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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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390153 |
1nyo ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1nyo save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 38 _NOE_completeness_stats.Residue_count 163 _NOE_completeness_stats.Total_atom_count 2277 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 785 _NOE_completeness_stats.Use_intra_residue_restraints no _NOE_completeness_stats.Redundancy_threshold_pct 5.0 _NOE_completeness_stats.Distance_averaging_power 1.00 _NOE_completeness_stats.Completeness_cutoff 4.00 _NOE_completeness_stats.Completeness_cumulative_pct 48.8 _NOE_completeness_stats.Constraint_unexpanded_count 2669 _NOE_completeness_stats.Constraint_count 2669 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2715 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 83 _NOE_completeness_stats.Constraint_intraresidue_count 437 _NOE_completeness_stats.Constraint_surplus_count 98 _NOE_completeness_stats.Constraint_observed_count 2051 _NOE_completeness_stats.Constraint_expected_count 2632 _NOE_completeness_stats.Constraint_matched_count 1284 _NOE_completeness_stats.Constraint_unmatched_count 767 _NOE_completeness_stats.Constraint_exp_nonobs_count 1348 _NOE_completeness_stats.Details ; A detailed methodology description is available at: http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html Please note that the contributions in ambiguous restraints are considered separate 'restraints' for the sets defined below. The cut off for all statistics except those in the by-shell table is given below by the above tag: _NOE_completeness_stats.Completeness_cutoff Description of the tags in this list: * 1 * Administrative tag * 2 * Administrative tag * 3 * Administrative tag * 4 * Number of models * 5 * Number of residues * 6 * Number of atoms * 7 * Standard set name of observable atom definitions see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999). * 8 * Observable atom(group)s * 9 * Include intra residue restraints * 10 * Surplus threshold for determining redundant restraints * 11 * Power for averaging the distance over models * 12 * Up to what distance are NOEs expected * 13 * Cumulative completeness percentage * 14 * Number of unexpanded restraints in restraint list. * 15 * Number of restraints in restraint list. Set U * 16 * Expected restraints based on criteria in list. Set V Set V differs from set B only if intra residue restraints are analyzed. * 17 * Exceptional restraints, i.e. with an unknown atom.Set E * 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O Even though restraints with these atom types might have been observed they are excluded from the analysis. * 19 * Intra-residue restraints if not to be analyzed. Set I * 20 * Surplus like double restraints. Set S * 21 * Observed restraints. Set A = U - (E u O u I u S) * 22 * Expected restraints based on criteria as in A. Set B = V - (I u S) * 23 * Observed restraints matched to the expected. Set M = A n B * 24 * Observed restraints that were not expected. Set C = A - M * 25 * Expected restraints that were not observed. Set D = B - M * 26 * This tag Description of the tags in the class table: * 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts. Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular. * 2 * Observed restraints. Set A = U - (E u O u I u S) * 3 * Expected restraints based on criteria as in A. Set B = V - (I u S) * 4 * Observed restraints matched to the expected. Set M = A n B * 5 * Completeness percentage * 6 * Standard deviation from the average over the classes. * 7 * Extra information * 8 * Administrative tag * 9 * Administrative tag Description of the tags in the shell table. The first row shows the lower limit of the shells requested and The last row shows the total number of restraints over the shells. * 1 * Description of the content of the row: edges, shell, or sums. The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others. * 2 * Lower limit of shell of expected restraints. * 3 * Upper limit of shell of expected restraints. * 4 * Expected restraints based on criteria as in A. Set B = V - (I u S) * 5 * Observed restraints matched to the expected. Set M = A n B * 6 * Matched restraints with experimental distance in shell 1 * 7 * Matched restraints with experimental distance in shell 2 * 8 * Matched restraints with experimental distance in shell 3 * 9 * Matched restraints with experimental distance in shell 4 * 10 * Matched restraints with experimental distance in shell 5 * 11 * Matched restraints with experimental distance in shell 6 * 12 * Matched restraints with experimental distance in shell 7 * 13 * Matched restraints with experimental distance in shell 8 * 14 * Matched restraints with experimental distance in shell 9 * 15 * Matched restraints overflowing the last shell * 16 * Completeness percentage for this shell * 17 * Completeness percentage up to upper limit of this shell * 18 * Administrative tag * 19 * Administrative tag Description of the tags in the residue table: * 1 * Chain identifier * 2 * Residue number * 3 * Residue name * 4 * Observable atom(group)s for this residue. * 5 * Observed restraints. Set A = U - (E u O u I u S) * 6 * Expected restraints based on criteria as in A. Set B = V - (I u S) * 7 * Observed restraints matched to the expected. Set M = A n B * 8 * Completeness percentage * 9 * Standard deviation from the average over the residues. * 10 * Extra information * 11 * Administrative tag * 12 * Administrative tag ; loop_ _NOE_completeness_class.Type _NOE_completeness_class.Constraint_observed_count _NOE_completeness_class.Constraint_expected_count _NOE_completeness_class.Constraint_matched_count _NOE_completeness_class.Completeness_cumulative_pct _NOE_completeness_class.Std_dev _NOE_completeness_class.Details intraresidue 0 0 0 . . "no intras" sequential 664 736 422 57.3 1.0 >sigma medium-range 424 549 253 46.1 -0.5 . long-range 963 1347 609 45.2 -0.6 . intermolecular 0 0 0 . . "no multimer" stop_ loop_ _NOE_completeness_shell.Type _NOE_completeness_shell.Shell_start _NOE_completeness_shell.Shell_end _NOE_completeness_shell.Constraint_expected_count _NOE_completeness_shell.Constraint_matched_count _NOE_completeness_shell.Matched_shell_1 _NOE_completeness_shell.Matched_shell_2 _NOE_completeness_shell.Matched_shell_3 _NOE_completeness_shell.Matched_shell_4 _NOE_completeness_shell.Matched_shell_5 _NOE_completeness_shell.Matched_shell_6 _NOE_completeness_shell.Matched_shell_7 _NOE_completeness_shell.Matched_shell_8 _NOE_completeness_shell.Matched_shell_9 _NOE_completeness_shell.Matched_shell_overflow _NOE_completeness_shell.Completeness_shell_pct _NOE_completeness_shell.Completeness_cumulative_pct edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . . shell 0.00 2.00 77 58 2 1 23 22 7 1 1 1 . 0 75.3 75.3 shell 2.00 2.50 297 213 4 10 72 74 36 10 4 3 . 0 71.7 72.5 shell 2.50 3.00 482 297 2 7 50 112 77 33 9 7 . 0 61.6 66.4 shell 3.00 3.50 676 321 0 1 25 84 110 66 21 14 . 0 47.5 58.0 shell 3.50 4.00 1100 395 0 0 5 58 122 112 64 34 . 0 35.9 48.8 shell 4.00 4.50 1688 382 0 0 1 13 93 129 72 74 . 0 22.6 38.6 shell 4.50 5.00 2254 285 0 0 0 0 15 83 92 95 . 0 12.6 29.7 shell 5.00 5.50 2602 88 0 0 0 1 0 11 31 45 . 0 3.4 22.2 shell 5.50 6.00 2910 11 0 0 0 0 0 0 3 8 . 0 0.4 17.0 shell 6.00 6.50 3283 1 0 0 0 0 0 0 1 0 . 0 0.0 13.3 shell 6.50 7.00 3643 0 0 0 0 0 0 0 0 0 . 0 0.0 10.8 shell 7.00 7.50 4019 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9 shell 7.50 8.00 4412 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 shell 8.00 8.50 4763 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4 shell 8.50 9.00 5184 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5 sums . . 37390 2051 8 19 176 364 460 445 298 281 . 0 . . stop_ loop_ _NOE_completeness_comp.Entity_assembly_ID _NOE_completeness_comp.Comp_index_ID _NOE_completeness_comp.Comp_ID _NOE_completeness_comp.Obs_atom_count _NOE_completeness_comp.Constraint_observed_count _NOE_completeness_comp.Constraint_expected_count _NOE_completeness_comp.Constraint_matched_count _NOE_completeness_comp.Completeness_cumulative_pct _NOE_completeness_comp.Std_dev _NOE_completeness_comp.Details 1 1 GLY 3 0 2 0 0.0 -3.6 >sigma 1 2 ASP 4 4 5 2 40.0 -0.6 . 1 3 LEU 7 16 26 10 38.5 -0.7 . 1 4 VAL 5 24 36 17 47.2 -0.1 . 1 5 GLY 3 14 17 12 70.6 1.7 >sigma 1 6 PRO 5 12 20 10 50.0 0.1 . 1 7 GLY 3 13 22 10 45.5 -0.2 . 1 8 CYS 4 23 26 16 61.5 1.0 . 1 9 ALA 3 9 14 5 35.7 -0.9 . 1 10 GLU 5 8 16 6 37.5 -0.8 . 1 11 TYR 6 46 46 31 67.4 1.4 >sigma 1 12 ALA 3 13 20 12 60.0 0.9 . 1 13 ALA 3 9 15 6 40.0 -0.6 . 1 14 ALA 3 11 13 9 69.2 1.6 >sigma 1 15 ASN 6 27 24 17 70.8 1.7 >sigma 1 16 PRO 5 17 16 13 81.3 2.5 >sigma 1 17 THR 4 16 15 11 73.3 1.9 >sigma 1 18 GLY 3 8 7 4 57.1 0.7 . 1 19 PRO 5 12 15 9 60.0 0.9 . 1 20 ALA 3 26 27 17 63.0 1.1 >sigma 1 21 SER 4 19 19 13 68.4 1.5 >sigma 1 22 VAL 5 20 33 13 39.4 -0.7 . 1 23 GLN 7 10 17 7 41.2 -0.5 . 1 24 GLY 3 13 20 10 50.0 0.1 . 1 25 MET 6 32 48 19 39.6 -0.7 . 1 26 SER 4 13 25 8 32.0 -1.2 >sigma 1 27 GLN 7 4 11 2 18.2 -2.3 >sigma 1 28 ASP 4 28 27 20 74.1 1.9 >sigma 1 29 PRO 5 21 34 14 41.2 -0.5 . 1 30 VAL 5 42 69 27 39.1 -0.7 . 1 31 ALA 3 17 36 16 44.4 -0.3 . 1 32 VAL 5 23 37 20 54.1 0.4 . 1 33 ALA 3 33 37 23 62.2 1.0 >sigma 1 34 ALA 3 24 39 17 43.6 -0.4 . 1 35 SER 4 9 20 7 35.0 -1.0 . 1 36 ASN 6 18 23 13 56.5 0.6 . 1 37 ASN 6 41 47 25 53.2 0.4 . 1 38 PRO 5 17 22 12 54.5 0.5 . 1 39 GLU 5 30 40 21 52.5 0.3 . 1 40 LEU 7 55 68 37 54.4 0.5 . 1 41 THR 4 14 20 9 45.0 -0.2 . 1 42 THR 4 16 22 11 50.0 0.1 . 1 43 LEU 7 45 65 33 50.8 0.2 . 1 44 THR 4 27 44 20 45.5 -0.2 . 1 45 ALA 3 19 29 14 48.3 -0.0 . 1 46 ALA 3 26 36 19 52.8 0.3 . 1 47 LEU 7 50 83 37 44.6 -0.3 . 1 48 SER 4 20 33 13 39.4 -0.7 . 1 49 GLY 3 13 18 5 27.8 -1.5 >sigma 1 50 GLN 7 16 22 12 54.5 0.5 . 1 51 LEU 7 29 60 22 36.7 -0.9 . 1 52 ASN 6 23 38 15 39.5 -0.7 . 1 53 PRO 5 8 15 7 46.7 -0.1 . 1 54 GLN 7 13 18 6 33.3 -1.1 >sigma 1 55 VAL 5 28 38 15 39.5 -0.7 . 1 56 ASN 6 13 12 5 41.7 -0.5 . 1 57 LEU 7 44 59 26 44.1 -0.3 . 1 58 VAL 5 29 37 18 48.6 0.0 . 1 59 ASP 4 12 13 8 61.5 1.0 . 1 60 THR 4 23 23 13 56.5 0.6 . 1 61 LEU 7 52 73 35 47.9 -0.0 . 1 62 ASN 6 19 26 8 30.8 -1.3 >sigma 1 63 SER 4 5 12 3 25.0 -1.7 >sigma 1 64 GLY 3 9 8 5 62.5 1.1 >sigma 1 65 GLN 7 18 24 11 45.8 -0.2 . 1 66 TYR 6 64 48 33 68.8 1.5 >sigma 1 67 THR 4 47 41 24 58.5 0.8 . 1 68 VAL 5 46 52 25 48.1 -0.0 . 1 69 PHE 7 73 66 34 51.5 0.2 . 1 70 ALA 3 33 38 19 50.0 0.1 . 1 71 PRO 5 48 56 31 55.4 0.5 . 1 72 THR 4 33 38 18 47.4 -0.1 . 1 73 ASN 6 16 23 10 43.5 -0.4 . 1 74 ALA 3 11 17 9 52.9 0.3 . 1 75 ALA 3 33 42 23 54.8 0.5 . 1 76 PHE 7 75 63 48 76.2 2.1 >sigma 1 77 SER 4 11 12 6 50.0 0.1 . 1 78 LYS 7 13 19 8 42.1 -0.5 . 1 79 LEU 7 23 47 19 40.4 -0.6 . 1 80 PRO 5 17 19 12 63.2 1.1 >sigma 1 81 ALA 3 12 14 8 57.1 0.7 . 1 82 SER 4 8 14 7 50.0 0.1 . 1 83 THR 4 31 35 19 54.3 0.4 . 1 84 ILE 6 47 50 30 60.0 0.9 . 1 85 ASP 4 16 20 15 75.0 2.0 >sigma 1 86 GLU 5 24 33 15 45.5 -0.2 . 1 87 LEU 7 55 75 34 45.3 -0.2 . 1 88 LYS 7 34 39 22 56.4 0.6 . 1 89 THR 4 13 11 5 45.5 -0.2 . 1 90 ASN 6 26 50 11 22.0 -2.0 >sigma 1 91 SER 4 18 23 8 34.8 -1.0 >sigma 1 92 SER 4 0 16 0 0.0 -3.6 >sigma 1 93 LEU 7 18 38 12 31.6 -1.3 >sigma 1 94 LEU 7 66 87 42 48.3 -0.0 . 1 95 THR 4 25 37 18 48.6 0.0 . 1 96 SER 4 15 25 8 32.0 -1.2 >sigma 1 97 ILE 6 53 67 36 53.7 0.4 . 1 98 LEU 7 57 77 37 48.1 -0.0 . 1 99 THR 4 45 44 28 63.6 1.1 >sigma 1 100 TYR 6 72 65 42 64.6 1.2 >sigma 1 101 HIS 6 37 43 20 46.5 -0.1 . 1 102 VAL 5 45 56 23 41.1 -0.5 . 1 103 VAL 5 52 60 33 55.0 0.5 . 1 104 ALA 3 15 21 11 52.4 0.3 . 1 105 GLY 3 10 12 6 50.0 0.1 . 1 106 GLN 7 16 33 8 24.2 -1.8 >sigma 1 107 THR 4 15 25 10 40.0 -0.6 . 1 108 SER 4 8 10 4 40.0 -0.6 . 1 109 PRO 5 23 38 16 42.1 -0.5 . 1 110 ALA 3 8 11 3 27.3 -1.6 >sigma 1 111 ASN 6 19 16 8 50.0 0.1 . 1 112 VAL 5 30 47 16 34.0 -1.1 >sigma 1 113 VAL 5 20 31 13 41.9 -0.5 . 1 114 GLY 3 10 12 8 66.7 1.4 >sigma 1 115 THR 4 10 10 4 40.0 -0.6 . 1 116 ARG 7 25 39 18 46.2 -0.2 . 1 117 GLN 7 14 17 8 47.1 -0.1 . 1 118 THR 4 42 38 27 71.1 1.7 >sigma 1 119 LEU 7 25 49 16 32.7 -1.2 >sigma 1 120 GLN 7 42 47 28 59.6 0.8 . 1 121 GLY 3 12 12 6 50.0 0.1 . 1 122 ALA 3 20 21 10 47.6 -0.1 . 1 123 SER 4 18 15 10 66.7 1.4 >sigma 1 124 VAL 5 48 49 29 59.2 0.8 . 1 125 THR 4 15 15 8 53.3 0.4 . 1 126 VAL 5 44 54 29 53.7 0.4 . 1 127 THR 4 17 24 12 50.0 0.1 . 1 128 GLY 3 15 17 8 47.1 -0.1 . 1 129 GLN 7 11 12 7 58.3 0.8 . 1 130 GLY 3 5 9 4 44.4 -0.3 . 1 131 ASN 6 1 5 1 20.0 -2.1 >sigma 1 132 SER 4 4 6 2 33.3 -1.1 >sigma 1 133 LEU 7 26 51 17 33.3 -1.1 >sigma 1 134 LYS 7 35 29 24 82.8 2.6 >sigma 1 135 VAL 5 49 57 29 50.9 0.2 . 1 136 GLY 3 18 21 12 57.1 0.7 . 1 137 ASN 6 9 11 5 45.5 -0.2 . 1 138 ALA 3 29 35 19 54.3 0.4 . 1 139 ASP 4 17 19 11 57.9 0.7 . 1 140 VAL 5 40 52 25 48.1 -0.0 . 1 141 VAL 5 34 45 24 53.3 0.4 . 1 142 CYS 4 39 33 23 69.7 1.6 >sigma 1 143 GLY 3 20 26 13 50.0 0.1 . 1 144 GLY 3 12 23 10 43.5 -0.4 . 1 145 VAL 5 32 51 19 37.3 -0.8 . 1 146 SER 4 14 13 7 53.8 0.4 . 1 147 THR 4 37 37 20 54.1 0.4 . 1 148 ALA 3 18 23 10 43.5 -0.4 . 1 149 ASN 6 21 29 12 41.4 -0.5 . 1 150 ALA 3 41 34 21 61.8 1.0 >sigma 1 151 THR 4 26 39 17 43.6 -0.4 . 1 152 VAL 5 37 57 25 43.9 -0.3 . 1 153 TYR 6 70 56 34 60.7 0.9 . 1 154 MET 6 49 58 27 46.6 -0.1 . 1 155 ILE 6 43 72 26 36.1 -0.9 . 1 156 ASP 4 18 23 10 43.5 -0.4 . 1 157 SER 4 35 29 18 62.1 1.0 >sigma 1 158 VAL 5 41 53 23 43.4 -0.4 . 1 159 LEU 7 41 55 20 36.4 -0.9 . 1 160 MET 6 22 33 17 51.5 0.2 . 1 161 PRO 5 12 47 10 21.3 -2.0 >sigma 1 162 PRO 5 11 13 6 46.2 -0.2 . 1 163 ALA 3 4 3 1 33.3 -1.1 >sigma stop_ save_
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