ASN HD21 1 14 SER H . . 4.340 4.568 4.419 4.703 0.363 6 0 "[ . 1]" 1
42 1 13 TRP H 1 14 SER H . . 4.410 2.762 2.484 3.168 . 0 0 "[ . 1]" 1
43 1 13 TRP HE1 1 18 ALA MB . . 5.500 6.096 5.612 6.644 1.144 7 6 "[ -**.*+ *1]" 1
44 1 13 TRP HE3 1 14 SER H . . 4.600 2.130 1.954 2.381 . 0 0 "[ . 1]" 1
45 1 13 TRP HE3 1 15 PRO HD2 . . 4.570 4.708 4.667 4.765 0.195 7 0 "[ . 1]" 1
46 1 13 TRP HZ2 1 15 PRO HA . . 4.930 4.335 3.951 4.508 . 0 0 "[ . 1]" 1
47 1 13 TRP HZ2 1 18 ALA MB . . 4.810 4.067 3.550 4.599 . 0 0 "[ . 1]" 1
48 1 13 TRP HZ3 1 15 PRO HA . . 4.590 2.694 2.499 2.974 . 0 0 "[ . 1]" 1
49 1 13 TRP HZ3 1 15 PRO HD2 . . 5.370 5.507 5.466 5.557 0.187 5 0 "[ . 1]" 1
50 1 14 SER H 1 14 SER HA . . 3.080 2.860 2.794 2.929 . 0 0 "[ . 1]" 1
51 1 14 SER HA 1 15 PRO HA . . 5.500 4.748 4.710 4.817 . 0 0 "[ . 1]" 1
52 1 14 SER HA 1 15 PRO HD2 . . 3.020 2.388 2.248 2.539 . 0 0 "[ . 1]" 1
53 1 14 SER HA 1 15 PRO HG2 . . 4.580 4.419 4.143 4.641 0.061 4 0 "[ . 1]" 1
54 1 14 SER HA 1 16 THR H . . 4.980 3.667 2.759 4.082 . 0 0 "[ . 1]" 1
55 1 14 SER HA 1 16 THR HA . . 5.230 4.910 4.704 5.241 0.011 6 0 "[ . 1]" 1
56 1 14 SER HA 1 16 THR MG . . 5.110 3.823 3.096 4.473 . 0 0 "[ . 1]" 1
57 1 14 SER HB2 1 16 THR H . . 4.990 4.870 4.321 5.173 0.183 2 0 "[ . 1]" 1
58 1 15 PRO HA 1 15 PRO HD2 . . 4.600 4.094 4.073 4.120 . 0 0 "[ . 1]" 1
59 1 15 PRO HA 1 15 PRO HG2 . . 3.850 3.841 3.777 3.874 0.024 5 0 "[ . 1]" 1
60 1 15 PRO HA 1 16 THR H . . 3.570 2.783 2.563 3.261 . 0 0 "[ . 1]" 1
61 1 15 PRO HA 1 18 ALA MB . . 3.640 2.829 2.228 3.113 . 0 0 "[ . 1]" 1
62 1 15 PRO HD2 1 15 PRO HG2 . . 2.880 2.401 2.377 2.456 . 0 0 "[ . 1]" 1
63 1 15 PRO HD2 1 16 THR H . . 4.770 4.147 3.227 4.616 . 0 0 "[ . 1]" 1
64 1 15 PRO HD2 1 18 ALA MB . . 4.830 5.574 5.294 5.773 0.943 5 9 [****+**-*1] 1
65 1 15 PRO HG2 1 19 LEU H . . 4.820 4.500 3.962 4.886 0.066 4 0 "[ . 1]" 1
66 1 16 THR H 1 16 THR MG . . 4.760 2.374 2.004 3.559 . 0 0 "[ . 1]" 1
67 1 16 THR H 1 17 ALA H . . 3.590 3.292 2.896 3.607 0.017 6 0 "[ . 1]" 1
68 1 16 THR HA 1 16 THR MG . . 2.690 2.252 2.211 2.284 . 0 0 "[ . 1]" 1
69 1 16 THR HA 1 19 LEU MD2 . . 3.430 2.962 2.265 3.751 0.321 4 0 "[ . 1]" 1
70 1 16 THR HB 1 16 THR MG . . 2.530 2.149 2.140 2.173 . 0 0 "[ . 1]" 1
71 1 16 THR HB 1 17 ALA H . . 4.200 2.872 2.403 3.267 . 0 0 "[ . 1]" 1
72 1 16 THR MG 1 17 ALA H . . 5.230 3.814 3.709 4.083 . 0 0 "[ . 1]" 1
73 1 17 ALA H 1 17 ALA MB . . 3.170 2.382 2.311 2.429 . 0 0 "[ . 1]" 1
74 1 17 ALA HA 1 17 ALA MB . . 2.490 2.096 2.071 2.125 . 0 0 "[ . 1]" 1
75 1 17 ALA HA 1 20 VAL H . . 3.380 3.276 3.074 3.416 0.036 5 0 "[ . 1]" 1
76 1 17 ALA HA 1 20 VAL HB . . 3.110 3.152 2.843 3.391 0.281 6 0 "[ . 1]" 1
77 1 17 ALA HA 1 20 VAL MG2 . . 3.070 2.228 2.167 2.326 . 0 0 "[ . 1]" 1
78 1 17 ALA MB 1 18 ALA H . . 3.670 3.020 2.771 3.417 . 0 0 "[ . 1]" 1
79 1 17 ALA MB 1 20 VAL H . . 4.220 3.975 3.745 4.207 . 0 0 "[ . 1]" 1
80 1 17 ALA MB 1 20 VAL HB . . 4.030 3.125 2.599 3.315 . 0 0 "[ . 1]" 1
81 1 17 ALA MB 1 20 VAL MG2 . . 5.010 3.322 3.100 3.426 . 0 0 "[ . 1]" 1
82 1 17 ALA MB 1 21 VAL H . . 4.440 3.426 3.130 3.592 . 0 0 "[ . 1]" 1
83 1 17 ALA MB 1 21 VAL MG2 . . 3.690 2.337 2.171 2.426 . 0 0 "[ . 1]" 1
84 1 18 ALA H 1 18 ALA MB . . 2.960 2.245 2.216 2.285 . 0 0 "[ . 1]" 1
85 1 18 ALA H 1 20 VAL H . . 3.550 4.029 3.929 4.203 0.653 10 4 "[ * - * +]" 1
86 1 18 ALA HA 1 18 ALA MB . . 2.460 2.112 2.092 2.129 . 0 0 "[ . 1]" 1
87 1 18 ALA HA 1 21 VAL H . . 3.480 3.223 2.982 3.520 0.040 3 0 "[ . 1]" 1
88 1 18 ALA HA 1 21 VAL MG2 . . 3.160 2.758 2.559 3.008 . 0 0 "[ . 1]" 1
89 1 18 ALA HA 1 22 ALA H . . 3.090 3.855 3.697 4.216 1.126 7 10 [-*****+***] 1
90 1 18 ALA MB 1 20 VAL H . . 5.500 4.332 4.191 4.522 . 0 0 "[ . 1]" 1
91 1 18 ALA MB 1 21 VAL H . . 5.190 4.535 4.283 4.760 . 0 0 "[ . 1]" 1
92 1 18 ALA MB 1 21 VAL MG2 . . 4.770 3.945 3.767 4.198 . 0 0 "[ . 1]" 1
93 1 18 ALA MB 1 22 ALA H . . 5.220 4.439 4.313 4.704 . 0 0 "[ . 1]" 1
94 1 19 LEU H 1 19 LEU HA . . 3.070 2.805 2.676 2.845 . 0 0 "[ . 1]" 1
95 1 19 LEU H 1 19 LEU MD1 . . 3.620 3.800 3.601 4.108 0.488 2 0 "[ . 1]" 1
96 1 19 LEU H 1 19 LEU MD2 . . 4.050 2.587 1.947 3.139 . 0 0 "[ . 1]" 1
97 1 19 LEU H 1 19 LEU HG . . 3.480 2.362 2.017 2.867 . 0 0 "[ . 1]" 1
98 1 19 LEU H 1 20 VAL H . . 3.070 2.776 2.551 2.962 . 0 0 "[ . 1]" 1
99 1 19 LEU H 1 21 VAL H . . 4.430 4.421 4.194 4.665 0.235 6 0 "[ . 1]" 1
100 1 19 LEU H 1 22 ALA H . . 4.790 4.746 4.589 4.852 0.062 5 0 "[ . 1]" 1
101 1 19 LEU HA 1 21 VAL H . . 4.960 4.844 4.555 5.014 0.054 3 0 "[ . 1]" 1
102 1 19 LEU HA 1 22 ALA H . . 3.810 3.681 3.491 4.002 0.192 4 0 "[ . 1]" 1
103 1 19 LEU MD1 1 23 GLN HE21 . . 5.500 3.076 2.438 3.706 . 0 0 "[ . 1]" 1
104 1 19 LEU MD1 1 23 GLN HE22 . . 5.500 3.296 2.776 3.635 . 0 0 "[ . 1]" 1
105 1 19 LEU MD2 1 19 LEU HG . . 2.460 2.141 2.128 2.165 . 0 0 "[ . 1]" 1
106 1 19 LEU MD2 1 20 VAL H . . 4.420 3.864 3.602 4.057 . 0 0 "[ . 1]" 1
107 1 19 LEU HG 1 20 VAL H . . 4.110 2.219 2.013 2.394 . 0 0 "[ . 1]" 1
108 1 19 LEU HG 1 23 GLN HE21 . . 5.400 4.804 4.663 5.182 . 0 0 "[ . 1]" 1
109 1 20 VAL H 1 20 VAL HB . . 2.850 2.789 2.691 2.872 0.022 9 0 "[ . 1]" 1
110 1 20 VAL H 1 20 VAL MG2 . . 2.850 2.136 1.982 2.240 . 0 0 "[ . 1]" 1
111 1 20 VAL H 1 21 VAL H . . 3.070 2.447 2.171 2.661 . 0 0 "[ . 1]" 1
112 1 20 VAL H 1 21 VAL MG2 . . 4.260 3.787 3.645 3.958 . 0 0 "[ . 1]" 1
113 1 20 VAL H 1 22 ALA H . . 3.690 3.712 3.568 3.906 0.216 10 0 "[ . 1]" 1
114 1 20 VAL HA 1 20 VAL MG1 . . 2.770 2.236 2.189 2.338 . 0 0 "[ . 1]" 1
115 1 20 VAL HA 1 20 VAL MG2 . . 3.230 2.600 2.514 2.704 . 0 0 "[ . 1]" 1
116 1 20 VAL HA 1 21 VAL H . . 3.980 3.575 3.536 3.608 . 0 0 "[ . 1]" 1
117 1 20 VAL HA 1 22 ALA H . . 5.220 4.181 3.907 4.384 . 0 0 "[ . 1]" 1
118 1 20 VAL HA 1 23 GLN H . . 3.240 3.386 3.288 3.610 0.370 10 0 "[ . 1]" 1
119 1 20 VAL HA 1 23 GLN HE21 . . 5.040 2.102 1.827 2.221 . 0 0 "[ . 1]" 1
120 1 20 VAL HA 1 23 GLN HE22 . . 5.500 3.171 2.938 3.499 . 0 0 "[ . 1]" 1
121 1 20 VAL HA 1 23 GLN HG2 . . 3.960 2.307 2.162 2.478 . 0 0 "[ . 1]" 1
122 1 20 VAL HA 1 24 LEU H . . 4.380 4.152 4.093 4.241 . 0 0 "[ . 1]" 1
123 1 20 VAL HB 1 21 VAL H . . 3.110 2.412 2.173 2.616 . 0 0 "[ . 1]" 1
124 1 20 VAL HB 1 21 VAL HA . . 4.340 4.052 3.920 4.171 . 0 0 "[ . 1]" 1
125 1 20 VAL HB 1 21 VAL MG2 . . 3.780 3.030 2.968 3.079 . 0 0 "[ . 1]" 1
126 1 20 VAL HB 1 22 ALA H . . 4.540 4.824 4.727 4.882 0.342 2 0 "[ . 1]" 1
127 1 20 VAL HB 1 23 GLN HE21 . . 5.500 4.947 4.130 5.092 . 0 0 "[ . 1]" 1
128 1 20 VAL HB 1 24 LEU H . . 4.200 5.025 4.844 5.258 1.058 4 10 [***+**-***] 1
129 1 20 VAL MG1 1 24 LEU H . . 4.450 3.601 3.439 3.715 . 0 0 "[ . 1]" 1
130 1 20 VAL MG2 1 23 GLN HE21 . . 5.500 3.531 2.795 3.985 . 0 0 "[ . 1]" 1
131 1 20 VAL MG2 1 23 GLN HE22 . . 5.500 3.654 3.445 3.864 . 0 0 "[ . 1]" 1
132 1 21 VAL H 1 21 VAL HB . . 3.010 2.459 2.341 2.611 . 0 0 "[ . 1]" 1
133 1 21 VAL H 1 21 VAL MG1 . . 3.560 3.720 3.683 3.753 0.193 9 0 "[ . 1]" 1
134 1 21 VAL H 1 21 VAL MG2 . . 3.250 1.907 1.822 1.980 . 0 0 "[ . 1]" 1
135 1 21 VAL H 1 22 ALA H . . 3.290 2.781 2.654 3.019 . 0 0 "[ . 1]" 1
136 1 21 VAL H 1 23 GLN H . . 3.810 4.271 4.117 4.441 0.631 9 3 "[ .- *+1]" 1
137 1 21 VAL H 1 24 LEU HB2 . . 4.070 4.642 4.499 4.769 0.699 8 8 "[**- .**+**]" 1
138 1 21 VAL H 1 24 LEU QD . . 4.460 3.489 2.947 3.944 . 0 0 "[ . 1]" 1
139 1 21 VAL H 1 24 LEU HG . . 4.710 4.486 4.069 4.868 0.158 9 0 "[ . 1]" 1
140 1 21 VAL HA 1 21 VAL MG1 . . 3.040 2.420 2.386 2.471 . 0 0 "[ . 1]" 1
141 1 21 VAL HA 1 21 VAL MG2 . . 2.830 2.239 2.208 2.306 . 0 0 "[ . 1]" 1
142 1 21 VAL HA 1 22 ALA H . . 3.890 3.501 3.452 3.528 . 0 0 "[ . 1]" 1
143 1 21 VAL HA 1 23 GLN H . . 4.480 4.017 3.715 4.559 0.079 9 0 "[ . 1]" 1
144 1 21 VAL HA 1 24 LEU H . . 3.640 3.049 2.770 3.415 . 0 0 "[ . 1]" 1
145 1 21 VAL HA 1 24 LEU HB2 . . 3.390 2.485 2.005 3.545 0.155 8 0 "[ . 1]" 1
146 1 21 VAL HA 1 24 LEU QD . . 3.150 2.328 2.091 2.617 . 0 0 "[ . 1]" 1
147 1 21 VAL HA 1 24 LEU HG . . 3.610 2.861 2.215 3.636 0.026 4 0 "[ . 1]" 1
148 1 21 VAL HA 1 25 LEU H . . 4.420 2.908 2.658 3.193 . 0 0 "[ . 1]" 1
149 1 21 VAL HB 1 21 VAL MG1 . . 2.550 2.132 2.113 2.144 . 0 0 "[ . 1]" 1
150 1 21 VAL HB 1 22 ALA H . . 3.380 2.648 2.472 2.916 . 0 0 "[ . 1]" 1
151 1 21 VAL HB 1 24 LEU H . . 5.430 5.343 5.135 5.485 0.055 3 0 "[ . 1]" 1
152 1 21 VAL MG1 1 22 ALA H . . 3.990 3.422 3.277 3.650 . 0 0 "[ . 1]" 1
153 1 21 VAL MG1 1 25 LEU H . . 4.410 3.168 2.777 3.551 . 0 0 "[ . 1]" 1
154 1 21 VAL MG2 1 22 ALA H . . 4.070 3.844 3.762 3.943 . 0 0 "[ . 1]" 1
155 1 21 VAL MG2 1 24 LEU H . . 5.080 4.717 4.523 4.964 . 0 0 "[ . 1]" 1
156 1 21 VAL MG2 1 24 LEU HB2 . . 3.700 3.814 3.312 4.532 0.832 9 3 "[ .- *+1]" 1
157 1 21 VAL MG2 1 24 LEU QD . . 3.810 2.395 2.047 2.866 . 0 0 "[ . 1]" 1
158 1 22 ALA H 1 22 ALA MB . . 2.710 2.231 2.190 2.282 . 0 0 "[ . 1]" 1
159 1 22 ALA H 1 23 GLN H . . 3.400 2.896 2.708 3.016 . 0 0 "[ . 1]" 1
160 1 22 ALA H 1 24 LEU H . . 4.230 4.076 3.900 4.220 . 0 0 "[ . 1]" 1
161 1 22 ALA H 1 24 LEU QD . . 4.940 4.941 4.742 5.153 0.213 10 0 "[ . 1]" 1
162 1 22 ALA HA 1 22 ALA MB . . 2.470 2.133 2.113 2.150 . 0 0 "[ . 1]" 1
163 1 22 ALA HA 1 24 LEU H . . 5.330 4.669 4.313 5.054 . 0 0 "[ . 1]" 1
164 1 22 ALA HA 1 25 LEU H . . 4.670 4.658 4.260 4.792 0.122 6 0 "[ . 1]" 1
165 1 22 ALA HA 1 26 ARG HG2 . . 3.970 3.231 2.421 4.083 0.113 1 0 "[ . 1]" 1
166 1 22 ALA MB 1 23 GLN H . . 3.390 2.624 2.336 2.821 . 0 0 "[ . 1]" 1
167 1 23 GLN H 1 23 GLN HA . . 3.110 2.967 2.951 2.992 . 0 0 "[ . 1]" 1
168 1 23 GLN H 1 23 GLN HG2 . . 3.480 1.916 1.817 2.043 . 0 0 "[ . 1]" 1
169 1 23 GLN H 1 24 LEU H . . 3.170 2.192 2.077 2.308 . 0 0 "[ . 1]" 1
170 1 23 GLN H 1 25 LEU H . . 4.370 4.281 4.059 4.477 0.107 2 0 "[ . 1]" 1
171 1 23 GLN H 1 26 ARG HG2 . . 5.500 5.566 5.049 6.084 0.584 10 1 "[ . +]" 1
172 1 23 GLN HA 1 23 GLN HG2 . . 3.510 3.597 3.548 3.643 0.133 2 0 "[ . 1]" 1
173 1 23 GLN HG2 1 24 LEU H . . 4.470 3.280 3.114 3.441 . 0 0 "[ . 1]" 1
174 1 24 LEU H 1 24 LEU HA . . 3.090 2.877 2.792 2.922 . 0 0 "[ . 1]" 1
175 1 24 LEU H 1 24 LEU HB2 . . 3.120 2.645 2.274 3.181 0.061 8 0 "[ . 1]" 1
176 1 24 LEU H 1 24 LEU HG . . 3.060 2.708 1.998 3.675 0.615 9 3 "[ .* -+1]" 1
177 1 24 LEU H 1 25 LEU H . . 3.220 2.818 2.501 3.215 . 0 0 "[ . 1]" 1
178 1 24 LEU H 1 26 ARG H . . 5.210 4.847 4.275 5.410 0.200 10 0 "[ . 1]" 1
179 1 24 LEU HA 1 24 LEU HB2 . . 2.990 2.814 2.257 3.042 0.052 4 0 "[ . 1]" 1
180 1 24 LEU HB2 1 25 LEU H . . 3.550 2.626 2.042 3.939 0.389 8 0 "[ . 1]" 1
181 1 24 LEU QD 1 25 LEU H . . 3.830 3.558 3.019 3.786 . 0 0 "[ . 1]" 1
182 1 24 LEU HG 1 25 LEU H . . 3.740 3.596 2.291 4.230 0.490 1 0 "[ . 1]" 1
183 1 25 LEU H 1 26 ARG H . . 3.680 2.911 2.379 3.601 . 0 0 "[ . 1]" 1
184 1 25 LEU H 1 27 ILE H . . 5.340 4.905 4.669 5.272 . 0 0 "[ . 1]" 1
185 1 25 LEU HG 1 29 GLN HA . . 3.940 3.990 3.647 4.145 0.205 10 0 "[ . 1]" 1
186 1 26 ARG HG2 1 27 ILE H . . 3.910 3.842 2.890 4.308 0.398 7 0 "[ . 1]" 1
187 1 26 ARG HG2 1 27 ILE MD . . 2.990 2.906 2.628 3.248 0.258 8 0 "[ . 1]" 1
188 1 27 ILE H 1 27 ILE MD . . 3.920 2.353 1.871 4.066 0.146 9 0 "[ . 1]" 1
189 1 27 ILE HA 1 27 ILE MD . . 3.840 3.783 3.695 4.158 0.318 10 0 "[ . 1]" 1
190 1 27 ILE HA 1 28 PRO HD2 . . 3.050 2.894 2.350 3.355 0.305 9 0 "[ . 1]" 1
191 1 28 PRO HG2 1 29 GLN HE21 . . 3.990 3.078 2.581 4.079 0.089 6 0 "[ . 1]" 1
192 1 29 GLN H 1 29 GLN HA . . 3.020 2.618 2.195 2.842 . 0 0 "[ . 1]" 1
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