NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
646877 | 6qwr | 34365 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6qwr save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 219 _NOE_completeness_stats.Total_atom_count 3202 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1112 _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 17.3 _NOE_completeness_stats.Constraint_unexpanded_count 937 _NOE_completeness_stats.Constraint_count 937 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1989 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 224 _NOE_completeness_stats.Constraint_intraresidue_count 112 _NOE_completeness_stats.Constraint_surplus_count 10 _NOE_completeness_stats.Constraint_observed_count 591 _NOE_completeness_stats.Constraint_expected_count 1980 _NOE_completeness_stats.Constraint_matched_count 342 _NOE_completeness_stats.Constraint_unmatched_count 249 _NOE_completeness_stats.Constraint_exp_nonobs_count 1638 _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 266 788 151 19.2 0.6 . medium-range 19 108 4 3.7 -1.0 >sigma long-range 306 1084 187 17.3 0.4 . 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 22 7 0 0 1 5 1 0 0 0 . 0 31.8 31.8 shell 2.00 2.50 258 88 0 1 43 39 4 1 0 0 . 0 34.1 33.9 shell 2.50 3.00 268 52 0 0 6 32 11 3 0 0 . 0 19.4 26.8 shell 3.00 3.50 502 85 0 0 8 37 34 6 0 0 . 0 16.9 22.1 shell 3.50 4.00 930 110 0 0 0 42 56 10 2 0 . 0 11.8 17.3 shell 4.00 4.50 1602 137 0 0 0 4 60 63 7 3 . 0 8.6 13.4 shell 4.50 5.00 2166 78 0 0 0 0 8 48 19 3 . 0 3.6 9.7 shell 5.00 5.50 2707 21 0 0 0 0 1 4 14 2 . 0 0.8 6.8 shell 5.50 6.00 3185 10 0 0 0 0 0 0 3 5 . 2 0.3 5.1 shell 6.00 6.50 3674 1 0 0 0 0 0 0 0 0 . 1 0.0 3.8 shell 6.50 7.00 3952 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1 shell 7.00 7.50 4253 1 0 0 0 0 0 0 0 0 . 1 0.0 2.5 shell 7.50 8.00 4678 1 0 0 0 0 0 0 0 0 . 1 0.0 2.1 shell 8.00 8.50 5198 0 0 0 0 0 0 0 0 0 . 0 0.0 1.8 shell 8.50 9.00 5516 0 0 0 0 0 0 0 0 0 . 0 0.0 1.5 sums . . 38911 591 0 1 58 159 175 135 45 13 . 5 . . 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 MET 6 0 3 0 0.0 -1.1 >sigma 1 2 ASN 6 0 7 0 0.0 -1.1 >sigma 1 3 GLU 5 0 8 0 0.0 -1.1 >sigma 1 4 ASN 6 0 7 0 0.0 -1.1 >sigma 1 5 TYR 6 0 8 0 0.0 -1.1 >sigma 1 6 PRO 5 0 9 0 0.0 -1.1 >sigma 1 7 ALA 3 0 6 0 0.0 -1.1 >sigma 1 8 LYS 7 0 6 0 0.0 -1.1 >sigma 1 9 SER 4 0 8 0 0.0 -1.1 >sigma 1 10 ALA 3 0 7 0 0.0 -1.1 >sigma 1 11 GLY 3 0 6 0 0.0 -1.1 >sigma 1 12 TYR 6 3 9 3 33.3 1.3 >sigma 1 13 ASN 6 7 9 6 66.7 3.6 >sigma 1 14 GLN 7 6 12 3 25.0 0.7 . 1 15 GLY 3 5 11 1 9.1 -0.4 . 1 16 ASP 4 6 19 3 15.8 0.0 . 1 17 TRP 10 3 17 1 5.9 -0.6 . 1 18 VAL 5 3 41 2 4.9 -0.7 . 1 19 ALA 3 5 20 4 20.0 0.3 . 1 20 SER 4 9 21 7 33.3 1.3 >sigma 1 21 PHE 7 3 13 2 15.4 0.0 . 1 22 ASN 6 4 22 3 13.6 -0.1 . 1 23 PHE 7 5 14 1 7.1 -0.6 . 1 24 SER 4 1 18 0 0.0 -1.1 >sigma 1 25 LYS 7 3 18 2 11.1 -0.3 . 1 26 VAL 5 2 20 0 0.0 -1.1 >sigma 1 27 TYR 6 7 18 2 11.1 -0.3 . 1 28 VAL 5 0 26 0 0.0 -1.1 >sigma 1 29 GLY 3 1 12 1 8.3 -0.5 . 1 30 GLU 5 3 15 2 13.3 -0.1 . 1 31 GLU 5 3 17 2 11.8 -0.2 . 1 32 LEU 7 4 41 3 7.3 -0.5 . 1 33 GLY 3 2 12 1 8.3 -0.5 . 1 34 ASP 4 1 7 0 0.0 -1.1 >sigma 1 35 LEU 7 0 10 0 0.0 -1.1 >sigma 1 36 ASN 6 0 9 0 0.0 -1.1 >sigma 1 37 VAL 5 0 8 0 0.0 -1.1 >sigma 1 38 GLY 3 0 8 0 0.0 -1.1 >sigma 1 39 GLY 3 0 5 0 0.0 -1.1 >sigma 1 40 GLY 3 0 4 0 0.0 -1.1 >sigma 1 41 ALA 3 0 5 0 0.0 -1.1 >sigma 1 42 LEU 7 0 8 0 0.0 -1.1 >sigma 1 43 PRO 5 0 10 0 0.0 -1.1 >sigma 1 44 ASN 6 0 6 0 0.0 -1.1 >sigma 1 45 ALA 3 2 24 0 0.0 -1.1 >sigma 1 46 ASP 4 7 14 3 21.4 0.4 . 1 47 VAL 5 10 38 6 15.8 0.0 . 1 48 SER 4 5 22 3 13.6 -0.1 . 1 49 ILE 6 1 19 0 0.0 -1.1 >sigma 1 50 GLY 3 0 8 0 0.0 -1.1 >sigma 1 51 ASN 6 0 6 0 0.0 -1.1 >sigma 1 52 ASP 4 0 8 0 0.0 -1.1 >sigma 1 53 THR 4 0 7 0 0.0 -1.1 >sigma 1 54 THR 4 0 7 0 0.0 -1.1 >sigma 1 55 LEU 7 0 12 0 0.0 -1.1 >sigma 1 56 THR 4 5 23 3 13.0 -0.1 . 1 57 PHE 7 5 19 3 15.8 0.0 . 1 58 ASP 4 5 17 2 11.8 -0.2 . 1 59 ILE 6 9 26 4 15.4 0.0 . 1 60 ALA 3 11 27 5 18.5 0.2 . 1 61 TYR 6 11 22 4 18.2 0.2 . 1 62 PHE 7 9 27 4 14.8 -0.0 . 1 63 VAL 5 6 21 3 14.3 -0.1 . 1 64 SER 4 6 24 2 8.3 -0.5 . 1 65 SER 4 4 7 1 14.3 -0.1 . 1 66 ASN 6 3 13 2 15.4 0.0 . 1 67 ILE 6 7 31 5 16.1 0.1 . 1 68 ALA 3 10 30 9 30.0 1.0 >sigma 1 69 VAL 5 20 33 12 36.4 1.5 >sigma 1 70 ASP 4 17 17 9 52.9 2.6 >sigma 1 71 PHE 7 13 28 7 25.0 0.7 . 1 72 PHE 7 5 31 2 6.5 -0.6 . 1 73 VAL 5 2 17 2 11.8 -0.2 . 1 74 GLY 3 0 19 0 0.0 -1.1 >sigma 1 75 VAL 5 0 8 0 0.0 -1.1 >sigma 1 76 PRO 5 6 24 5 20.8 0.4 . 1 77 ALA 3 0 7 0 0.0 -1.1 >sigma 1 78 ARG 7 7 30 6 20.0 0.3 . 1 79 ALA 3 5 12 3 25.0 0.7 . 1 80 LYS 7 6 27 3 11.1 -0.3 . 1 81 PHE 7 6 19 2 10.5 -0.3 . 1 82 GLN 7 8 39 5 12.8 -0.2 . 1 83 GLY 3 13 28 7 25.0 0.7 . 1 84 GLU 5 15 49 9 18.4 0.2 . 1 85 LYS 7 11 27 8 29.6 1.0 >sigma 1 86 SER 4 7 21 6 28.6 0.9 . 1 87 ILE 6 12 53 5 9.4 -0.4 . 1 88 SER 4 16 33 9 27.3 0.8 . 1 89 SER 4 5 11 3 27.3 0.8 . 1 90 LEU 7 3 18 2 11.1 -0.3 . 1 91 GLY 3 6 12 2 16.7 0.1 . 1 92 ARG 7 7 23 3 13.0 -0.1 . 1 93 VAL 5 29 54 17 31.5 1.1 >sigma 1 94 SER 4 11 22 7 31.8 1.2 >sigma 1 95 GLU 5 8 27 5 18.5 0.2 . 1 96 VAL 5 12 37 10 27.0 0.8 . 1 97 ASP 4 7 18 4 22.2 0.5 . 1 98 TYR 6 5 23 3 13.0 -0.1 . 1 99 GLY 3 1 15 1 6.7 -0.6 . 1 100 PRO 5 3 22 3 13.6 -0.1 . 1 101 ALA 3 6 18 4 22.2 0.5 . 1 102 ILE 6 11 48 7 14.6 -0.0 . 1 103 LEU 7 13 35 6 17.1 0.1 . 1 104 SER 4 9 22 4 18.2 0.2 . 1 105 LEU 7 16 34 9 26.5 0.8 . 1 106 GLN 7 9 18 5 27.8 0.9 . 1 107 TYR 6 7 21 4 19.0 0.3 . 1 108 HIS 6 7 14 4 28.6 0.9 . 1 109 TYR 6 0 7 0 0.0 -1.1 >sigma 1 110 ASP 4 0 5 0 0.0 -1.1 >sigma 1 111 SER 4 0 6 0 0.0 -1.1 >sigma 1 112 PHE 7 0 8 0 0.0 -1.1 >sigma 1 113 GLU 5 0 9 0 0.0 -1.1 >sigma 1 114 ARG 7 0 10 0 0.0 -1.1 >sigma 1 115 LEU 7 0 8 0 0.0 -1.1 >sigma 1 116 TYR 6 0 7 0 0.0 -1.1 >sigma 1 117 PRO 5 8 23 5 21.7 0.5 . 1 118 TYR 6 18 30 8 26.7 0.8 . 1 119 VAL 5 12 20 3 15.0 -0.0 . 1 120 GLY 3 8 16 1 6.3 -0.6 . 1 121 VAL 5 9 31 6 19.4 0.3 . 1 122 GLY 3 4 18 3 16.7 0.1 . 1 123 VAL 5 8 26 4 15.4 0.0 . 1 124 GLY 3 4 23 2 8.7 -0.4 . 1 125 ARG 7 9 28 6 21.4 0.4 . 1 126 VAL 5 2 14 1 7.1 -0.6 . 1 127 LEU 7 1 16 1 6.3 -0.6 . 1 128 PHE 7 0 25 0 0.0 -1.1 >sigma 1 129 PHE 7 3 9 1 11.1 -0.3 . 1 130 ASP 4 3 6 0 0.0 -1.1 >sigma 1 131 LYS 7 5 29 4 13.8 -0.1 . 1 132 THR 4 11 19 9 47.4 2.2 >sigma 1 133 ASP 4 12 18 9 50.0 2.4 >sigma 1 134 GLY 3 10 14 6 42.9 1.9 >sigma 1 135 ALA 3 7 21 5 23.8 0.6 . 1 136 LEU 7 2 17 1 5.9 -0.6 . 1 137 SER 4 6 8 2 25.0 0.7 . 1 138 SER 4 6 6 3 50.0 2.4 >sigma 1 139 PHE 7 9 36 6 16.7 0.1 . 1 140 ASP 4 15 12 6 50.0 2.4 >sigma 1 141 ILE 6 12 24 6 25.0 0.7 . 1 142 LYS 7 5 26 3 11.5 -0.3 . 1 143 ASP 4 7 11 4 36.4 1.5 >sigma 1 144 LYS 7 7 19 3 15.8 0.0 . 1 145 TRP 10 8 21 4 19.0 0.3 . 1 146 ALA 3 3 15 2 13.3 -0.1 . 1 147 PRO 5 1 12 1 8.3 -0.5 . 1 148 ALA 3 9 30 6 20.0 0.3 . 1 149 PHE 7 6 18 4 22.2 0.5 . 1 150 GLN 7 10 26 6 23.1 0.6 . 1 151 VAL 5 17 28 8 28.6 0.9 . 1 152 GLY 3 8 17 4 23.5 0.6 . 1 153 LEU 7 7 25 3 12.0 -0.2 . 1 154 ARG 7 19 55 11 20.0 0.3 . 1 155 TYR 6 11 18 7 38.9 1.7 >sigma 1 156 ASP 4 6 19 4 21.1 0.4 . 1 157 LEU 7 3 15 2 13.3 -0.1 . 1 158 GLY 3 0 8 0 0.0 -1.1 >sigma 1 159 ASN 6 0 7 0 0.0 -1.1 >sigma 1 160 SER 4 0 8 0 0.0 -1.1 >sigma 1 161 TRP 10 0 11 0 0.0 -1.1 >sigma 1 162 MET 6 7 39 6 15.4 0.0 . 1 163 LEU 7 15 26 9 34.6 1.4 >sigma 1 164 ASN 6 22 33 15 45.5 2.1 >sigma 1 165 SER 4 10 13 6 46.2 2.2 >sigma 1 166 ASP 4 9 16 6 37.5 1.6 >sigma 1 167 VAL 5 18 35 10 28.6 0.9 . 1 168 ARG 7 19 60 16 26.7 0.8 . 1 169 TYR 6 6 25 4 16.0 0.1 . 1 170 ILE 6 0 35 0 0.0 -1.1 >sigma 1 171 PRO 5 0 18 0 0.0 -1.1 >sigma 1 172 PHE 7 2 21 2 9.5 -0.4 . 1 173 LYS 7 9 24 7 29.2 1.0 . 1 174 THR 4 6 11 3 27.3 0.8 . 1 175 ASP 4 10 23 4 17.4 0.2 . 1 176 VAL 5 13 32 10 31.3 1.1 >sigma 1 177 THR 4 20 26 9 34.6 1.4 >sigma 1 178 GLY 3 10 18 7 38.9 1.7 >sigma 1 179 THR 4 7 6 2 33.3 1.3 >sigma 1 180 LEU 7 4 7 2 28.6 0.9 . 1 181 GLY 3 1 7 1 14.3 -0.1 . 1 182 PRO 5 2 7 2 28.6 0.9 . 1 183 VAL 5 5 10 5 50.0 2.4 >sigma 1 184 PRO 5 13 14 8 57.1 2.9 >sigma 1 185 VAL 5 8 18 4 22.2 0.5 . 1 186 SER 4 11 11 6 54.5 2.7 >sigma 1 187 THR 4 10 15 8 53.3 2.7 >sigma 1 188 LYS 7 7 16 4 25.0 0.7 . 1 189 ILE 6 7 28 5 17.9 0.2 . 1 190 GLU 5 6 19 3 15.8 0.0 . 1 191 VAL 5 3 28 2 7.1 -0.6 . 1 192 ASP 4 0 17 0 0.0 -1.1 >sigma 1 193 PRO 5 4 33 1 3.0 -0.8 . 1 194 PHE 7 4 29 3 10.3 -0.3 . 1 195 ILE 6 20 47 14 29.8 1.0 >sigma 1 196 LEU 7 3 30 1 3.3 -0.8 . 1 197 SER 4 1 17 0 0.0 -1.1 >sigma 1 198 LEU 7 4 16 2 12.5 -0.2 . 1 199 GLY 3 4 15 2 13.3 -0.1 . 1 200 ALA 3 6 17 4 23.5 0.6 . 1 201 SER 4 9 24 6 25.0 0.7 . 1 202 TYR 6 6 21 3 14.3 -0.1 . 1 203 VAL 5 2 21 0 0.0 -1.1 >sigma 1 204 PHE 7 2 15 1 6.7 -0.6 . 1 205 LYS 7 0 10 0 0.0 -1.1 >sigma 1 206 LEU 7 0 10 0 0.0 -1.1 >sigma 1 207 ALA 3 0 9 0 0.0 -1.1 >sigma 1 208 ALA 3 0 7 0 0.0 -1.1 >sigma 1 209 ALA 3 0 6 0 0.0 -1.1 >sigma 1 210 LEU 7 0 7 0 0.0 -1.1 >sigma 1 211 GLU 5 0 4 0 0.0 -1.1 >sigma stop_ save_
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