NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
468459 | 1a24 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1a24 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 189 _NOE_completeness_stats.Total_atom_count 2952 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1029 _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 38.9 _NOE_completeness_stats.Constraint_unexpanded_count 1699 _NOE_completeness_stats.Constraint_count 1707 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2734 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 126 _NOE_completeness_stats.Constraint_intraresidue_count 0 _NOE_completeness_stats.Constraint_surplus_count 13 _NOE_completeness_stats.Constraint_observed_count 1568 _NOE_completeness_stats.Constraint_expected_count 2726 _NOE_completeness_stats.Constraint_matched_count 1060 _NOE_completeness_stats.Constraint_unmatched_count 508 _NOE_completeness_stats.Constraint_exp_nonobs_count 1666 _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 647 843 506 60.0 1.0 . medium-range 462 761 262 34.4 -0.3 . long-range 459 1122 292 26.0 -0.7 . 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 44 27 0 1 3 1 2 2 2 3 . 13 61.4 61.4 shell 2.00 2.50 239 149 0 34 32 3 4 8 18 9 . 41 62.3 62.2 shell 2.50 3.00 516 264 0 5 82 10 26 14 43 18 . 66 51.2 55.1 shell 3.00 3.50 758 291 0 1 24 46 45 33 54 21 . 67 38.4 46.9 shell 3.50 4.00 1169 329 0 0 1 51 52 45 60 31 . 89 28.1 38.9 shell 4.00 4.50 1806 304 0 0 0 4 23 65 89 39 . 84 16.8 30.1 shell 4.50 5.00 2605 142 0 0 0 0 5 33 20 26 . 58 5.5 21.1 shell 5.00 5.50 3032 42 0 0 0 0 0 2 6 3 . 31 1.4 15.2 shell 5.50 6.00 3719 18 0 0 0 0 0 0 0 1 . 17 0.5 11.3 shell 6.00 6.50 3917 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8 shell 6.50 7.00 4488 2 0 0 0 0 0 0 0 0 . 2 0.0 7.0 shell 7.00 7.50 4805 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 shell 7.50 8.00 5439 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8 shell 8.00 8.50 5784 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1 shell 8.50 9.00 6114 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 sums . . 44435 1568 0 41 142 115 157 202 292 151 . 468 . . 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 ALA 3 5 4 3 75.0 2.0 >sigma 1 2 GLN 7 10 6 5 83.3 2.5 >sigma 1 3 TYR 6 27 35 9 25.7 -1.1 >sigma 1 4 GLU 5 13 12 6 50.0 0.4 . 1 5 ASP 4 15 9 9 100.0 3.6 >sigma 1 6 GLY 3 12 14 9 64.3 1.3 >sigma 1 7 LYS 7 10 20 8 40.0 -0.2 . 1 8 GLN 7 10 28 8 28.6 -0.9 . 1 9 TYR 6 31 48 20 41.7 -0.1 . 1 10 THR 4 18 26 11 42.3 -0.0 . 1 11 THR 4 17 16 12 75.0 2.0 >sigma 1 12 LEU 7 27 41 18 43.9 0.1 . 1 13 GLU 5 6 12 5 41.7 -0.1 . 1 14 LYS 7 6 17 5 29.4 -0.8 . 1 15 PRO 5 7 18 5 27.8 -0.9 . 1 16 VAL 5 17 30 11 36.7 -0.4 . 1 17 ALA 3 10 8 7 87.5 2.8 >sigma 1 18 GLY 3 5 7 5 71.4 1.8 >sigma 1 19 ALA 3 15 22 10 45.5 0.2 . 1 20 PRO 5 8 38 7 18.4 -1.5 >sigma 1 21 GLN 7 17 34 14 41.2 -0.1 . 1 22 VAL 5 28 52 20 38.5 -0.3 . 1 23 LEU 7 31 65 23 35.4 -0.5 . 1 24 GLU 5 13 28 11 39.3 -0.2 . 1 25 PHE 7 16 69 12 17.4 -1.6 >sigma 1 26 PHE 7 32 41 18 43.9 0.1 . 1 27 SER 4 8 32 5 15.6 -1.7 >sigma 1 28 PHE 7 38 55 12 21.8 -1.3 >sigma 1 29 PHE 7 20 52 16 30.8 -0.8 . 1 30 CYS 4 9 22 5 22.7 -1.3 >sigma 1 31 PRO 5 4 9 1 11.1 -2.0 >sigma 1 32 HIS 6 7 21 4 19.0 -1.5 >sigma 1 33 CYS 4 10 28 7 25.0 -1.1 >sigma 1 34 TYR 6 23 40 13 32.5 -0.6 . 1 35 GLN 7 21 33 18 54.5 0.7 . 1 36 PHE 7 24 32 16 50.0 0.4 . 1 37 GLU 5 9 17 7 41.2 -0.1 . 1 38 GLU 5 7 22 7 31.8 -0.7 . 1 39 VAL 5 13 27 12 44.4 0.1 . 1 40 LEU 7 17 45 11 24.4 -1.1 >sigma 1 41 HIS 6 7 13 6 46.2 0.2 . 1 42 ILE 6 31 49 21 42.9 -0.0 . 1 43 SER 4 8 19 6 31.6 -0.7 . 1 44 ASP 4 8 14 6 42.9 -0.0 . 1 45 ASN 6 14 19 12 63.2 1.3 >sigma 1 46 VAL 5 14 32 10 31.3 -0.7 . 1 47 LYS 7 15 32 10 31.3 -0.7 . 1 48 LYS 7 11 13 9 69.2 1.6 >sigma 1 49 LYS 7 10 17 7 41.2 -0.1 . 1 50 LEU 7 16 40 12 30.0 -0.8 . 1 51 PRO 5 12 13 10 76.9 2.1 >sigma 1 52 GLU 5 12 8 8 100.0 3.6 >sigma 1 53 GLY 3 9 9 6 66.7 1.5 >sigma 1 54 VAL 5 13 32 11 34.4 -0.5 . 1 55 LYS 7 12 19 7 36.8 -0.4 . 1 56 MET 6 17 32 12 37.5 -0.3 . 1 57 THR 4 20 26 14 53.8 0.7 . 1 58 LYS 7 18 24 7 29.2 -0.9 . 1 59 TYR 6 23 47 16 34.0 -0.6 . 1 60 HIS 6 14 38 8 21.1 -1.4 >sigma 1 61 VAL 5 23 49 19 38.8 -0.3 . 1 62 ASN 6 11 20 5 25.0 -1.1 >sigma 1 63 PHE 7 16 33 11 33.3 -0.6 . 1 64 MET 6 14 18 10 55.6 0.8 . 1 65 GLY 3 6 13 3 23.1 -1.2 >sigma 1 66 GLY 3 5 9 3 33.3 -0.6 . 1 67 ASP 4 6 13 5 38.5 -0.3 . 1 68 LEU 7 18 72 12 16.7 -1.6 >sigma 1 69 GLY 3 9 26 6 23.1 -1.2 >sigma 1 70 LYS 7 16 18 8 44.4 0.1 . 1 71 ASP 4 10 27 10 37.0 -0.4 . 1 72 LEU 7 29 66 24 36.4 -0.4 . 1 73 THR 4 20 35 13 37.1 -0.4 . 1 74 GLN 7 19 39 13 33.3 -0.6 . 1 75 ALA 3 21 36 15 41.7 -0.1 . 1 76 TRP 10 30 47 13 27.7 -0.9 . 1 77 ALA 3 17 39 14 35.9 -0.4 . 1 78 VAL 5 21 59 16 27.1 -1.0 . 1 79 ALA 3 20 40 16 40.0 -0.2 . 1 80 MET 6 10 23 8 34.8 -0.5 . 1 81 ALA 3 11 28 9 32.1 -0.7 . 1 82 LEU 7 16 44 11 25.0 -1.1 >sigma 1 83 GLY 3 13 11 7 63.6 1.3 >sigma 1 84 VAL 5 38 61 25 41.0 -0.1 . 1 85 GLU 5 12 23 9 39.1 -0.2 . 1 86 ASP 4 8 14 6 42.9 -0.0 . 1 87 LYS 7 23 36 16 44.4 0.1 . 1 88 VAL 5 38 61 26 42.6 -0.0 . 1 89 THR 4 30 37 16 43.2 0.0 . 1 90 VAL 5 25 20 14 70.0 1.7 >sigma 1 91 PRO 5 21 35 16 45.7 0.2 . 1 92 LEU 7 29 72 21 29.2 -0.9 . 1 93 PHE 7 39 54 18 33.3 -0.6 . 1 94 GLU 5 9 18 7 38.9 -0.2 . 1 95 GLY 3 11 21 9 42.9 -0.0 . 1 96 VAL 5 39 47 27 57.4 0.9 . 1 97 GLN 7 17 27 7 25.9 -1.1 >sigma 1 98 LYS 7 9 9 5 55.6 0.8 . 1 99 THR 4 10 17 7 41.2 -0.1 . 1 100 GLN 7 16 17 13 76.5 2.1 >sigma 1 101 THR 4 12 19 8 42.1 -0.0 . 1 102 ILE 6 39 56 28 50.0 0.4 . 1 103 ARG 7 11 17 6 35.3 -0.5 . 1 104 SER 4 12 28 8 28.6 -0.9 . 1 105 ALA 3 16 30 10 33.3 -0.6 . 1 106 SER 4 10 16 8 50.0 0.4 . 1 107 ASP 4 13 25 10 40.0 -0.2 . 1 108 ILE 6 42 64 30 46.9 0.2 . 1 109 ARG 7 17 31 13 41.9 -0.1 . 1 110 ASP 4 13 16 9 56.3 0.8 . 1 111 VAL 5 26 50 19 38.0 -0.3 . 1 112 PHE 7 17 71 11 15.5 -1.7 >sigma 1 113 ILE 6 29 42 18 42.9 -0.0 . 1 114 ASN 6 14 18 11 61.1 1.1 >sigma 1 115 ALA 3 22 31 16 51.6 0.5 . 1 116 GLY 3 8 12 8 66.7 1.5 >sigma 1 117 ILE 6 25 53 18 34.0 -0.6 . 1 118 LYS 7 10 20 6 30.0 -0.8 . 1 119 GLY 3 13 17 9 52.9 0.6 . 1 120 GLU 5 10 12 7 58.3 1.0 . 1 121 GLU 5 11 22 9 40.9 -0.1 . 1 122 TYR 6 19 49 13 26.5 -1.0 >sigma 1 123 ASP 4 13 20 10 50.0 0.4 . 1 124 ALA 3 14 15 9 60.0 1.1 >sigma 1 125 ALA 3 19 27 14 51.9 0.6 . 1 126 TRP 10 20 39 13 33.3 -0.6 . 1 127 ASN 6 14 12 8 66.7 1.5 >sigma 1 128 SER 4 15 21 9 42.9 -0.0 . 1 129 PHE 7 11 14 7 50.0 0.4 . 1 130 VAL 5 21 23 12 52.2 0.6 . 1 131 VAL 5 18 56 14 25.0 -1.1 >sigma 1 132 LYS 7 15 26 10 38.5 -0.3 . 1 133 SER 4 10 18 8 44.4 0.1 . 1 134 LEU 7 24 35 12 34.3 -0.5 . 1 135 VAL 5 30 44 17 38.6 -0.3 . 1 136 ALA 3 18 21 11 52.4 0.6 . 1 137 GLN 7 9 19 7 36.8 -0.4 . 1 138 GLN 7 11 38 8 21.1 -1.4 >sigma 1 139 GLU 5 6 20 4 20.0 -1.4 >sigma 1 140 LYS 7 12 21 7 33.3 -0.6 . 1 141 ALA 3 23 27 14 51.9 0.6 . 1 142 ALA 3 21 33 13 39.4 -0.2 . 1 143 ALA 3 15 15 11 73.3 1.9 >sigma 1 144 ASP 4 21 20 15 75.0 2.0 >sigma 1 145 VAL 5 37 54 26 48.1 0.3 . 1 146 GLN 7 12 13 9 69.2 1.6 >sigma 1 147 LEU 7 30 59 25 42.4 -0.0 . 1 148 ARG 7 9 9 5 55.6 0.8 . 1 149 GLY 3 11 14 7 50.0 0.4 . 1 150 VAL 5 30 39 23 59.0 1.0 >sigma 1 151 PRO 5 7 21 7 33.3 -0.6 . 1 152 ALA 3 18 29 13 44.8 0.1 . 1 153 MET 6 17 41 12 29.3 -0.8 . 1 154 PHE 7 32 71 25 35.2 -0.5 . 1 155 VAL 5 26 59 20 33.9 -0.6 . 1 156 ASN 6 22 22 11 50.0 0.4 . 1 157 GLY 3 9 24 7 29.2 -0.9 . 1 158 LYS 7 13 30 10 33.3 -0.6 . 1 159 TYR 6 29 47 20 42.6 -0.0 . 1 160 GLN 7 13 39 6 15.4 -1.7 >sigma 1 161 LEU 7 28 48 17 35.4 -0.5 . 1 162 ASN 6 12 16 7 43.8 0.1 . 1 163 PRO 5 4 16 2 12.5 -1.9 >sigma 1 164 GLN 7 8 9 4 44.4 0.1 . 1 165 GLY 3 6 8 5 62.5 1.2 >sigma 1 166 MET 6 5 11 3 27.3 -1.0 . 1 167 ASP 4 7 9 3 33.3 -0.6 . 1 168 THR 4 10 9 5 55.6 0.8 . 1 169 SER 4 6 6 5 83.3 2.5 >sigma 1 170 ASN 6 11 13 7 53.8 0.7 . 1 171 MET 6 12 20 8 40.0 -0.2 . 1 172 ASP 4 16 14 9 64.3 1.3 >sigma 1 173 VAL 5 26 25 16 64.0 1.3 >sigma 1 174 PHE 7 12 29 12 41.4 -0.1 . 1 175 VAL 5 24 40 20 50.0 0.4 . 1 176 GLN 7 16 17 12 70.6 1.7 >sigma 1 177 GLN 7 10 23 8 34.8 -0.5 . 1 178 TYR 6 21 39 15 38.5 -0.3 . 1 179 ALA 3 13 24 11 45.8 0.2 . 1 180 ASP 4 9 18 7 38.9 -0.2 . 1 181 THR 4 27 37 18 48.6 0.4 . 1 182 VAL 5 30 44 17 38.6 -0.3 . 1 183 LYS 7 9 21 7 33.3 -0.6 . 1 184 TYR 6 21 33 14 42.4 -0.0 . 1 185 LEU 7 50 59 31 52.5 0.6 . 1 186 SER 4 13 17 8 47.1 0.3 . 1 187 GLU 5 6 14 5 35.7 -0.4 . 1 188 LYS 7 20 29 11 37.9 -0.3 . 1 189 LYS 7 5 5 3 60.0 1.1 >sigma stop_ save_
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