NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425211 |
2ghf   |
7034 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ghf
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 230
_Distance_constraint_stats_list.Viol_count 2772
_Distance_constraint_stats_list.Viol_total 211631.875
_Distance_constraint_stats_list.Viol_max 23.526
_Distance_constraint_stats_list.Viol_rms 3.5787
_Distance_constraint_stats_list.Viol_average_all_restraints 2.3003
_Distance_constraint_stats_list.Viol_average_violations_only 3.8173
_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 69 HIS 713.501 8.520 8 20 [****-**+************]
1 70 ASN 1701.396 23.526 11 20 [******-***+*********]
1 71 LEU 508.328 9.037 15 20 [******-*******+*****]
1 72 LYS 250.598 5.175 18 20 [**************-**+**]
1 73 TYR 640.330 8.520 8 20 [*******+****-*******]
1 74 HIS 1282.436 15.867 4 20 [***+********-*******]
1 75 PRO 252.070 9.037 15 20 [**************+**-**]
1 76 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 GLU 359.745 13.667 16 20 [-**************+****]
1 78 GLU 30.609 1.279 5 20 [****+****-**********]
1 79 ASN 110.441 3.657 11 20 [*********-+*********]
1 80 PHE 545.845 8.085 6 20 [*****+**********-***]
1 81 LYS 757.587 7.442 15 20 [**************+*-***]
1 82 LEU 1118.063 11.018 17 20 [***************-+***]
1 83 THR 1067.101 10.397 10 20 [*********+*********-]
1 84 MET 939.494 11.318 20 20 [****************-**+]
1 85 VAL 1226.366 12.126 6 20 [***-*+**************]
1 86 LYS 1236.404 11.279 12 20 [*********-*+********]
1 87 ARG 57.286 2.947 12 20 [**-********+********]
1 89 ASN 90.937 4.838 4 20 [***+***************-]
1 90 GLN 115.649 5.607 8 20 [*******+***********-]
1 91 THR 471.005 9.108 12 20 [***********+*******-]
1 92 ILE 775.409 12.126 6 20 [*****+**-***********]
1 93 PHE 584.404 11.474 20 20 [******************-+]
1 94 GLU 2018.511 10.604 16 20 [***********-***+****]
1 95 GLN 930.076 8.708 17 20 [********-*******+***]
1 96 THR 926.979 11.018 17 20 [********-*******+***]
1 97 ILE 507.512 8.085 6 20 [*****+*******-******]
1 98 ASN 275.842 5.981 6 20 [*****+**********-***]
1 99 ASP 109.049 2.571 19 20 [****************-*+*]
1 100 LEU 1409.653 23.526 11 20 [********-*+*********]
1 101 THR 39.306 1.048 6 20 [****-+**************]
1 102 PHE 43.424 1.799 8 20 [*******+*********-**]
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 69 HIS H 1 69 HIS HA 2.880 . 2.880 2.772 2.216 2.944 0.064 8 0 "[ . 1 . 2]" 1
2 1 69 HIS H 1 69 HIS QB 2.900 . 2.900 2.654 2.208 3.476 0.576 4 1 "[ +. 1 . 2]" 1
3 1 69 HIS H 1 70 ASN H 3.160 . 3.160 3.846 1.646 4.600 1.440 3 14 "[**+ . **** ***.-* **]" 1
4 1 69 HIS H 1 71 LEU H 3.910 . 3.910 5.690 3.536 7.639 3.729 12 18 "[ ***.******+**-*****]" 1
5 1 69 HIS H 1 72 LYS H 4.870 . 4.870 7.888 4.871 9.745 4.875 14 17 "[ ***.********+.***-*]" 1
6 1 69 HIS H 1 73 TYR H 5.300 . 5.300 10.271 6.509 12.565 7.265 13 20 [************+*****-*] 1
7 1 69 HIS HA 1 71 LEU H 4.020 . 4.020 4.725 2.667 6.538 2.518 18 10 "[ ** -* **1 ***. + 2]" 1
8 1 69 HIS HA 1 72 LYS H 3.740 . 3.740 6.740 4.259 8.915 5.175 18 20 [**************-**+**] 1
9 1 69 HIS HA 1 73 TYR H 3.710 . 3.710 9.257 6.239 11.815 8.105 8 20 [*******+******-*****] 1
10 1 69 HIS HA 1 73 TYR QB 4.230 . 4.230 9.862 5.181 12.750 8.520 8 20 [*******+**********-*] 1
11 1 69 HIS QB 1 70 ASN H 3.350 . 3.350 3.413 1.970 3.983 0.633 16 8 "[ ** ** *-*+ 2]" 1
12 1 69 HIS QB 1 70 ASN QB 3.910 . 3.910 4.942 3.814 5.611 1.701 6 17 "[ ***+*-***********2]" 1
13 1 69 HIS QB 1 71 LEU H 4.350 . 4.350 4.732 2.338 6.543 2.193 13 9 "[ * .- *1 *+** ** 2]" 1
14 1 69 HIS QB 1 73 TYR H 5.330 . 5.330 8.450 4.671 11.567 6.237 13 18 "[***-.*******+***** *]" 1
15 1 69 HIS QB 1 74 HIS H 4.500 . 4.500 9.157 5.816 11.819 7.319 6 20 [****-+**************] 1
16 1 70 ASN H 1 70 ASN QB 3.070 . 3.070 2.707 2.314 3.410 0.340 1 0 "[ . 1 . 2]" 1
17 1 70 ASN H 1 71 LEU H 3.160 . 3.160 3.247 1.898 4.545 1.385 9 8 "[ ** .* -+1 ***. 2]" 1
18 1 70 ASN H 1 71 LEU HA 5.320 . 5.320 4.959 4.266 6.286 0.966 12 1 "[ . 1 + . 2]" 1
19 1 70 ASN H 1 71 LEU QB 4.680 . 4.680 4.871 3.152 6.068 1.388 9 8 "[ ** *- +* * . * 2]" 1
20 1 70 ASN H 1 72 LYS H 4.540 . 4.540 5.451 3.509 7.085 2.545 12 13 "[ ***.* **1*+ *.*-* *]" 1
21 1 70 ASN H 1 73 TYR H 4.720 . 4.720 8.128 5.556 10.370 5.650 12 20 [***********+******-*] 1
22 1 70 ASN H 1 74 HIS H 4.210 . 4.210 8.973 6.540 11.919 7.709 12 20 [***********+****-***] 1
23 1 70 ASN H 1 74 HIS QB 4.150 . 4.150 9.260 6.656 12.050 7.900 12 20 [**********-+********] 1
24 1 70 ASN HA 1 71 LEU HA 4.750 . 4.750 4.567 4.248 5.257 0.507 10 2 "[ . - + . 2]" 1
25 1 70 ASN HA 1 72 LYS H 4.480 . 4.480 4.827 3.107 6.616 2.136 17 9 "[ *-*. 1* * +***]" 1
26 1 70 ASN HA 1 73 TYR H 4.340 . 4.340 7.485 4.867 8.804 4.464 15 20 [**************+***-*] 1
27 1 70 ASN HA 1 74 HIS H 3.230 . 3.230 8.376 5.597 10.640 7.410 15 20 [*************-+*****] 1
28 1 70 ASN HA 1 74 HIS QB . . 4.310 8.702 5.816 10.406 6.096 16 20 [***************+*-**] 1
29 1 70 ASN HA 1 77 GLU H 5.500 . 5.500 14.318 6.956 19.029 13.529 15 20 [*******-******+*****] 1
30 1 70 ASN HA 1 100 LEU QB 4.650 . 4.650 21.866 15.946 28.176 23.526 11 20 [*******-**+*********] 1
31 1 70 ASN QB 1 71 LEU H 3.940 . 3.940 3.048 1.894 4.024 0.084 5 0 "[ . 1 . 2]" 1
32 1 70 ASN QB 1 71 LEU HA 4.460 . 4.460 4.360 3.747 5.571 1.111 5 1 "[ + 1 . 2]" 1
33 1 70 ASN QB 1 72 LYS H 5.390 . 5.390 4.363 2.030 6.094 0.704 20 1 "[ . 1 . +]" 1
34 1 70 ASN QB 1 74 HIS H 4.160 . 4.160 7.455 4.635 9.951 5.791 16 19 "[************* *+-***]" 1
35 1 70 ASN QB 1 77 GLU H 4.390 . 4.390 12.600 4.663 18.057 13.667 16 19 "[******- *******+****]" 1
36 1 70 ASN QB 1 100 LEU H 5.230 . 5.230 21.760 14.456 28.614 23.384 11 20 [*******-**+*********] 1
37 1 71 LEU H 1 71 LEU QB . . 2.770 2.590 2.222 3.476 0.706 10 3 "[ - + * . 2]" 1
38 1 71 LEU H 1 72 LYS H 2.870 . 2.870 3.213 1.958 4.386 1.516 20 8 "[ *-*. 1* .*** +]" 1
39 1 71 LEU H 1 72 LYS HA 5.050 . 5.050 4.913 4.267 5.343 0.293 4 0 "[ . 1 . 2]" 1
40 1 71 LEU H 1 73 TYR H 3.790 . 3.790 5.979 4.092 7.710 3.920 4 18 "[***+********* ***- *]" 1
41 1 71 LEU H 1 74 HIS H 4.060 . 4.060 6.875 4.118 8.797 4.737 2 17 "[*+**********- ** **]" 1
42 1 71 LEU H 1 74 HIS QB 5.160 . 5.160 7.525 4.774 9.504 4.344 16 18 "[********** *-**+* **]" 1
43 1 71 LEU H 1 75 PRO HA 5.500 . 5.500 10.636 8.247 13.941 8.441 2 20 [*+***********-******] 1
44 1 71 LEU HA 1 72 LYS H 3.560 . 3.560 2.763 2.053 3.598 0.038 14 0 "[ . 1 . 2]" 1
45 1 71 LEU HA 1 73 TYR H 5.250 . 5.250 5.156 2.967 6.645 1.395 6 8 "[ - *.+** 1 ** * 2]" 1
46 1 71 LEU HA 1 75 PRO HA 3.940 . 3.940 10.172 7.159 12.977 9.037 15 20 [***-**********+*****] 1
47 1 71 LEU QB 1 72 LYS H 2.920 . 2.920 3.184 1.814 4.018 1.098 7 10 "[ **** +* 1**- .* 2]" 1
48 1 71 LEU QB 1 73 TYR H 4.930 . 4.930 5.011 2.828 6.606 1.676 8 10 "[*- ****+*1 ** . 2]" 1
49 1 72 LYS H 1 72 LYS QB . . 3.530 2.640 2.263 3.404 . 0 0 "[ . 1 . 2]" 1
50 1 72 LYS H 1 73 TYR H 2.910 . 2.910 3.588 1.549 4.685 1.775 13 12 "[** *-***** *+ .* 2]" 1
51 1 72 LYS H 1 73 TYR HA 4.880 . 4.880 5.025 4.283 5.529 0.649 13 4 "[ -. * * + . 2]" 1
52 1 72 LYS H 1 73 TYR QB 4.150 . 4.150 5.369 3.668 6.430 2.280 8 15 "[** ****+** ** *** -2]" 1
53 1 72 LYS H 1 74 HIS H 3.850 . 3.850 4.782 2.722 5.941 2.091 6 14 "[** -*+**** ** ** *2]" 1
54 1 72 LYS HA 1 74 HIS H 5.500 . 5.500 3.913 3.004 4.781 . 0 0 "[ . 1 . 2]" 1
55 1 72 LYS QB 1 73 TYR H 3.180 . 3.180 2.998 1.731 3.958 0.778 1 5 "[+ * 1* * -2]" 1
56 1 72 LYS QB 1 73 TYR HA . . 4.570 4.460 3.990 5.003 0.433 15 0 "[ . 1 . 2]" 1
57 1 73 TYR H 1 73 TYR QB 3.130 . 3.130 2.433 2.244 2.722 . 0 0 "[ . 1 . 2]" 1
58 1 73 TYR H 1 74 HIS H 2.840 . 2.840 2.464 2.025 2.901 0.061 15 0 "[ . 1 . 2]" 1
59 1 73 TYR H 1 74 HIS HA 5.300 . 5.300 4.829 4.322 5.098 . 0 0 "[ . 1 . 2]" 1
60 1 73 TYR HA 1 74 HIS HA 4.790 . 4.790 4.932 4.443 5.299 0.509 17 1 "[ . 1 . + 2]" 1
61 1 73 TYR QB 1 74 HIS H . . 3.350 3.081 2.219 3.858 0.508 13 1 "[ . 1 + . 2]" 1
62 1 74 HIS H 1 74 HIS QB . . 3.230 2.842 2.137 3.221 . 0 0 "[ . 1 . 2]" 1
63 1 74 HIS H 1 75 PRO HA 4.920 . 4.920 5.146 4.500 5.795 0.875 11 4 "[ . * 1+ . *- 2]" 1
64 1 74 HIS QB 1 100 LEU H 5.350 . 5.350 20.516 19.206 21.217 15.867 4 20 [***+-***************] 1
65 1 74 HIS QB 1 100 LEU QB 4.040 . 4.040 18.820 17.722 19.531 15.491 17 20 [*-**************+***] 1
66 1 75 PRO HA 1 77 GLU H 3.830 . 3.830 4.783 3.704 5.406 1.576 17 17 "[- **.***********+* *]" 1
67 1 76 GLY H 1 77 GLU H 3.690 . 3.690 2.695 1.977 3.196 . 0 0 "[ . 1 . 2]" 1
68 1 77 GLU H 1 78 GLU H 4.510 . 4.510 2.221 1.717 3.439 . 0 0 "[ . 1 . 2]" 1
69 1 78 GLU H 1 79 ASN H 3.840 . 3.840 4.218 3.986 4.422 0.582 2 5 "[*+ . *- . *2]" 1
70 1 78 GLU H 1 79 ASN HA 5.200 . 5.200 4.934 4.677 5.284 0.084 5 0 "[ . 1 . 2]" 1
71 1 78 GLU H 1 79 ASN QB 4.880 . 4.880 6.028 5.926 6.159 1.279 5 20 [****+*************-*] 1
72 1 79 ASN H 1 79 ASN QB . . 3.480 2.569 2.525 2.606 . 0 0 "[ . 1 . 2]" 1
73 1 79 ASN H 1 80 PHE H 3.600 . 3.600 4.171 4.068 4.238 0.638 14 19 [***********-*+.*****] 1
74 1 79 ASN HA 1 80 PHE H 2.400 . 2.400 1.998 1.868 2.070 . 0 0 "[ . 1 . 2]" 1
75 1 79 ASN QB 1 80 PHE H 4.040 . 4.040 3.389 3.229 3.468 . 0 0 "[ . 1 . 2]" 1
76 1 79 ASN QB 1 98 ASN H 4.000 . 4.000 7.421 7.259 7.657 3.657 11 20 [**********+********-] 1
77 1 80 PHE H 1 80 PHE QB . . 2.900 2.261 2.164 2.388 . 0 0 "[ . 1 . 2]" 1
78 1 80 PHE H 1 81 LYS H 4.570 . 4.570 4.276 4.173 4.353 . 0 0 "[ . 1 . 2]" 1
79 1 80 PHE HA 1 81 LYS H 2.670 . 2.670 2.100 1.995 2.193 . 0 0 "[ . 1 . 2]" 1
80 1 80 PHE HA 1 81 LYS QB 4.130 . 4.130 4.416 4.216 4.532 0.402 7 0 "[ . 1 . 2]" 1
81 1 80 PHE HA 1 97 ILE HA 4.160 . 4.160 11.387 10.595 12.245 8.085 6 20 [*****+**-***********] 1
82 1 80 PHE HA 1 98 ASN H 4.340 . 4.340 9.708 9.316 10.321 5.981 6 20 [*****+*-************] 1
83 1 80 PHE QB 1 81 LYS H 3.210 . 3.210 3.709 3.452 3.869 0.659 11 11 "[** .** 1+* .*-***]" 1
84 1 80 PHE QB 1 81 LYS HA 4.360 . 4.360 4.804 4.566 5.133 0.773 12 7 "[ * . 1 + .***-*]" 1
85 1 80 PHE QB 1 81 LYS QB 5.470 . 5.470 5.266 5.115 5.450 . 0 0 "[ . 1 . 2]" 1
86 1 80 PHE QB 1 95 GLN HA 4.960 . 4.960 10.809 10.281 11.151 6.191 12 20 [***-*******+********] 1
87 1 80 PHE QB 1 96 THR H 5.030 . 5.030 12.079 11.720 12.405 7.375 6 20 [*****+**-***********] 1
88 1 81 LYS H 1 81 LYS QB 3.110 . 3.110 2.507 2.363 2.577 . 0 0 "[ . 1 . 2]" 1
89 1 81 LYS H 1 82 LEU H 4.520 . 4.520 4.565 4.444 4.668 0.148 16 0 "[ . 1 . 2]" 1
90 1 81 LYS H 1 82 LEU HA 5.180 . 5.180 5.597 5.317 5.800 0.620 19 6 "[** . 1 * .-* +2]" 1
91 1 81 LYS H 1 95 GLN HA 4.220 . 4.220 9.147 8.702 9.574 5.354 16 20 [*************-*+****] 1
92 1 81 LYS H 1 96 THR H 3.480 . 3.480 10.600 10.256 10.922 7.442 15 20 [*************-+*****] 1
93 1 81 LYS H 1 97 ILE H 4.730 . 4.730 9.440 9.138 9.755 5.025 6 20 [****-+**************] 1
94 1 81 LYS H 1 97 ILE HA 3.300 . 3.300 10.193 9.563 10.655 7.355 6 20 [*****+**-***********] 1
95 1 81 LYS H 1 98 ASN H 5.340 . 5.340 8.446 8.130 8.761 3.421 6 20 [****-+**************] 1
96 1 81 LYS HA 1 82 LEU H 2.740 . 2.740 2.197 2.127 2.306 . 0 0 "[ . 1 . 2]" 1
97 1 81 LYS QB 1 82 LEU H 3.620 . 3.620 2.829 2.594 3.093 . 0 0 "[ . 1 . 2]" 1
98 1 81 LYS QB 1 96 THR H 4.260 . 4.260 9.459 9.263 9.802 5.542 16 20 [**-************+****] 1
99 1 81 LYS QB 1 97 ILE HA 4.170 . 4.170 8.392 7.860 8.629 4.459 11 20 [********-*+*********] 1
100 1 82 LEU H 1 83 THR H 4.460 . 4.460 2.569 2.371 2.746 . 0 0 "[ . 1 . 2]" 1
101 1 82 LEU H 1 96 THR H 5.500 . 5.500 12.191 11.607 12.612 7.112 17 20 [***********-****+***] 1
102 1 82 LEU HA 1 83 THR H 2.850 . 2.850 3.410 3.279 3.497 0.647 19 14 "[*** * * **** * **+-]" 1
103 1 82 LEU HA 1 94 GLU H 4.950 . 4.950 13.873 13.509 14.187 9.237 17 20 [***********-****+***] 1
104 1 82 LEU HA 1 95 GLN H 5.500 . 5.500 13.521 13.091 13.870 8.370 17 20 [***********-****+***] 1
105 1 82 LEU HA 1 95 GLN HA 4.060 . 4.060 12.324 11.879 12.768 8.708 17 20 [***********-****+***] 1
106 1 82 LEU HA 1 96 THR H 4.130 . 4.130 14.756 14.334 15.148 11.018 17 20 [***********-****+***] 1
107 1 82 LEU QB 1 83 THR H 3.300 . 3.300 3.018 2.802 3.195 . 0 0 "[ . 1 . 2]" 1
108 1 82 LEU QB 1 83 THR HA 4.390 . 4.390 4.335 3.954 4.624 0.234 4 0 "[ . 1 . 2]" 1
109 1 82 LEU QB 1 94 GLU H 5.430 . 5.430 12.259 11.580 12.735 7.305 14 20 [***********-*+******] 1
110 1 82 LEU QB 1 95 GLN HA 4.590 . 4.590 10.066 9.281 10.655 6.065 14 20 [***********-*+******] 1
111 1 83 THR H 1 85 VAL MG2 4.950 . 4.950 7.571 6.388 8.393 3.443 12 20 [-**********+********] 1
112 1 83 THR H 1 94 GLU H 3.550 . 3.550 12.286 11.806 12.516 8.966 17 20 [***********-****+***] 1
113 1 83 THR H 1 94 GLU HA 4.840 . 4.840 9.636 9.167 9.880 5.040 17 20 [***********-****+***] 1
114 1 83 THR H 1 94 GLU QB 4.060 . 4.060 9.491 9.069 9.675 5.615 14 20 [***********-*+******] 1
115 1 83 THR H 1 95 GLN H 5.030 . 5.030 11.694 11.235 11.986 6.956 17 20 [***********-****+***] 1
116 1 83 THR H 1 95 GLN HA 3.850 . 3.850 10.137 9.717 10.526 6.676 17 20 [***********-****+***] 1
117 1 83 THR H 1 96 THR H 4.410 . 4.410 12.471 11.985 12.820 8.410 17 20 [***********-****+***] 1
118 1 83 THR HA 1 84 MET H 3.170 . 3.170 3.225 3.186 3.330 0.160 16 0 "[ . 1 . 2]" 1
119 1 83 THR HA 1 84 MET HA 4.590 . 4.590 4.330 4.228 4.537 . 0 0 "[ . 1 . 2]" 1
120 1 83 THR HA 1 94 GLU H 4.770 . 4.770 14.871 14.478 15.167 10.397 10 20 [*********+*-********] 1
121 1 84 MET H 1 84 MET HB2 3.830 . 3.830 4.042 3.926 4.120 0.290 3 0 "[ . 1 . 2]" 1
122 1 84 MET H 1 84 MET QB 3.290 . 3.290 3.224 3.130 3.274 . 0 0 "[ . 1 . 2]" 1
123 1 84 MET H 1 84 MET HB3 3.830 . 3.830 3.389 3.269 3.445 . 0 0 "[ . 1 . 2]" 1
124 1 84 MET H 1 85 VAL H 4.240 . 4.240 4.175 3.797 4.394 0.154 6 0 "[ . 1 . 2]" 1
125 1 84 MET H 1 85 VAL HA 5.500 . 5.500 4.414 4.174 4.918 . 0 0 "[ . 1 . 2]" 1
126 1 84 MET H 1 85 VAL MG2 3.790 . 3.790 5.862 4.723 6.498 2.708 12 20 [-**********+********] 1
127 1 84 MET H 1 94 GLU H 4.520 . 4.520 12.433 12.169 12.732 8.212 10 20 [****-****+**********] 1
128 1 84 MET HA 1 85 VAL H 3.500 . 3.500 2.313 2.147 2.586 . 0 0 "[ . 1 . 2]" 1
129 1 84 MET HA 1 85 VAL HA 4.470 . 4.470 4.308 4.260 4.419 . 0 0 "[ . 1 . 2]" 1
130 1 84 MET HA 1 85 VAL MG2 3.730 . 3.730 5.216 3.753 5.558 1.828 12 17 "[ ***.****1*+******-*]" 1
131 1 84 MET HA 1 93 PHE H 5.180 . 5.180 15.815 15.307 16.498 11.318 20 20 [*************-*****+] 1
132 1 84 MET HA 1 94 GLU H 3.720 . 3.720 13.705 13.284 14.324 10.604 16 20 [*************-*+****] 1
133 1 84 MET HA 1 94 GLU QB 4.440 . 4.440 11.215 10.864 11.762 7.322 16 20 [*************-*+****] 1
134 1 84 MET QB 1 85 VAL H 3.990 . 3.990 2.826 2.129 3.573 . 0 0 "[ . 1 . 2]" 1
135 1 84 MET QB 1 85 VAL MG2 4.830 . 4.830 5.386 3.726 5.909 1.079 3 15 "[ *+*. ***1* ****-***]" 1
136 1 84 MET QB 1 93 PHE HA 4.200 . 4.200 11.371 10.826 12.090 7.890 20 20 [******************-+] 1
137 1 84 MET HB2 1 85 VAL H 4.660 . 4.660 2.895 2.145 3.750 . 0 0 "[ . 1 . 2]" 1
138 1 84 MET HB3 1 85 VAL H 4.660 . 4.660 4.040 3.562 4.496 . 0 0 "[ . 1 . 2]" 1
139 1 85 VAL H 1 85 VAL HB 3.890 . 3.890 2.629 2.255 3.617 . 0 0 "[ . 1 . 2]" 1
140 1 85 VAL H 1 85 VAL MG2 3.320 . 3.320 3.590 2.092 3.887 0.567 17 3 "[ -. 1 *. + 2]" 1
141 1 85 VAL H 1 86 LYS H 3.880 . 3.880 2.885 2.153 3.766 . 0 0 "[ . 1 . 2]" 1
142 1 85 VAL H 1 86 LYS QB 3.970 . 3.970 4.359 3.798 4.946 0.976 20 6 "[ * - * 1 **. +]" 1
143 1 85 VAL H 1 93 PHE HA 4.050 . 4.050 14.708 13.893 15.524 11.474 20 20 [****************-**+] 1
144 1 85 VAL H 1 94 GLU H 4.230 . 4.230 13.678 12.989 14.440 10.210 16 20 [***************+-***] 1
145 1 85 VAL H 1 94 GLU QB 4.860 . 4.860 11.234 10.624 11.914 7.054 16 20 [***************+-***] 1
146 1 85 VAL HA 1 85 VAL MG2 3.160 . 3.160 2.447 2.235 3.243 0.083 10 0 "[ . 1 . 2]" 1
147 1 85 VAL HA 1 86 LYS H 2.400 . 2.400 2.832 2.177 3.328 0.928 12 12 "[-* ** **+* * ***2]" 1
148 1 85 VAL HA 1 86 LYS QB 5.150 . 5.150 4.903 4.307 5.417 0.267 12 0 "[ . 1 . 2]" 1
149 1 85 VAL HA 1 92 ILE H 5.500 . 5.500 16.616 15.409 17.626 12.126 6 20 [*****+*******-******] 1
150 1 85 VAL HB 1 86 LYS H 3.990 . 3.990 4.082 3.412 4.513 0.523 10 1 "[ . + . 2]" 1
151 1 85 VAL HB 1 86 LYS HA 4.410 . 4.410 4.877 4.378 5.777 1.367 10 9 "[ *** **-+ .* *]" 1
152 1 85 VAL MG2 1 86 LYS HA 4.630 . 4.630 4.127 3.415 5.576 0.946 1 1 "[+ . 1 . 2]" 1
153 1 85 VAL MG2 1 94 GLU H 4.280 . 4.280 12.438 11.418 13.294 9.014 1 20 [+************-******] 1
154 1 85 VAL MG2 1 94 GLU QB 3.490 . 3.490 10.155 9.160 10.887 7.397 6 20 [*****+*******-******] 1
155 1 86 LYS H 1 86 LYS QB 3.100 . 3.100 2.499 2.286 2.774 . 0 0 "[ . 1 . 2]" 1
156 1 86 LYS H 1 87 ARG HA 4.870 . 4.870 4.821 4.113 5.292 0.422 12 0 "[ . 1 . 2]" 1
157 1 86 LYS H 1 87 ARG QG 4.090 . 4.090 6.563 5.887 7.037 2.947 12 20 [**-********+********] 1
158 1 86 LYS H 1 91 THR HA 3.910 . 3.910 12.593 11.983 13.018 9.108 12 20 [***-*******+********] 1
159 1 86 LYS H 1 92 ILE H 4.010 . 4.010 14.829 14.330 15.289 11.279 12 20 [**-********+********] 1
160 1 86 LYS HA 1 87 ARG H 2.660 . 2.660 2.112 2.032 2.338 . 0 0 "[ . 1 . 2]" 1
161 1 86 LYS QB 1 87 ARG H 4.300 . 4.300 3.440 2.637 3.885 . 0 0 "[ . 1 . 2]" 1
162 1 86 LYS QB 1 89 ASN QB 5.400 . 5.400 9.795 9.326 10.238 4.838 4 20 [***+***************-] 1
163 1 86 LYS QB 1 90 GLN H 4.020 . 4.020 8.998 8.546 9.627 5.607 8 20 [*******+*-**********] 1
164 1 86 LYS QB 1 91 THR H 4.770 . 4.770 11.793 11.225 12.352 7.582 8 20 [*******+****-*******] 1
165 1 86 LYS QB 1 91 THR HA 4.120 . 4.120 10.561 9.962 11.142 7.022 8 20 [*******+****-*******] 1
166 1 86 LYS QB 1 92 ILE H 3.800 . 3.800 12.033 11.357 12.776 8.976 8 20 [*******+****-*******] 1
167 1 86 LYS QB 1 92 ILE HA 5.270 . 5.270 12.260 11.537 13.194 7.924 9 20 [********+***-*******] 1
168 1 87 ARG H 1 87 ARG HB2 3.060 . 3.060 3.251 3.077 3.560 0.500 16 0 "[ . 1 . 2]" 1
169 1 87 ARG H 1 87 ARG QG 3.770 . 3.770 3.818 3.642 3.945 0.175 7 0 "[ . 1 . 2]" 1
170 1 87 ARG HA 1 87 ARG QG 3.790 . 3.790 2.606 2.470 2.737 . 0 0 "[ . 1 . 2]" 1
171 1 89 ASN QB 1 90 GLN H 3.490 . 3.490 3.641 3.589 3.693 0.203 15 0 "[ . 1 . 2]" 1
172 1 90 GLN H 1 90 GLN HA 2.920 . 2.920 2.914 2.898 2.937 0.017 3 0 "[ . 1 . 2]" 1
173 1 90 GLN H 1 90 GLN QB 3.410 . 3.410 2.341 2.210 2.435 . 0 0 "[ . 1 . 2]" 1
174 1 90 GLN H 1 91 THR H 4.460 . 4.460 4.263 4.162 4.338 . 0 0 "[ . 1 . 2]" 1
175 1 90 GLN H 1 92 ILE H 5.380 . 5.380 5.650 5.574 5.780 0.400 4 0 "[ . 1 . 2]" 1
176 1 90 GLN HA 1 91 THR H 2.590 . 2.590 2.153 2.085 2.199 . 0 0 "[ . 1 . 2]" 1
177 1 90 GLN QB 1 91 THR H 3.150 . 3.150 3.531 3.380 3.703 0.553 2 3 "[ +* . 1 . -]" 1
178 1 91 THR H 1 92 ILE H 4.320 . 4.320 2.772 2.656 2.933 . 0 0 "[ . 1 . 2]" 1
179 1 91 THR H 1 92 ILE HA 5.220 . 5.220 5.313 5.227 5.441 0.221 4 0 "[ . 1 . 2]" 1
180 1 91 THR HA 1 92 ILE H 2.650 . 2.650 3.580 3.548 3.615 0.965 20 20 [********-**********+] 1
181 1 92 ILE H 1 93 PHE H 4.450 . 4.450 2.678 2.499 2.773 . 0 0 "[ . 1 . 2]" 1
182 1 92 ILE HA 1 93 PHE H 3.200 . 3.200 3.520 3.495 3.544 0.344 11 0 "[ . 1 . 2]" 1
183 1 93 PHE H 1 93 PHE HB2 3.880 . 3.880 2.594 2.497 2.696 . 0 0 "[ . 1 . 2]" 1
184 1 93 PHE H 1 93 PHE HB3 3.850 . 3.850 3.648 3.615 3.702 . 0 0 "[ . 1 . 2]" 1
185 1 93 PHE H 1 94 GLU H 4.740 . 4.740 2.406 2.332 2.488 . 0 0 "[ . 1 . 2]" 1
186 1 93 PHE H 1 94 GLU HA 5.390 . 5.390 5.046 4.955 5.120 . 0 0 "[ . 1 . 2]" 1
187 1 93 PHE HA 1 94 GLU H 3.030 . 3.030 3.464 3.443 3.496 0.466 20 0 "[ . 1 . 2]" 1
188 1 93 PHE HB2 1 94 GLU H 4.370 . 4.370 2.726 2.658 2.844 . 0 0 "[ . 1 . 2]" 1
189 1 93 PHE HB3 1 94 GLU H 3.900 . 3.900 3.814 3.707 3.964 0.064 4 0 "[ . 1 . 2]" 1
190 1 94 GLU H 1 94 GLU QB 3.360 . 3.360 2.244 2.219 2.266 . 0 0 "[ . 1 . 2]" 1
191 1 94 GLU H 1 95 GLN H 4.590 . 4.590 2.801 2.739 2.870 . 0 0 "[ . 1 . 2]" 1
192 1 94 GLU HA 1 95 GLN H 3.180 . 3.180 3.534 3.515 3.545 0.365 12 0 "[ . 1 . 2]" 1
193 1 94 GLU QB 1 95 GLN H 3.800 . 3.800 2.398 2.355 2.434 . 0 0 "[ . 1 . 2]" 1
194 1 94 GLU QB 1 96 THR H 4.650 . 4.650 4.467 4.438 4.486 . 0 0 "[ . 1 . 2]" 1
195 1 95 GLN H 1 96 THR H 4.240 . 4.240 2.520 2.477 2.562 . 0 0 "[ . 1 . 2]" 1
196 1 95 GLN H 1 96 THR HA 4.990 . 4.990 5.130 5.075 5.188 0.198 16 0 "[ . 1 . 2]" 1
197 1 95 GLN HA 1 96 THR H 2.920 . 2.920 3.441 3.409 3.482 0.562 6 18 "[** **+**-** ********]" 1
198 1 96 THR H 1 97 ILE H 4.750 . 4.750 2.715 2.570 2.776 . 0 0 "[ . 1 . 2]" 1
199 1 96 THR HA 1 97 ILE H 2.620 . 2.620 3.562 3.499 3.587 0.967 7 20 [******+*-***********] 1
200 1 97 ILE H 1 98 ASN H 4.600 . 4.600 2.560 2.475 2.682 . 0 0 "[ . 1 . 2]" 1
201 1 97 ILE H 1 99 ASP H 5.150 . 5.150 4.367 4.274 4.489 . 0 0 "[ . 1 . 2]" 1
202 1 97 ILE HA 1 98 ASN H 2.520 . 2.520 3.435 3.391 3.483 0.963 9 20 [********+********-**] 1
203 1 97 ILE HA 1 99 ASP H 4.110 . 4.110 4.578 4.373 4.754 0.644 9 8 "[ * * *+* -.* *]" 1
204 1 98 ASN H 1 99 ASP H 3.600 . 3.600 2.701 2.631 2.767 . 0 0 "[ . 1 . 2]" 1
205 1 98 ASN H 1 99 ASP HA 5.100 . 5.100 5.280 5.219 5.347 0.247 6 0 "[ . 1 . 2]" 1
206 1 98 ASN H 1 99 ASP QB 4.030 . 4.030 4.437 4.327 4.542 0.512 8 3 "[ * + 1 . - 2]" 1
207 1 98 ASN H 1 100 LEU H 4.210 . 4.210 3.794 3.774 3.818 . 0 0 "[ . 1 . 2]" 1
208 1 98 ASN HA 1 99 ASP H 3.230 . 3.230 3.565 3.532 3.584 0.354 17 0 "[ . 1 . 2]" 1
209 1 98 ASN HA 1 99 ASP QB 5.140 . 5.140 5.200 5.157 5.230 0.090 6 0 "[ . 1 . 2]" 1
210 1 98 ASN HA 1 100 LEU H 5.290 . 5.290 4.086 4.052 4.114 . 0 0 "[ . 1 . 2]" 1
211 1 99 ASP H 1 99 ASP QB . . 3.100 2.233 2.193 2.267 . 0 0 "[ . 1 . 2]" 1
212 1 99 ASP H 1 100 LEU H 3.170 . 3.170 2.550 2.475 2.604 . 0 0 "[ . 1 . 2]" 1
213 1 99 ASP H 1 100 LEU HA 4.800 . 4.800 5.189 5.121 5.221 0.421 2 0 "[ . 1 . 2]" 1
214 1 99 ASP H 1 100 LEU HG 4.410 . 4.410 6.799 6.705 6.981 2.571 19 20 [*******-**********+*] 1
215 1 99 ASP HA 1 101 THR H 3.690 . 3.690 4.669 4.490 4.738 1.048 6 20 [****-+**************] 1
216 1 99 ASP QB 1 100 LEU H . . 2.960 2.847 2.746 3.023 0.063 3 0 "[ . 1 . 2]" 1
217 1 99 ASP QB 1 100 LEU QB 4.640 . 4.640 3.834 3.691 4.111 . 0 0 "[ . 1 . 2]" 1
218 1 99 ASP QB 1 101 THR H 4.750 . 4.750 4.992 4.912 5.110 0.360 3 0 "[ . 1 . 2]" 1
219 1 100 LEU H 1 100 LEU QB 3.280 . 3.280 2.277 2.215 2.328 . 0 0 "[ . 1 . 2]" 1
220 1 100 LEU H 1 100 LEU HG 2.640 . 2.640 4.317 4.239 4.469 1.829 4 20 [***+********-*******] 1
221 1 100 LEU H 1 101 THR H 3.190 . 3.190 2.463 2.399 2.554 . 0 0 "[ . 1 . 2]" 1
222 1 100 LEU H 1 101 THR HA 4.810 . 4.810 5.096 5.023 5.164 0.354 2 0 "[ . 1 . 2]" 1
223 1 100 LEU HA 1 100 LEU HG 3.610 . 3.610 3.148 2.339 3.608 . 0 0 "[ . 1 . 2]" 1
224 1 100 LEU HA 1 101 THR H 3.110 . 3.110 3.568 3.537 3.598 0.488 20 0 "[ . 1 . 2]" 1
225 1 100 LEU HA 1 102 PHE H 3.480 . 3.480 5.068 4.734 5.279 1.799 8 20 [*******+-***********] 1
226 1 100 LEU QB 1 102 PHE H 4.990 . 4.990 4.628 4.440 4.763 . 0 0 "[ . 1 . 2]" 1
227 1 101 THR H 1 102 PHE H 3.010 . 3.010 2.240 2.077 2.334 . 0 0 "[ . 1 . 2]" 1
228 1 102 PHE H 1 102 PHE QB 2.630 . 2.630 3.146 2.909 3.268 0.638 10 15 "[***** ** +* **** -*2]" 1
229 1 102 PHE H 1 102 PHE QD 3.590 . 3.590 3.369 3.161 3.670 0.080 6 0 "[ . 1 . 2]" 1
230 1 102 PHE HA 1 102 PHE QD 3.760 . 3.760 3.639 3.008 3.974 0.214 18 0 "[ . 1 . 2]" 1
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