NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628215 |
6by5   |
30386 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6by5
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 307
_Distance_constraint_stats_list.Viol_count 1834
_Distance_constraint_stats_list.Viol_total 10549.809
_Distance_constraint_stats_list.Viol_max 2.690
_Distance_constraint_stats_list.Viol_rms 0.4856
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3436
_Distance_constraint_stats_list.Viol_average_violations_only 0.5752
_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 G 57.885 1.052 7 10 [****-*+***]
1 2 G 141.058 2.690 4 10 [***+-*****]
1 3 C 87.418 2.447 10 10 [****-****+]
1 4 A 110.591 2.279 2 10 [-+********]
1 5 C 182.689 2.579 7 10 [***-**+***]
1 6 U 164.454 2.208 7 10 [***-**+***]
1 7 U 95.671 2.580 7 10 [******+**-]
1 8 C 99.382 1.929 9 10 [**-*****+*]
1 9 G 129.982 2.580 7 10 [-*****+***]
1 10 G 146.214 2.441 6 10 [-****+****]
1 11 U 114.175 2.325 9 10 [**-*****+*]
1 12 G 137.581 2.279 2 10 [*+*******-]
1 13 C 137.997 2.267 3 10 [**+******-]
1 14 C 67.038 2.690 4 10 [***+***-**]
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 G H1' 1 1 G H2' . . 2.900 2.776 2.756 2.798 . 0 0 "[ . 1]" 1
2 1 1 G H1' 1 1 G H3' . . 3.537 3.811 3.803 3.819 0.282 1 0 "[ . 1]" 1
3 1 1 G H1' 1 1 G H4' . . 3.033 3.541 3.431 3.641 0.608 1 5 "[+** - *1]" 1
4 1 1 G H1' 1 1 G Q5' . . 3.735 4.266 4.083 4.446 0.711 7 5 "[ *.*+* -]" 1
5 1 1 G H1' 1 1 G H8 . . 3.348 3.792 3.714 3.847 0.499 6 0 "[ . 1]" 1
6 1 1 G H1' 1 2 G H8 . . 5.120 5.151 4.987 5.328 0.208 8 0 "[ . 1]" 1
7 1 1 G H2' 1 1 G H3' . . 2.214 2.365 2.362 2.368 0.154 4 0 "[ . 1]" 1
8 1 1 G H2' 1 1 G H4' . . 3.105 3.850 3.817 3.881 0.776 1 10 [+******-**] 1
9 1 1 G H2' 1 1 G Q5' . . 3.960 4.448 4.372 4.525 0.565 10 5 "[ *.**- +]" 1
10 1 1 G H2' 1 1 G H8 . . 3.231 3.553 3.016 3.890 0.659 7 3 "[ *. + -]" 1
11 1 1 G H2' 1 2 G H1' . . 4.130 4.255 3.832 4.797 0.667 1 3 "[+ -. * 1]" 1
12 1 1 G H2' 1 2 G H4' . . 3.591 4.218 3.692 4.643 1.052 7 7 "[* *** +- *]" 1
13 1 1 G H2' 1 2 G H5' . . 4.050 2.904 2.445 3.872 . 0 0 "[ . 1]" 1
14 1 1 G H2' 1 2 G H8 . . 2.560 2.540 2.483 2.595 0.035 4 0 "[ . 1]" 1
15 1 1 G H3' 1 1 G Q5' . . 2.646 2.732 2.716 2.746 0.100 1 0 "[ . 1]" 1
16 1 1 G H3' 1 1 G H8 . . 3.476 2.400 2.030 2.854 . 0 0 "[ . 1]" 1
17 1 1 G H3' 1 2 G H8 . . 2.862 3.296 3.196 3.364 0.502 5 1 "[ + 1]" 1
18 1 1 G H4' 1 1 G Q5' . . 2.385 2.196 2.164 2.230 . 0 0 "[ . 1]" 1
19 1 1 G H4' 1 1 G H8 . . 4.928 4.238 4.111 4.399 . 0 0 "[ . 1]" 1
20 1 1 G H4' 1 2 G H8 . . 5.409 5.844 5.703 5.974 0.565 5 4 "[-** + 1]" 1
21 1 1 G H5' 1 1 G H5'' . . 1.539 1.764 1.763 1.764 0.225 8 0 "[ . 1]" 1
22 1 1 G Q5' 1 1 G H8 . . 3.312 2.940 2.107 3.819 0.507 6 1 "[ .+ 1]" 1
23 1 1 G Q5' 1 2 G H8 . . 6.273 5.595 5.582 5.609 . 0 0 "[ . 1]" 1
24 1 2 G H1 1 3 C Q4 . . 3.260 3.346 2.885 4.105 0.845 9 1 "[ . +1]" 1
25 1 2 G H1 1 12 G H1 . . 3.740 4.341 3.359 5.491 1.751 1 5 "[+*- * *1]" 1
26 1 2 G H1 1 13 C H1' . . 4.338 5.399 4.997 5.820 1.482 6 10 [-****+****] 1
27 1 2 G H1 1 13 C Q4 . . 2.600 2.749 2.341 3.190 0.590 9 5 "[**- * +1]" 1
28 1 2 G H1 1 13 C H5 . . 4.780 4.862 4.437 5.300 0.520 8 2 "[ . + -]" 1
29 1 2 G H1 1 13 C H6 . . 4.338 5.561 4.943 6.212 1.874 8 10 [**-****+**] 1
30 1 2 G H1 1 14 C H1' . . 4.820 5.210 4.329 7.510 2.690 4 3 "[ +. * -]" 1
31 1 2 G H1 1 14 C Q4 . . 3.790 3.609 3.283 4.031 0.241 6 0 "[ . 1]" 1
32 1 2 G H1 1 14 C H5 . . 3.861 4.774 3.893 6.017 2.156 4 5 "[ +.*-* *]" 1
33 1 2 G H1' 1 2 G H2' . . 2.448 2.832 2.777 3.055 0.607 6 1 "[ .+ 1]" 1
34 1 2 G H1' 1 2 G H3' . . 3.744 3.810 3.801 3.818 0.074 6 0 "[ . 1]" 1
35 1 2 G H1' 1 2 G H4' . . 2.754 3.396 3.250 3.533 0.779 7 9 "[* ****+*-*]" 1
36 1 2 G H1' 1 2 G H5' . . 4.626 4.730 4.633 5.069 0.443 6 0 "[ . 1]" 1
37 1 2 G H1' 1 2 G H8 . . 3.930 3.748 3.713 3.811 . 0 0 "[ . 1]" 1
38 1 2 G H1' 1 3 C H6 . . 4.509 5.689 4.706 6.956 2.447 10 7 "[ *-****+]" 1
39 1 2 G H2' 1 2 G H8 . . 3.060 3.688 2.940 3.903 0.843 4 9 "[***+- ****]" 1
40 1 2 G H2' 1 3 C H5 . . 3.303 4.053 2.975 5.019 1.716 10 5 "[ *.-** +]" 1
41 1 2 G H2' 1 3 C H6 . . 2.761 3.088 2.048 4.308 1.547 10 5 "[ -.*** +]" 1
42 1 2 G H3' 1 2 G H5' . . 3.586 3.630 3.268 3.722 0.136 2 0 "[ . 1]" 1
43 1 2 G H3' 1 2 G H8 . . 2.880 2.965 2.569 4.658 1.778 6 1 "[ .+ 1]" 1
44 1 2 G H4' 1 2 G H5' . . 2.365 2.457 2.212 2.591 0.226 1 0 "[ . 1]" 1
45 1 2 G H4' 1 2 G H8 . . 3.510 4.371 4.239 4.497 0.987 6 10 [*****+-***] 1
46 1 2 G H5' 1 2 G H8 . . 3.483 3.883 3.361 4.349 0.866 6 4 "[ * -+ *1]" 1
47 1 2 G H8 1 3 C H5 . . 4.030 4.693 3.614 6.141 2.111 7 5 "[ *.-+* *]" 1
48 1 3 C H1' 1 3 C H2' . . 3.245 2.848 2.760 3.060 . 0 0 "[ . 1]" 1
49 1 3 C H1' 1 3 C H4' . . 3.894 3.331 3.140 3.611 . 0 0 "[ . 1]" 1
50 1 3 C H1' 1 3 C H6 . . 4.070 3.669 3.618 3.717 . 0 0 "[ . 1]" 1
51 1 3 C H1' 1 4 A H8 . . 5.863 5.473 4.381 6.552 0.689 6 4 "[ .+*- *]" 1
52 1 3 C H1' 1 12 G H1 . . 4.149 5.214 4.396 5.865 1.716 3 9 "[**+****- *]" 1
53 1 3 C H2' 1 3 C H6 . . 2.871 2.991 2.273 3.618 0.747 1 5 "[+-*** 1]" 1
54 1 3 C H2' 1 4 A H8 . . 2.816 2.970 1.999 3.927 1.111 7 5 "[ .*+*-*]" 1
55 1 3 C H3' 1 3 C H6 . . 3.025 2.489 1.996 4.392 1.367 9 1 "[ . +1]" 1
56 1 3 C H4' 1 4 A H8 . . 6.402 6.333 4.889 7.486 1.084 6 4 "[ .+-* *]" 1
57 1 3 C H41 1 3 C H42 . . 1.690 1.749 1.749 1.750 0.060 5 0 "[ . 1]" 1
58 1 3 C Q4 1 3 C H5 . . 2.510 2.333 2.333 2.334 . 0 0 "[ . 1]" 1
59 1 3 C Q4 1 3 C H6 . . 4.041 4.357 4.357 4.358 0.317 8 0 "[ . 1]" 1
60 1 3 C Q4 1 11 U H3 . . 4.635 4.623 4.045 5.368 0.733 2 3 "[ +* - 1]" 1
61 1 3 C Q4 1 12 G H1 . . 2.590 2.898 2.272 3.830 1.240 9 5 "[** . *+-]" 1
62 1 3 C H5 1 3 C H6 . . 2.196 2.469 2.469 2.470 0.274 10 0 "[ . 1]" 1
63 1 3 C H5 1 12 G H1 . . 4.194 5.065 4.860 5.384 1.190 9 10 [******-*+*] 1
64 1 3 C H6 1 4 A H8 . . 4.730 4.197 3.783 5.892 1.162 9 1 "[ . +1]" 1
65 1 4 A H1' 1 4 A H2 . . 3.924 4.838 4.558 5.126 1.202 1 10 [+******-**] 1
66 1 4 A H1' 1 4 A H2' . . 3.377 2.726 2.713 2.747 . 0 0 "[ . 1]" 1
67 1 4 A H1' 1 4 A H3' . . 4.312 3.860 3.828 3.889 . 0 0 "[ . 1]" 1
68 1 4 A H1' 1 4 A H4' . . 4.092 3.776 3.677 3.846 . 0 0 "[ . 1]" 1
69 1 4 A H1' 1 4 A H8 . . 4.543 3.661 3.476 3.841 . 0 0 "[ . 1]" 1
70 1 4 A H1' 1 5 C H6 . . 4.788 5.208 4.531 5.858 1.070 5 5 "[**-*+ 1]" 1
71 1 4 A H2 1 4 A H2' . . 4.266 4.971 4.072 5.869 1.603 8 5 "[ .**+-*]" 1
72 1 4 A H2 1 10 G H1 . . 4.730 5.161 4.269 6.291 1.561 8 5 "[ .**+-*]" 1
73 1 4 A H2 1 11 U H1' . . 5.030 5.209 4.692 5.894 0.864 2 3 "[*+ - 1]" 1
74 1 4 A H2 1 11 U H3 . . 2.780 3.037 2.536 4.352 1.572 4 2 "[- +. 1]" 1
75 1 4 A H2 1 12 G H1 . . 4.340 4.395 4.077 4.830 0.490 4 0 "[ . 1]" 1
76 1 4 A H2 1 12 G H1' . . 3.411 4.689 3.800 5.690 2.279 2 5 "[*+*-* 1]" 1
77 1 4 A H2' 1 4 A H8 . . 3.619 3.889 3.321 4.455 0.836 2 5 "[*+-** 1]" 1
78 1 4 A H2' 1 5 C H1' . . 3.294 4.114 3.807 4.503 1.209 6 10 [-****+****] 1
79 1 4 A H2' 1 5 C H5 . . 3.627 4.215 3.595 4.783 1.156 4 5 "[**-+* 1]" 1
80 1 4 A H2' 1 5 C H6 . . 2.241 2.766 2.080 3.350 1.109 5 5 "[**-*+ 1]" 1
81 1 4 A H3' 1 4 A H8 . . 3.454 2.876 2.005 3.775 0.321 2 0 "[ . 1]" 1
82 1 4 A H3' 1 5 C H6 . . 2.547 3.309 2.875 3.892 1.345 9 6 "[ -***+*]" 1
83 1 4 A H4' 1 4 A H8 . . 4.059 4.009 3.905 4.173 0.114 5 0 "[ . 1]" 1
84 1 4 A H5' 1 4 A H5'' . . 2.376 1.763 1.763 1.764 . 0 0 "[ . 1]" 1
85 1 4 A H5' 1 4 A H8 . . 3.729 3.219 2.487 3.742 0.013 1 0 "[ . 1]" 1
86 1 4 A H5'' 1 4 A H8 . . 4.015 2.110 1.994 2.295 . 0 0 "[ . 1]" 1
87 1 4 A Q6 1 11 U H3 . . 3.276 3.302 3.160 3.506 0.230 5 0 "[ . 1]" 1
88 1 4 A H8 1 5 C H5 . . 3.879 4.609 3.684 5.500 1.621 3 5 "[-*+** 1]" 1
89 1 4 A H8 1 5 C H6 . . 4.446 5.116 4.119 5.934 1.488 2 5 "[-+*** 1]" 1
90 1 5 C H1' 1 5 C H2' . . 2.610 2.810 2.748 2.884 0.274 7 0 "[ . 1]" 1
91 1 5 C H1' 1 5 C H3' . . 3.285 3.816 3.801 3.835 0.550 4 10 [***+**-***] 1
92 1 5 C H1' 1 5 C H4' . . 2.619 3.310 3.020 3.561 0.942 2 6 "[*+-** * 1]" 1
93 1 5 C H1' 1 5 C Q5' . . 4.041 4.404 4.262 4.545 0.504 2 1 "[ + . 1]" 1
94 1 5 C H1' 1 5 C H6 . . 3.790 3.604 3.524 3.671 . 0 0 "[ . 1]" 1
95 1 5 C H1' 1 6 U H6 . . 4.790 5.302 4.549 6.402 1.612 1 4 "[+ **- 1]" 1
96 1 5 C H1' 1 10 G H1 . . 5.110 5.217 4.719 5.780 0.670 8 5 "[ .-*+**]" 1
97 1 5 C H2' 1 5 C H3' . . 2.684 2.354 2.345 2.360 . 0 0 "[ . 1]" 1
98 1 5 C H2' 1 5 C H5 . . 3.978 5.189 4.939 5.455 1.477 1 10 [+*******-*] 1
99 1 5 C H2' 1 5 C H6 . . 3.636 3.637 3.297 3.993 0.357 1 0 "[ . 1]" 1
100 1 5 C H2' 1 6 U H6 . . 2.268 2.737 1.946 4.158 1.890 1 4 "[+ -** 1]" 1
101 1 5 C H3' 1 5 C H4' . . 2.706 3.017 2.998 3.032 0.326 9 0 "[ . 1]" 1
102 1 5 C H3' 1 5 C H5 . . 3.789 4.651 4.535 4.855 1.066 7 10 [*-****+***] 1
103 1 5 C H3' 1 5 C H6 . . 2.520 2.676 2.418 2.958 0.438 1 0 "[ . 1]" 1
104 1 5 C H3' 1 6 U H5 . . 4.114 3.930 3.009 4.645 0.531 3 2 "[ + - 1]" 1
105 1 5 C H3' 1 6 U H6 . . 2.646 3.194 2.354 4.238 1.592 3 6 "[- +*** *1]" 1
106 1 5 C H4' 1 5 C H5 . . 4.203 6.536 6.314 6.782 2.579 7 10 [*-****+***] 1
107 1 5 C H4' 1 5 C H6 . . 3.186 4.097 3.869 4.360 1.174 7 10 [*-****+***] 1
108 1 5 C H41 1 5 C H42 . . 1.800 1.749 1.748 1.750 . 0 0 "[ . 1]" 1
109 1 5 C Q4 1 5 C H5 . . 2.620 2.334 2.333 2.334 . 0 0 "[ . 1]" 1
110 1 5 C Q4 1 5 C H6 . . 5.067 4.358 4.357 4.358 . 0 0 "[ . 1]" 1
111 1 5 C Q4 1 10 G H1 . . 2.640 3.034 2.416 3.659 1.019 1 5 "[+*-** 1]" 1
112 1 5 C Q4 1 11 U H3 . . 4.480 4.386 3.812 5.069 0.589 4 2 "[ +- 1]" 1
113 1 5 C H5 1 5 C Q5' . . 4.302 5.252 4.570 6.076 1.774 7 5 "[ - .*+ **]" 1
114 1 5 C H5 1 5 C H6 . . 2.590 2.469 2.469 2.470 . 0 0 "[ . 1]" 1
115 1 5 C H5 1 6 U H5 . . 3.411 3.634 3.147 4.136 0.725 3 2 "[ +-. 1]" 1
116 1 5 C H5 1 10 G H1 . . 4.840 5.151 4.601 5.688 0.848 5 5 "[***-+ 1]" 1
117 1 5 C H5' 1 5 C H5'' . . 2.090 1.764 1.763 1.765 . 0 0 "[ . 1]" 1
118 1 5 C Q5' 1 5 C H6 . . 3.213 3.289 2.756 3.973 0.760 7 4 "[ .-+ **]" 1
119 1 5 C H6 1 6 U H5 . . 3.771 4.023 3.389 4.843 1.072 5 4 "[- **+ 1]" 1
120 1 5 C H6 1 6 U H6 . . 4.270 4.492 3.851 5.354 1.084 3 5 "[-*+** 1]" 1
121 1 5 C H6 1 10 G H1 . . 5.540 5.701 5.502 5.906 0.366 3 0 "[ . 1]" 1
122 1 6 U H1' 1 6 U H2' . . 2.637 2.779 2.748 2.814 0.177 9 0 "[ . 1]" 1
123 1 6 U H1' 1 6 U H4' . . 3.531 3.488 3.322 3.626 0.095 1 0 "[ . 1]" 1
124 1 6 U H1' 1 6 U H5' . . 5.247 5.062 4.744 5.282 0.035 3 0 "[ . 1]" 1
125 1 6 U H1' 1 6 U HO2' . . 2.016 2.460 2.186 2.750 0.734 5 5 "[* -+ ** 1]" 1
126 1 6 U H1' 1 7 U H6 . . 4.671 5.818 5.182 6.465 1.794 9 10 [********+-] 1
127 1 6 U H1' 1 9 G H1 . . 3.087 3.645 2.921 4.390 1.303 1 5 "[+ *. ** -]" 1
128 1 6 U H1' 1 10 G H1 . . 3.366 3.926 3.054 4.932 1.566 3 7 "[**+**- *1]" 1
129 1 6 U H1' 1 10 G Q2 . . 2.259 3.040 1.960 4.293 2.034 3 5 "[*-+** 1]" 1
130 1 6 U H2' 1 6 U H3' . . 2.259 2.362 2.358 2.367 0.108 2 0 "[ . 1]" 1
131 1 6 U H2' 1 6 U H6 . . 3.830 3.846 3.579 4.174 0.344 8 0 "[ . 1]" 1
132 1 6 U H2' 1 6 U HO2' . . 2.390 2.427 2.276 2.601 0.211 6 0 "[ . 1]" 1
133 1 6 U H2' 1 7 U H2' . . 3.420 3.842 3.629 4.079 0.659 9 3 "[ * .- +1]" 1
134 1 6 U H2' 1 7 U H5 . . 4.563 5.637 5.513 5.797 1.234 6 10 [-****+****] 1
135 1 6 U H2' 1 7 U H6 . . 4.560 4.596 4.225 5.099 0.539 6 1 "[ .+ 1]" 1
136 1 6 U H2' 1 8 C Q4 . . 3.730 2.894 2.326 3.645 . 0 0 "[ . 1]" 1
137 1 6 U H2' 1 8 C H5 . . 2.448 2.738 2.173 3.458 1.010 5 4 "[ ** + -1]" 1
138 1 6 U H2' 1 8 C H6 . . 3.420 4.175 4.000 4.417 0.997 5 10 [-***+*****] 1
139 1 6 U H2' 1 9 G H1 . . 3.550 3.640 3.273 4.041 0.491 10 0 "[ . 1]" 1
140 1 6 U H3' 1 6 U H5 . . 4.477 4.618 4.260 5.006 0.529 8 1 "[ . + 1]" 1
141 1 6 U H3' 1 6 U H6 . . 2.349 2.800 2.316 3.380 1.031 8 5 "[ .*-+**]" 1
142 1 6 U H3' 1 8 C Q4 . . 3.249 2.762 1.996 4.029 0.780 9 1 "[ . +1]" 1
143 1 6 U H3' 1 8 C H5 . . 4.785 3.810 3.324 4.436 . 0 0 "[ . 1]" 1
144 1 6 U H4' 1 7 U H5 . . 3.773 3.540 2.751 4.193 0.420 5 0 "[ . 1]" 1
145 1 6 U H5 1 6 U H6 . . 2.223 2.452 2.451 2.453 0.230 3 0 "[ . 1]" 1
146 1 6 U H5' 1 7 U H5 . . 5.291 5.162 4.097 6.109 0.818 5 2 "[ - + 1]" 1
147 1 6 U H6 1 8 C Q4 . . 3.078 3.747 3.041 5.007 1.929 9 4 "[ .* *+-]" 1
148 1 6 U H6 1 9 G H1 . . 4.977 6.392 5.664 7.185 2.208 7 10 [**-***+***] 1
149 1 6 U H6 1 10 G H1 . . 5.010 5.167 4.506 6.157 1.147 1 3 "[+ -*. 1]" 1
150 1 6 U HO2' 1 7 U H2' . . 2.997 2.991 2.827 3.216 0.219 3 0 "[ . 1]" 1
151 1 6 U HO2' 1 7 U Q5' . . 3.375 4.500 3.373 5.535 2.160 10 5 "[* *. *- +]" 1
152 1 6 U HO2' 1 7 U H6 . . 3.490 3.701 3.152 4.486 0.996 9 3 "[ - .* +1]" 1
153 1 6 U HO2' 1 8 C H5 . . 3.537 4.529 3.499 5.396 1.859 3 5 "[ *+ *- *1]" 1
154 1 6 U HO2' 1 9 G H1 . . 3.130 3.164 2.919 3.596 0.466 5 0 "[ . 1]" 1
155 1 7 U H1' 1 7 U H2' . . 3.718 3.048 3.035 3.059 . 0 0 "[ . 1]" 1
156 1 7 U H1' 1 7 U H4' . . 3.784 3.549 3.411 3.702 . 0 0 "[ . 1]" 1
157 1 7 U H1' 1 7 U H6 . . 3.375 3.547 3.385 3.684 0.309 10 0 "[ . 1]" 1
158 1 7 U H2' 1 7 U H5 . . 5.390 4.784 4.292 5.315 . 0 0 "[ . 1]" 1
159 1 7 U H2' 1 7 U Q5' . . 3.443 2.999 2.500 3.427 . 0 0 "[ . 1]" 1
160 1 7 U H2' 1 7 U H6 . . 2.295 2.858 2.009 3.768 1.473 6 5 "[ *- *+ *1]" 1
161 1 7 U H2' 1 8 C Q5' . . 4.617 4.062 3.326 4.679 0.062 1 0 "[ . 1]" 1
162 1 7 U H2' 1 8 C H6 . . 4.532 3.799 3.423 4.170 . 0 0 "[ . 1]" 1
163 1 7 U H2' 1 9 G H1 . . 3.969 4.159 3.793 4.527 0.558 7 2 "[ . +- 1]" 1
164 1 7 U H3' 1 7 U H4' . . 2.486 2.653 2.623 2.679 0.193 10 0 "[ . 1]" 1
165 1 7 U H3' 1 7 U H6 . . 3.879 4.522 4.094 4.982 1.103 6 5 "[ *- *+ *1]" 1
166 1 7 U H4' 1 7 U Q5' . . 2.101 2.143 2.133 2.148 0.047 3 0 "[ . 1]" 1
167 1 7 U H4' 1 7 U H6 . . 4.212 4.342 3.996 4.687 0.475 10 0 "[ . 1]" 1
168 1 7 U H4' 1 8 C H6 . . 4.224 4.275 3.619 4.960 0.736 7 3 "[ . +* -]" 1
169 1 7 U H5 1 7 U H6 . . 2.358 2.452 2.452 2.453 0.095 8 0 "[ . 1]" 1
170 1 7 U H5' 1 7 U H5'' . . 2.123 1.764 1.763 1.764 . 0 0 "[ . 1]" 1
171 1 7 U Q5' 1 7 U H6 . . 3.753 3.464 3.357 3.570 . 0 0 "[ . 1]" 1
172 1 7 U Q5' 1 8 C Q4 . . 5.238 4.141 3.419 4.999 . 0 0 "[ . 1]" 1
173 1 7 U Q5' 1 8 C H5 . . 2.904 2.802 1.881 3.845 0.941 7 5 "[- *. +* *]" 1
174 1 7 U Q5' 1 8 C H6 . . 2.860 3.475 2.453 4.531 1.671 7 5 "[- *. +* *]" 1
175 1 7 U Q5' 1 9 G H1 . . 4.464 5.561 4.085 7.044 2.580 7 5 "[* -. +* *]" 1
176 1 8 C H1' 1 8 C H2' . . 3.608 3.057 3.047 3.066 . 0 0 "[ . 1]" 1
177 1 8 C H1' 1 8 C H3' . . 4.565 3.810 3.772 3.848 . 0 0 "[ . 1]" 1
178 1 8 C H1' 1 8 C H4' . . 2.997 3.355 3.109 3.541 0.544 7 3 "[ . +- *]" 1
179 1 8 C H1' 1 8 C Q5' . . 4.095 4.284 4.243 4.326 0.231 4 0 "[ . 1]" 1
180 1 8 C H1' 1 8 C H6 . . 4.125 3.687 3.658 3.708 . 0 0 "[ . 1]" 1
181 1 8 C H1' 1 9 G H1 . . 3.735 4.715 3.737 5.543 1.808 9 5 "[ .**-+*]" 1
182 1 8 C H2' 1 8 C H4' . . 3.339 3.832 3.825 3.841 0.502 5 2 "[ - + 1]" 1
183 1 8 C H2' 1 8 C H5 . . 4.741 4.679 4.549 4.797 0.056 1 0 "[ . 1]" 1
184 1 8 C H2' 1 8 C Q5' . . 3.591 3.462 3.350 3.552 . 0 0 "[ . 1]" 1
185 1 8 C H2' 1 8 C H6 . . 2.717 2.715 2.530 2.919 0.202 4 0 "[ . 1]" 1
186 1 8 C H3' 1 8 C H4' . . 2.529 2.702 2.660 2.761 0.232 2 0 "[ . 1]" 1
187 1 8 C H3' 1 8 C Q5' . . 2.682 2.486 2.280 2.689 0.007 6 0 "[ . 1]" 1
188 1 8 C H4' 1 8 C Q5' . . 2.390 2.160 2.153 2.165 . 0 0 "[ . 1]" 1
189 1 8 C H4' 1 8 C H6 . . 3.537 4.366 4.229 4.519 0.982 3 10 [**+****-**] 1
190 1 8 C H4' 1 9 G H3' . . 3.393 3.391 3.234 3.589 0.196 5 0 "[ . 1]" 1
191 1 8 C H4' 1 9 G Q5' . . 2.853 3.074 2.513 3.340 0.487 1 0 "[ . 1]" 1
192 1 8 C H4' 1 9 G H8 . . 5.480 5.473 5.180 5.867 0.387 4 0 "[ . 1]" 1
193 1 8 C H41 1 8 C H42 . . 1.670 1.750 1.749 1.750 0.080 8 0 "[ . 1]" 1
194 1 8 C Q4 1 8 C H5 . . 2.052 2.333 2.333 2.334 0.282 4 0 "[ . 1]" 1
195 1 8 C Q4 1 8 C H6 . . 3.960 4.358 4.357 4.358 0.398 8 0 "[ . 1]" 1
196 1 8 C H5 1 8 C Q5' . . 5.364 5.370 4.928 5.946 0.582 2 3 "[ +- * 1]" 1
197 1 8 C H5 1 8 C H6 . . 2.893 2.469 2.469 2.470 . 0 0 "[ . 1]" 1
198 1 8 C H5 1 9 G H1 . . 4.734 4.878 4.575 5.214 0.480 3 0 "[ . 1]" 1
199 1 8 C H5' 1 8 C H5'' . . 1.890 1.764 1.763 1.764 . 0 0 "[ . 1]" 1
200 1 8 C Q5' 1 8 C H6 . . 3.339 3.301 2.918 3.839 0.500 2 0 "[ . 1]" 1
201 1 8 C Q5' 1 9 G H1 . . 5.067 4.737 3.977 5.691 0.624 2 3 "[ +- * 1]" 1
202 1 8 C Q5' 1 9 G Q5' . . 4.644 4.123 3.763 4.519 . 0 0 "[ . 1]" 1
203 1 8 C Q5' 1 9 G H8 . . 4.860 4.669 4.093 5.366 0.506 3 1 "[ + . 1]" 1
204 1 8 C H6 1 9 G H1 . . 3.942 4.270 3.680 4.647 0.705 3 5 "[ *+ ** -1]" 1
205 1 9 G H1 1 10 G H1 . . 4.464 4.954 4.180 5.926 1.462 4 4 "[* *+- 1]" 1
206 1 9 G H1 1 10 G H1' . . 3.951 4.441 3.734 4.963 1.012 5 6 "[-** +* *1]" 1
207 1 9 G H1 1 10 G H8 . . 4.572 5.816 5.163 7.013 2.441 6 10 [-****+****] 1
208 1 9 G H1' 1 9 G H2' . . 2.403 2.913 2.896 2.960 0.557 2 3 "[ +- * 1]" 1
209 1 9 G H1' 1 9 G H3' . . 3.762 3.795 3.789 3.800 0.038 6 0 "[ . 1]" 1
210 1 9 G H1' 1 9 G H4' . . 3.641 2.906 2.686 3.019 . 0 0 "[ . 1]" 1
211 1 9 G H1' 1 9 G Q5' . . 4.829 4.208 4.004 4.354 . 0 0 "[ . 1]" 1
212 1 9 G H1' 1 9 G H8 . . 2.187 2.519 2.514 2.523 0.336 4 0 "[ . 1]" 1
213 1 9 G H2' 1 9 G H3' . . 2.106 2.335 2.313 2.346 0.240 7 0 "[ . 1]" 1
214 1 9 G H2' 1 9 G H8 . . 4.760 4.307 4.286 4.344 . 0 0 "[ . 1]" 1
215 1 9 G H2' 1 10 G H4' . . 2.673 3.137 2.742 3.596 0.923 5 5 "[ *- +* *1]" 1
216 1 9 G H2' 1 10 G H8 . . 3.573 4.330 3.964 4.887 1.314 9 6 "[ * .*-*+*]" 1
217 1 9 G H3' 1 9 G H4' . . 2.849 3.026 3.021 3.031 0.182 7 0 "[ . 1]" 1
218 1 9 G H3' 1 9 G Q5' . . 3.333 2.654 2.206 3.059 . 0 0 "[ . 1]" 1
219 1 9 G H3' 1 9 G H8 . . 4.572 5.465 5.410 5.604 1.032 2 10 [*+****-***] 1
220 1 9 G H3' 1 10 G H3' . . 5.621 5.731 5.636 5.861 0.240 1 0 "[ . 1]" 1
221 1 9 G H3' 1 10 G H8 . . 3.276 4.083 3.637 4.557 1.281 9 7 "[- * .***+*]" 1
222 1 9 G H4' 1 9 G H8 . . 5.022 5.276 5.089 5.372 0.350 9 0 "[ . 1]" 1
223 1 9 G H5' 1 9 G H5'' . . 2.057 1.764 1.763 1.764 . 0 0 "[ . 1]" 1
224 1 10 G H1 1 10 G Q2 . . 2.490 2.045 2.045 2.046 . 0 0 "[ . 1]" 1
225 1 10 G H1 1 11 U H1' . . 4.140 5.111 4.725 5.710 1.570 2 10 [*+****-***] 1
226 1 10 G H1' 1 10 G H8 . . 3.321 3.704 3.510 3.809 0.488 9 0 "[ . 1]" 1
227 1 10 G H2' 1 11 U H5 . . 3.366 4.466 3.770 5.691 2.325 9 6 "[ - .***+*]" 1
228 1 10 G H2' 1 11 U H6 . . 2.151 2.661 2.187 3.504 1.353 9 5 "[ * .*- +*]" 1
229 1 10 G H21 1 10 G H22 . . 1.650 1.749 1.749 1.750 0.100 10 0 "[ . 1]" 1
230 1 10 G Q2 1 11 U H1' . . 4.884 3.589 2.899 4.413 . 0 0 "[ . 1]" 1
231 1 10 G H3' 1 10 G Q5' . . 2.343 2.235 2.097 2.421 0.078 10 0 "[ . 1]" 1
232 1 10 G H3' 1 10 G H8 . . 2.529 2.798 2.288 3.553 1.024 3 5 "[*-+** 1]" 1
233 1 10 G H3' 1 11 U H5 . . 2.952 3.946 3.303 4.814 1.862 9 5 "[ .**-+*]" 1
234 1 10 G H3' 1 11 U H6 . . 3.123 3.220 2.915 3.679 0.556 3 1 "[ + . 1]" 1
235 1 10 G H4' 1 10 G H8 . . 3.186 4.090 3.891 4.346 1.160 3 10 [**+*****-*] 1
236 1 10 G Q5' 1 10 G H8 . . 2.655 2.781 2.384 3.572 0.917 4 3 "[- +. *]" 1
237 1 10 G H8 1 11 U H5 . . 5.060 4.989 4.604 5.652 0.592 3 1 "[ + . 1]" 1
238 1 10 G H8 1 11 U H6 . . 4.650 5.021 4.310 6.528 1.878 3 5 "[**+*- 1]" 1
239 1 11 U H1' 1 11 U H2' . . 2.655 2.783 2.758 2.809 0.154 6 0 "[ . 1]" 1
240 1 11 U H1' 1 11 U H3 . . 4.600 4.609 4.508 4.699 0.099 8 0 "[ . 1]" 1
241 1 11 U H1' 1 11 U H3' . . 3.735 3.807 3.800 3.815 0.080 9 0 "[ . 1]" 1
242 1 11 U H1' 1 11 U H4' . . 2.925 3.429 3.292 3.562 0.637 9 6 "[**-** +1]" 1
243 1 11 U H1' 1 11 U Q5' . . 4.392 4.484 4.436 4.526 0.134 3 0 "[ . 1]" 1
244 1 11 U H1' 1 11 U H6 . . 3.740 3.505 3.385 3.632 . 0 0 "[ . 1]" 1
245 1 11 U H1' 1 12 G H8 . . 4.660 4.734 4.566 4.929 0.269 1 0 "[ . 1]" 1
246 1 11 U H2' 1 11 U H3 . . 4.113 4.536 4.313 4.856 0.743 3 2 "[ -+ . 1]" 1
247 1 11 U H2' 1 11 U H6 . . 3.726 3.907 3.510 4.132 0.406 8 0 "[ . 1]" 1
248 1 11 U H2' 1 12 G H8 . . 2.385 2.315 2.178 2.488 0.103 9 0 "[ . 1]" 1
249 1 11 U H3 1 11 U H5 . . 4.060 4.188 4.187 4.188 0.128 8 0 "[ . 1]" 1
250 1 11 U H3 1 11 U H6 . . 3.789 4.767 4.766 4.768 0.979 1 10 [+***-*****] 1
251 1 11 U H3 1 12 G H1 . . 4.850 4.878 4.606 5.204 0.354 2 0 "[ . 1]" 1
252 1 11 U H3 1 12 G H1' . . 4.473 5.502 5.019 6.159 1.686 4 10 [***+*-****] 1
253 1 11 U H3' 1 11 U H5 . . 3.708 4.672 4.341 4.988 1.280 8 10 [**-****+**] 1
254 1 11 U H3' 1 11 U H6 . . 2.520 2.883 2.316 3.312 0.792 8 3 "[ . *+-1]" 1
255 1 11 U H3' 1 12 G H8 . . 2.646 3.331 2.571 3.942 1.296 4 6 "[***+* -]" 1
256 1 11 U H4' 1 11 U Q5' . . 2.442 2.154 2.144 2.164 . 0 0 "[ . 1]" 1
257 1 11 U H5 1 11 U H6 . . 2.670 2.452 2.451 2.453 . 0 0 "[ . 1]" 1
258 1 11 U H5' 1 11 U H5'' . . 2.156 1.763 1.763 1.764 . 0 0 "[ . 1]" 1
259 1 11 U Q5' 1 11 U H6 . . 3.348 3.375 2.979 3.691 0.343 8 0 "[ . 1]" 1
260 1 12 G H1 1 12 G H22 . . 3.258 3.379 3.378 3.380 0.122 5 0 "[ . 1]" 1
261 1 12 G H1 1 13 C H1' . . 4.131 5.120 4.540 5.684 1.553 5 9 "[****+ ***-]" 1
262 1 12 G H1 1 13 C Q4 . . 3.843 4.155 3.853 4.452 0.609 8 3 "[* . + -]" 1
263 1 12 G H1' 1 12 G H2' . . 3.179 2.805 2.746 2.839 . 0 0 "[ . 1]" 1
264 1 12 G H1' 1 12 G H3' . . 4.675 3.804 3.794 3.826 . 0 0 "[ . 1]" 1
265 1 12 G H1' 1 12 G Q5' . . 4.917 4.350 4.223 4.444 . 0 0 "[ . 1]" 1
266 1 12 G H1' 1 12 G H8 . . 3.402 3.630 3.475 3.782 0.380 3 0 "[ . 1]" 1
267 1 12 G H1' 1 13 C H6 . . 5.709 5.807 5.177 6.626 0.917 6 4 "[ .+* -*]" 1
268 1 12 G H2' 1 13 C H1' . . 3.330 4.160 3.795 4.642 1.312 9 8 "[ ** -***+*]" 1
269 1 12 G H2' 1 13 C H5 . . 3.456 4.542 3.826 5.687 2.231 7 5 "[ .*+*-*]" 1
270 1 12 G H2' 1 13 C H6 . . 2.761 3.291 2.467 4.336 1.575 7 5 "[ .*+-**]" 1
271 1 12 G H3' 1 12 G H8 . . 2.412 3.152 2.650 3.669 1.257 8 5 "[ .*-+**]" 1
272 1 12 G H3' 1 13 C H5 . . 3.807 4.073 3.760 4.558 0.751 7 1 "[ . + 1]" 1
273 1 12 G H3' 1 13 C H6 . . 4.004 3.471 3.116 3.764 . 0 0 "[ . 1]" 1
274 1 12 G H5' 1 12 G H5'' . . 2.299 1.764 1.763 1.764 . 0 0 "[ . 1]" 1
275 1 12 G Q5' 1 12 G H8 . . 3.204 3.427 2.845 3.927 0.723 3 4 "[**+ - 1]" 1
276 1 12 G Q5' 1 13 C H5 . . 4.338 5.434 4.515 6.605 2.267 3 5 "[**+-* 1]" 1
277 1 12 G H8 1 13 C H5 . . 4.120 4.272 3.740 5.272 1.152 6 2 "[ .+- 1]" 1
278 1 13 C H1' 1 13 C H2' . . 2.592 2.805 2.768 2.844 0.252 3 0 "[ . 1]" 1
279 1 13 C H1' 1 13 C H3' . . 3.915 3.818 3.806 3.831 . 0 0 "[ . 1]" 1
280 1 13 C H1' 1 13 C Q5' . . 4.005 4.327 4.169 4.414 0.409 9 0 "[ . 1]" 1
281 1 13 C H1' 1 13 C H6 . . 3.213 3.658 3.614 3.681 0.468 3 0 "[ . 1]" 1
282 1 13 C H2' 1 13 C H5 . . 4.077 5.061 4.904 5.241 1.164 8 10 [**-****+**] 1
283 1 13 C H2' 1 14 C H1' . . 3.762 4.465 3.685 5.124 1.362 4 8 "[***+* ** -]" 1
284 1 13 C H2' 1 14 C H5 . . 4.015 4.121 3.524 5.471 1.456 7 4 "[ *.*+- 1]" 1
285 1 13 C H2' 1 14 C H6 . . 2.717 2.875 2.358 3.839 1.122 4 3 "[ +.-* 1]" 1
286 1 13 C H3' 1 13 C H5 . . 3.753 4.464 4.323 4.557 0.804 3 10 [**+**-****] 1
287 1 13 C H3' 1 13 C H6 . . 2.981 2.376 2.305 2.558 . 0 0 "[ . 1]" 1
288 1 13 C H41 1 13 C H42 . . 1.710 1.750 1.749 1.750 0.040 9 0 "[ . 1]" 1
289 1 13 C Q4 1 13 C H5 . . 2.620 2.333 2.333 2.334 . 0 0 "[ . 1]" 1
290 1 13 C H5 1 13 C Q5' . . 4.401 4.888 4.004 5.782 1.381 3 5 "[**+-* 1]" 1
291 1 13 C H5 1 13 C H6 . . 2.322 2.469 2.469 2.470 0.148 7 0 "[ . 1]" 1
292 1 13 C H5 1 14 C H5 . . 3.132 3.369 2.837 4.073 0.941 4 2 "[ +. -]" 1
293 1 13 C H5' 1 13 C H5'' . . 2.376 1.763 1.763 1.764 . 0 0 "[ . 1]" 1
294 1 13 C Q5' 1 13 C H6 . . 3.828 2.862 1.989 3.741 . 0 0 "[ . 1]" 1
295 1 14 C H1' 1 14 C H2' . . 2.574 2.914 2.804 3.061 0.487 6 0 "[ . 1]" 1
296 1 14 C H1' 1 14 C H3' . . 3.654 3.805 3.795 3.815 0.161 1 0 "[ . 1]" 1
297 1 14 C H1' 1 14 C H5' . . 4.464 4.751 4.429 5.030 0.566 8 2 "[ - + 1]" 1
298 1 14 C H1' 1 14 C H6 . . 3.519 3.641 3.482 3.687 0.168 4 0 "[ . 1]" 1
299 1 14 C H2' 1 14 C H3' . . 2.299 2.362 2.356 2.369 0.070 8 0 "[ . 1]" 1
300 1 14 C H2' 1 14 C H5 . . 4.994 4.927 4.338 5.411 0.417 9 0 "[ . 1]" 1
301 1 14 C H2' 1 14 C H6 . . 3.102 3.183 2.263 3.972 0.870 9 1 "[ . +1]" 1
302 1 14 C H3' 1 14 C H5 . . 5.016 5.461 4.375 6.836 1.820 5 4 "[ +*-* 1]" 1
303 1 14 C H3' 1 14 C H6 . . 2.893 3.291 1.992 4.543 1.650 5 4 "[ +*-* 1]" 1
304 1 14 C H41 1 14 C H42 . . 1.630 1.750 1.749 1.750 0.120 8 0 "[ . 1]" 1
305 1 14 C Q4 1 14 C H5 . . 2.025 2.333 2.333 2.334 0.309 7 0 "[ . 1]" 1
306 1 14 C Q4 1 14 C H6 . . 3.933 4.358 4.357 4.358 0.425 8 0 "[ . 1]" 1
307 1 14 C H5 1 14 C H6 . . 2.970 2.469 2.469 2.470 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 7:34:32 PM GMT (wattos1)