NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
440234 | 2k7z | 15932 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k7z save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 266 _NOE_completeness_stats.Total_atom_count 3622 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1264 _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 41.9 _NOE_completeness_stats.Constraint_unexpanded_count 2176 _NOE_completeness_stats.Constraint_count 2176 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2072 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 580 _NOE_completeness_stats.Constraint_surplus_count 92 _NOE_completeness_stats.Constraint_observed_count 1504 _NOE_completeness_stats.Constraint_expected_count 1997 _NOE_completeness_stats.Constraint_matched_count 836 _NOE_completeness_stats.Constraint_unmatched_count 668 _NOE_completeness_stats.Constraint_exp_nonobs_count 1161 _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 672 909 384 42.2 0.2 . medium-range 410 486 210 43.2 0.8 . long-range 422 602 242 40.2 -1.0 . 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 1 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0 shell 2.00 2.50 169 114 0 20 55 21 14 4 0 0 . 0 67.5 67.1 shell 2.50 3.00 368 220 0 7 81 78 41 6 5 2 . 0 59.8 62.1 shell 3.00 3.50 535 208 0 2 21 85 63 29 4 4 . 0 38.9 50.5 shell 3.50 4.00 924 294 0 1 5 55 153 51 21 8 . 0 31.8 41.9 shell 4.00 4.50 1429 312 0 0 0 13 91 140 58 10 . 0 21.8 33.5 shell 4.50 5.00 2166 211 0 0 0 2 10 73 102 24 . 0 9.7 24.3 shell 5.00 5.50 2886 111 0 0 0 0 1 13 58 39 . 0 3.8 17.3 shell 5.50 6.00 3416 31 0 0 0 0 0 3 17 11 . 0 0.9 12.6 shell 6.00 6.50 3993 3 0 0 0 0 0 0 3 0 . 0 0.1 9.5 shell 6.50 7.00 4393 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4 shell 7.00 7.50 4785 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 shell 7.50 8.00 5347 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 8.00 8.50 5720 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 shell 8.50 9.00 6323 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 sums . . 42455 1504 0 30 162 254 373 319 268 98 . 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 11 LYS 7 6 6 3 50.0 0.5 . 1 12 VAL 5 28 36 18 50.0 0.5 . 1 13 TYR 6 12 14 6 42.9 0.1 . 1 14 GLN 7 9 8 5 62.5 1.1 >sigma 1 15 MET 6 17 15 8 53.3 0.6 . 1 16 LYS 7 9 9 4 44.4 0.2 . 1 17 SER 4 5 8 4 50.0 0.5 . 1 18 LYS 7 8 9 4 44.4 0.2 . 1 19 PRO 5 13 12 7 58.3 0.9 . 1 20 ARG 7 8 9 5 55.6 0.8 . 1 21 GLY 3 5 13 5 38.5 -0.1 . 1 22 TYR 6 14 18 8 44.4 0.2 . 1 23 CYS 4 10 17 6 35.3 -0.2 . 1 24 LEU 7 26 31 16 51.6 0.6 . 1 25 ILE 6 33 41 18 43.9 0.2 . 1 26 ILE 6 21 44 11 25.0 -0.7 . 1 27 ASN 6 17 13 9 69.2 1.4 >sigma 1 28 ASN 6 11 9 5 55.6 0.8 . 1 29 HIS 6 6 8 4 50.0 0.5 . 1 30 ASN 6 6 9 6 66.7 1.3 >sigma 1 31 PHE 7 9 14 8 57.1 0.8 . 1 32 ALA 3 8 13 8 61.5 1.0 >sigma 1 33 LYS 7 13 22 7 31.8 -0.4 . 1 34 ALA 3 29 33 21 63.6 1.1 >sigma 1 35 ARG 7 16 18 7 38.9 -0.0 . 1 36 GLU 5 14 15 7 46.7 0.3 . 1 37 LYS 7 18 19 11 57.9 0.9 . 1 38 VAL 5 31 38 19 50.0 0.5 . 1 39 PRO 5 0 10 0 0.0 -1.9 >sigma 1 40 LYS 7 9 18 4 22.2 -0.8 . 1 41 LEU 7 32 40 20 50.0 0.5 . 1 42 HIS 6 12 10 6 60.0 1.0 . 1 43 SER 4 6 8 4 50.0 0.5 . 1 44 ILE 6 17 18 12 66.7 1.3 >sigma 1 45 ARG 7 7 10 6 60.0 1.0 . 1 46 ASP 4 2 8 1 12.5 -1.3 >sigma 1 47 ARG 7 1 9 1 11.1 -1.4 >sigma 1 48 ASN 6 0 8 0 0.0 -1.9 >sigma 1 49 GLY 3 0 7 0 0.0 -1.9 >sigma 1 50 THR 4 0 9 0 0.0 -1.9 >sigma 1 51 HIS 6 8 10 2 20.0 -0.9 . 1 52 LEU 7 9 11 4 36.4 -0.2 . 1 53 ASP 4 9 10 4 40.0 0.0 . 1 54 ALA 3 17 19 11 57.9 0.9 . 1 55 GLY 3 5 10 4 40.0 0.0 . 1 56 ALA 3 16 15 6 40.0 0.0 . 1 57 LEU 7 12 21 7 33.3 -0.3 . 1 58 THR 4 19 30 14 46.7 0.3 . 1 59 THR 4 22 21 14 66.7 1.3 >sigma 1 60 THR 4 24 27 15 55.6 0.8 . 1 61 PHE 7 18 43 11 25.6 -0.7 . 1 62 GLU 5 27 24 19 79.2 1.9 >sigma 1 63 GLU 5 18 16 8 50.0 0.5 . 1 64 LEU 7 24 33 12 36.4 -0.2 . 1 65 HIS 6 10 7 5 71.4 1.5 >sigma 1 66 PHE 7 16 27 10 37.0 -0.1 . 1 67 GLU 5 18 17 8 47.1 0.3 . 1 68 ILE 6 33 45 19 42.2 0.1 . 1 69 LYS 7 10 7 3 42.9 0.1 . 1 70 PRO 5 4 20 3 15.0 -1.2 >sigma 1 71 HIS 6 17 20 11 55.0 0.7 . 1 72 ASP 4 11 7 7 100.0 2.9 >sigma 1 73 ASP 4 12 9 9 100.0 2.9 >sigma 1 74 CYS 4 18 17 9 52.9 0.6 . 1 75 THR 4 16 13 5 38.5 -0.1 . 1 76 VAL 5 32 41 24 58.5 0.9 . 1 77 GLU 5 13 17 9 52.9 0.6 . 1 78 GLN 7 14 22 6 27.3 -0.6 . 1 79 ILE 6 40 52 20 38.5 -0.1 . 1 80 TYR 6 33 29 18 62.1 1.1 >sigma 1 81 GLU 5 13 20 6 30.0 -0.5 . 1 82 ILE 6 34 45 18 40.0 0.0 . 1 83 LEU 7 21 40 10 25.0 -0.7 . 1 84 LYS 7 19 22 9 40.9 0.1 . 1 85 ILE 6 39 37 22 59.5 0.9 . 1 86 TYR 6 30 28 17 60.7 1.0 . 1 87 GLN 7 11 14 7 50.0 0.5 . 1 88 LEU 7 17 22 12 54.5 0.7 . 1 89 MET 6 30 29 21 72.4 1.6 >sigma 1 90 ASP 4 11 10 5 50.0 0.5 . 1 91 HIS 6 14 14 7 50.0 0.5 . 1 92 SER 4 5 8 2 25.0 -0.7 . 1 93 ASN 6 4 8 2 25.0 -0.7 . 1 94 MET 6 8 14 6 42.9 0.1 . 1 95 ASP 4 3 8 3 37.5 -0.1 . 1 96 CYS 4 10 12 5 41.7 0.1 . 1 97 PHE 7 11 12 7 58.3 0.9 . 1 98 ILE 6 36 46 24 52.2 0.6 . 1 99 CYS 4 14 14 6 42.9 0.1 . 1 100 CYS 4 19 15 8 53.3 0.6 . 1 101 ILE 6 13 18 6 33.3 -0.3 . 1 102 LEU 7 9 11 4 36.4 -0.2 . 1 103 SER 4 4 9 2 22.2 -0.8 . 1 104 HIS 6 4 7 3 42.9 0.1 . 1 105 GLY 3 6 9 3 33.3 -0.3 . 1 106 ASP 4 15 18 9 50.0 0.5 . 1 107 LYS 7 7 10 2 20.0 -0.9 . 1 108 GLY 3 0 9 0 0.0 -1.9 >sigma 1 109 ILE 6 18 20 11 55.0 0.7 . 1 110 ILE 6 10 8 7 87.5 2.3 >sigma 1 111 TYR 6 11 8 7 87.5 2.3 >sigma 1 112 GLY 3 5 7 4 57.1 0.8 . 1 113 THR 4 8 13 4 30.8 -0.4 . 1 114 ASP 4 13 20 7 35.0 -0.2 . 1 115 GLY 3 14 14 5 35.7 -0.2 . 1 116 GLN 7 18 17 11 64.7 1.2 >sigma 1 117 GLU 5 11 13 8 61.5 1.0 >sigma 1 118 ALA 3 8 16 7 43.8 0.2 . 1 119 PRO 5 3 15 1 6.7 -1.6 >sigma 1 120 ILE 6 22 27 13 48.1 0.4 . 1 121 TYR 6 20 16 9 56.3 0.8 . 1 122 GLU 5 16 20 8 40.0 0.0 . 1 123 LEU 7 39 45 18 40.0 0.0 . 1 124 THR 4 21 18 6 33.3 -0.3 . 1 125 SER 4 9 11 4 36.4 -0.2 . 1 126 GLN 7 14 11 5 45.5 0.3 . 1 127 PHE 7 11 9 4 44.4 0.2 . 1 128 THR 4 30 25 15 60.0 1.0 . 1 129 GLY 3 15 15 8 53.3 0.6 . 1 130 LEU 7 18 24 10 41.7 0.1 . 1 131 LYS 7 23 29 13 44.8 0.2 . 1 132 CYS 4 14 13 6 46.2 0.3 . 1 133 PRO 5 7 14 4 28.6 -0.5 . 1 134 SER 4 2 10 1 10.0 -1.4 >sigma 1 135 LEU 7 15 15 4 26.7 -0.6 . 1 136 ALA 3 15 14 9 64.3 1.2 >sigma 1 137 GLY 3 3 7 2 28.6 -0.5 . 1 138 LYS 7 6 10 3 30.0 -0.5 . 1 139 PRO 5 12 18 6 33.3 -0.3 . 1 140 LYS 7 12 13 7 53.8 0.7 . 1 141 VAL 5 33 51 22 43.1 0.2 . 1 142 PHE 7 14 17 10 58.8 0.9 . 1 143 PHE 7 24 36 14 38.9 -0.0 . 1 144 ILE 6 18 21 13 61.9 1.1 >sigma 1 145 GLN 7 7 9 4 44.4 0.2 . 1 146 ALA 3 10 7 6 85.7 2.2 >sigma 1 147 ALA 3 8 6 3 50.0 0.5 . 1 148 GLN 7 5 8 1 12.5 -1.3 >sigma 1 149 GLY 3 2 8 1 12.5 -1.3 >sigma 1 150 ASP 4 0 6 0 0.0 -1.9 >sigma 1 151 ASN 6 0 7 0 0.0 -1.9 >sigma 1 152 TYR 6 0 9 0 0.0 -1.9 >sigma 1 153 GLN 7 0 10 0 0.0 -1.9 >sigma 1 154 LYS 7 0 10 0 0.0 -1.9 >sigma 1 155 GLY 3 6 9 2 22.2 -0.8 . 1 156 ILE 6 16 19 8 42.1 0.1 . 1 157 PRO 5 12 13 9 69.2 1.4 >sigma 1 158 VAL 5 12 22 8 36.4 -0.2 . 1 159 GLU 5 2 11 1 9.1 -1.5 >sigma 1 160 THR 4 14 22 5 22.7 -0.8 . 1 161 ASP 4 3 7 0 0.0 -1.9 >sigma 1 162 SER 4 0 6 0 0.0 -1.9 >sigma 1 163 GLU 5 14 17 5 29.4 -0.5 . 1 164 GLU 5 6 10 3 30.0 -0.5 . 1 165 GLN 7 7 9 4 44.4 0.2 . 1 166 PRO 5 6 10 2 20.0 -0.9 . 1 167 TYR 6 23 10 4 40.0 0.0 . 1 168 LEU 7 27 25 10 40.0 0.0 . 1 169 GLU 5 4 7 1 14.3 -1.2 >sigma 1 170 MET 6 2 8 0 0.0 -1.9 >sigma 1 171 ASP 4 7 7 0 0.0 -1.9 >sigma 1 172 LEU 7 12 10 3 30.0 -0.5 . 1 173 SER 4 0 7 0 0.0 -1.9 >sigma 1 174 SER 4 0 8 0 0.0 -1.9 >sigma 1 175 PRO 5 0 6 0 0.0 -1.9 >sigma 1 176 GLN 7 9 11 3 27.3 -0.6 . 1 177 THR 4 4 8 0 0.0 -1.9 >sigma 1 178 ARG 7 0 7 0 0.0 -1.9 >sigma 1 179 TYR 6 10 14 7 50.0 0.5 . 1 180 ILE 6 6 12 4 33.3 -0.3 . 1 181 PRO 5 8 21 8 38.1 -0.1 . 1 182 ASP 4 3 6 2 33.3 -0.3 . 1 183 GLU 5 12 15 9 60.0 1.0 . 1 184 ALA 3 15 16 11 68.8 1.4 >sigma 1 185 ASP 4 14 11 9 81.8 2.0 >sigma 1 186 PHE 7 19 20 10 50.0 0.5 . 1 187 LEU 7 40 61 25 41.0 0.1 . 1 188 LEU 7 17 29 9 31.0 -0.4 . 1 189 GLY 3 13 17 9 52.9 0.6 . 1 190 MET 6 18 31 16 51.6 0.6 . 1 191 ALA 3 3 4 3 75.0 1.7 >sigma 1 202 PRO 5 1 2 1 50.0 0.5 . 1 203 ALA 3 4 7 3 42.9 0.1 . 1 204 GLU 5 3 8 3 37.5 -0.1 . 1 205 GLY 3 2 8 1 12.5 -1.3 >sigma 1 206 THR 4 0 6 0 0.0 -1.9 >sigma 1 207 TRP 10 0 6 0 0.0 -1.9 >sigma 1 208 TYR 6 0 9 0 0.0 -1.9 >sigma 1 209 ILE 6 12 23 7 30.4 -0.4 . 1 210 GLN 7 6 10 4 40.0 0.0 . 1 211 SER 4 13 14 7 50.0 0.5 . 1 212 LEU 7 29 41 14 34.1 -0.3 . 1 213 CYS 4 16 14 9 64.3 1.2 >sigma 1 214 GLN 7 13 23 8 34.8 -0.2 . 1 215 SER 4 15 15 6 40.0 0.0 . 1 216 LEU 7 17 36 12 33.3 -0.3 . 1 217 ARG 7 21 35 14 40.0 0.0 . 1 218 GLU 5 10 12 5 41.7 0.1 . 1 219 ARG 7 4 11 4 36.4 -0.2 . 1 220 CYS 4 10 14 5 35.7 -0.2 . 1 221 PRO 5 13 15 6 40.0 0.0 . 1 222 ARG 7 15 12 6 50.0 0.5 . 1 223 GLY 3 14 9 6 66.7 1.3 >sigma 1 224 ASP 4 13 13 4 30.8 -0.4 . 1 225 ASP 4 27 28 15 53.6 0.7 . 1 226 ILE 6 26 51 18 35.3 -0.2 . 1 227 LEU 7 23 46 15 32.6 -0.3 . 1 228 THR 4 8 10 3 30.0 -0.5 . 1 229 ILE 6 21 38 13 34.2 -0.3 . 1 230 LEU 7 28 30 13 43.3 0.2 . 1 231 THR 4 13 10 6 60.0 1.0 . 1 232 GLU 5 7 12 4 33.3 -0.3 . 1 233 VAL 5 13 19 8 42.1 0.1 . 1 251 PRO 5 0 5 0 0.0 -1.9 >sigma 1 252 GLN 7 0 9 0 0.0 -1.9 >sigma 1 253 PRO 5 1 17 0 0.0 -1.9 >sigma 1 254 THR 4 5 12 3 25.0 -0.7 . 1 255 PHE 7 18 26 10 38.5 -0.1 . 1 256 THR 4 19 12 9 75.0 1.7 >sigma 1 257 LEU 7 42 56 23 41.1 0.1 . 1 258 ARG 7 10 13 5 38.5 -0.1 . 1 259 LYS 7 14 14 10 71.4 1.5 >sigma 1 260 LYS 7 34 36 19 52.8 0.6 . 1 261 LEU 7 35 47 16 34.0 -0.3 . 1 262 VAL 5 40 44 23 52.3 0.6 . 1 263 PHE 7 22 38 16 42.1 0.1 . 1 264 PRO 5 9 16 5 31.3 -0.4 . 1 265 SER 4 8 7 2 28.6 -0.5 . 1 266 ASP 4 6 4 3 75.0 1.7 >sigma stop_ save_
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