NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
479467 | 2rqf | 11073 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rqf save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 228 _NOE_completeness_stats.Total_atom_count 3476 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1215 _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 30.9 _NOE_completeness_stats.Constraint_unexpanded_count 3239 _NOE_completeness_stats.Constraint_count 3239 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3865 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 184 _NOE_completeness_stats.Constraint_intraresidue_count 155 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 2900 _NOE_completeness_stats.Constraint_expected_count 3865 _NOE_completeness_stats.Constraint_matched_count 1194 _NOE_completeness_stats.Constraint_unmatched_count 1706 _NOE_completeness_stats.Constraint_exp_nonobs_count 2671 _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 734 1007 365 36.2 1.0 >sigma medium-range 741 858 252 29.4 -0.5 . long-range 1425 2000 577 28.9 -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 87 42 0 0 0 6 5 7 8 9 . 7 48.3 48.3 shell 2.00 2.50 467 206 0 3 53 30 18 25 26 23 . 28 44.1 44.8 shell 2.50 3.00 662 268 0 1 8 32 60 54 38 34 . 41 40.5 42.4 shell 3.00 3.50 1041 314 0 0 9 11 56 60 56 50 . 72 30.2 36.8 shell 3.50 4.00 1608 364 0 0 2 16 54 66 82 56 . 88 22.6 30.9 shell 4.00 4.50 2487 500 0 0 0 11 56 115 127 77 . 114 20.1 26.7 shell 4.50 5.00 3265 434 0 0 0 1 21 83 133 89 . 107 13.3 22.1 shell 5.00 5.50 3885 332 0 0 0 3 4 23 124 78 . 100 8.5 18.2 shell 5.50 6.00 4530 218 0 0 0 0 8 15 35 51 . 109 4.8 14.9 shell 6.00 6.50 4874 127 0 0 0 0 1 5 18 32 . 71 2.6 12.2 shell 6.50 7.00 5377 64 0 0 0 0 0 5 11 14 . 34 1.2 10.1 shell 7.00 7.50 5868 22 0 0 0 0 0 0 4 4 . 14 0.4 8.5 shell 7.50 8.00 6595 5 0 0 0 0 0 0 2 3 . 0 0.1 7.1 shell 8.00 8.50 7075 2 0 0 0 0 0 0 0 0 . 2 0.0 6.1 shell 8.50 9.00 7474 2 0 0 0 0 0 0 0 0 . 2 0.0 5.2 sums . . 55295 2900 0 4 72 110 283 458 664 520 . 789 . . 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 2 9 0 0.0 -2.3 >sigma 1 2 SER 4 0 4 0 0.0 -2.3 >sigma 1 3 ASP 4 3 20 0 0.0 -2.3 >sigma 1 4 GLY 3 7 18 5 27.8 -0.3 . 1 5 ASP 4 9 11 6 54.5 1.6 >sigma 1 6 ALA 3 22 23 11 47.8 1.1 >sigma 1 7 LEU 7 25 51 12 23.5 -0.6 . 1 8 LEU 7 21 49 10 20.4 -0.8 . 1 9 LYS 7 22 35 8 22.9 -0.7 . 1 10 PRO 5 10 15 2 13.3 -1.4 >sigma 1 11 CYS 4 9 17 3 17.6 -1.0 >sigma 1 12 LYS 7 19 36 7 19.4 -0.9 . 1 13 LEU 7 32 40 13 32.5 0.0 . 1 14 GLY 3 6 14 4 28.6 -0.3 . 1 15 ASP 4 18 31 6 19.4 -0.9 . 1 16 MET 6 22 22 9 40.9 0.6 . 1 17 GLN 7 17 16 4 25.0 -0.5 . 1 18 CYS 4 13 25 4 16.0 -1.2 >sigma 1 19 LEU 7 49 49 15 30.6 -0.1 . 1 20 SER 4 14 28 9 32.1 -0.0 . 1 21 SER 4 31 17 6 35.3 0.2 . 1 22 ALA 3 31 27 9 33.3 0.1 . 1 23 THR 4 42 37 17 45.9 1.0 . 1 24 GLU 5 20 26 8 30.8 -0.1 . 1 25 GLN 7 22 49 9 18.4 -1.0 . 1 26 PHE 7 20 62 10 16.1 -1.2 >sigma 1 27 LEU 7 36 52 16 30.8 -0.1 . 1 28 GLU 5 21 39 8 20.5 -0.8 . 1 29 LYS 7 29 75 12 16.0 -1.2 >sigma 1 30 THR 4 26 37 10 27.0 -0.4 . 1 31 SER 4 28 39 17 43.6 0.8 . 1 32 LYS 7 17 21 2 9.5 -1.6 >sigma 1 33 GLY 3 12 24 2 8.3 -1.7 >sigma 1 34 ILE 6 44 43 16 37.2 0.4 . 1 35 PRO 5 5 14 4 28.6 -0.3 . 1 36 GLN 7 16 25 7 28.0 -0.3 . 1 37 TYR 6 41 32 18 56.3 1.7 >sigma 1 38 ASP 4 12 10 5 50.0 1.3 >sigma 1 39 ILE 6 51 55 22 40.0 0.6 . 1 40 TRP 10 26 27 10 37.0 0.3 . 1 41 PRO 5 5 25 3 12.0 -1.4 >sigma 1 42 ILE 6 57 62 25 40.3 0.6 . 1 43 ASP 4 17 36 9 25.0 -0.5 . 1 44 PRO 5 5 22 2 9.1 -1.7 >sigma 1 45 LEU 7 44 52 18 34.6 0.2 . 1 46 VAL 5 19 26 8 30.8 -0.1 . 1 47 VAL 5 31 48 14 29.2 -0.2 . 1 48 THR 4 18 11 6 54.5 1.6 >sigma 1 49 SER 4 20 20 9 45.0 0.9 . 1 50 LEU 7 38 64 16 25.0 -0.5 . 1 51 ASP 4 14 16 5 31.3 -0.1 . 1 52 VAL 5 45 46 19 41.3 0.7 . 1 53 ILE 6 23 25 11 44.0 0.8 . 1 54 ALA 3 35 31 18 58.1 1.9 >sigma 1 55 PRO 5 16 17 8 47.1 1.1 >sigma 1 56 SER 4 7 20 4 20.0 -0.9 . 1 57 ASP 4 11 25 8 32.0 -0.0 . 1 58 ALA 3 16 15 8 53.3 1.5 >sigma 1 59 GLY 3 8 24 3 12.5 -1.4 >sigma 1 60 ILE 6 43 55 20 36.4 0.3 . 1 61 VAL 5 31 42 19 45.2 0.9 . 1 62 ILE 6 73 61 30 49.2 1.2 >sigma 1 63 ARG 7 31 50 14 28.0 -0.3 . 1 64 PHE 7 53 68 22 32.4 0.0 . 1 65 LYS 7 37 47 12 25.5 -0.5 . 1 66 ASN 6 23 20 9 45.0 0.9 . 1 67 LEU 7 40 70 17 24.3 -0.6 . 1 68 ASN 6 22 35 10 28.6 -0.3 . 1 69 ILE 6 55 68 24 35.3 0.2 . 1 70 THR 4 32 26 14 53.8 1.6 >sigma 1 71 GLY 3 12 15 4 26.7 -0.4 . 1 72 LEU 7 36 56 11 19.6 -0.9 . 1 73 LYS 7 30 71 13 18.3 -1.0 . 1 74 ASN 6 10 26 3 11.5 -1.5 >sigma 1 75 GLN 7 25 44 9 20.5 -0.8 . 1 76 GLN 7 26 17 8 47.1 1.1 >sigma 1 77 ILE 6 55 52 25 48.1 1.1 >sigma 1 78 SER 4 20 30 8 26.7 -0.4 . 1 79 ASP 4 23 24 7 29.2 -0.2 . 1 80 PHE 7 24 53 12 22.6 -0.7 . 1 81 GLN 7 22 29 10 34.5 0.2 . 1 82 MET 6 26 35 10 28.6 -0.3 . 1 83 ASP 4 20 22 6 27.3 -0.4 . 1 84 THR 4 30 21 11 52.4 1.4 >sigma 1 85 LYS 7 22 24 9 37.5 0.4 . 1 86 ALA 3 22 20 7 35.0 0.2 . 1 87 LYS 7 23 37 9 24.3 -0.6 . 1 88 THR 4 29 20 10 50.0 1.3 >sigma 1 89 VAL 5 30 41 10 24.4 -0.6 . 1 90 LEU 7 18 46 5 10.9 -1.5 >sigma 1 91 LEU 7 39 49 11 22.4 -0.7 . 1 92 LYS 7 27 59 15 25.4 -0.5 . 1 93 THR 4 42 27 15 55.6 1.7 >sigma 1 94 LYS 7 43 52 19 36.5 0.3 . 1 95 ALA 3 37 27 14 51.9 1.4 >sigma 1 96 ASP 4 15 8 6 75.0 3.1 >sigma 1 97 LEU 7 43 51 15 29.4 -0.2 . 1 98 HIS 6 22 18 10 55.6 1.7 >sigma 1 99 ILE 6 53 68 27 39.7 0.5 . 1 100 VAL 5 38 36 17 47.2 1.1 >sigma 1 101 GLY 3 19 21 9 42.9 0.8 . 1 102 ASP 4 17 21 5 23.8 -0.6 . 1 103 ILE 6 58 73 28 38.4 0.4 . 1 104 VAL 5 23 50 13 26.0 -0.4 . 1 105 ILE 6 49 62 22 35.5 0.2 . 1 106 GLU 5 23 35 9 25.7 -0.5 . 1 107 LEU 7 39 62 16 25.8 -0.5 . 1 108 THR 4 23 23 11 47.8 1.1 >sigma 1 109 GLU 5 12 23 9 39.1 0.5 . 1 110 GLN 7 14 42 7 16.7 -1.1 >sigma 1 111 SER 4 14 12 7 58.3 1.9 >sigma 1 112 LYS 7 27 49 11 22.4 -0.7 . 1 113 SER 4 14 18 4 22.2 -0.7 . 1 114 PHE 7 39 39 17 43.6 0.8 . 1 115 THR 4 23 19 11 57.9 1.8 >sigma 1 116 GLY 3 13 21 7 33.3 0.1 . 1 117 LEU 7 36 37 13 35.1 0.2 . 1 118 TYR 6 45 64 26 40.6 0.6 . 1 119 THR 4 27 28 13 46.4 1.0 >sigma 1 120 ALA 3 34 29 15 51.7 1.4 >sigma 1 121 ASP 4 23 14 7 50.0 1.3 >sigma 1 122 THR 4 39 25 13 52.0 1.4 >sigma 1 123 ASN 6 24 32 11 34.4 0.2 . 1 124 VAL 5 57 48 21 43.8 0.8 . 1 125 ILE 6 54 57 24 42.1 0.7 . 1 126 GLY 3 14 16 5 31.3 -0.1 . 1 127 ALA 3 32 33 10 30.3 -0.1 . 1 128 VAL 5 34 44 19 43.2 0.8 . 1 129 ARG 7 16 33 5 15.2 -1.2 >sigma 1 130 TYR 6 27 45 12 26.7 -0.4 . 1 131 GLY 3 7 21 2 9.5 -1.6 >sigma 1 132 TYR 6 28 49 12 24.5 -0.6 . 1 133 ASN 6 20 44 6 13.6 -1.3 >sigma 1 134 LEU 7 32 50 14 28.0 -0.3 . 1 135 LYS 7 25 24 9 37.5 0.4 . 1 136 ASN 6 15 23 7 30.4 -0.1 . 1 137 ASP 4 16 27 6 22.2 -0.7 . 1 138 ASP 4 3 7 0 0.0 -2.3 >sigma 1 139 ASN 6 9 18 3 16.7 -1.1 >sigma 1 140 GLY 3 6 14 3 21.4 -0.8 . 1 141 VAL 5 28 29 10 34.5 0.2 . 1 142 GLN 7 21 36 10 27.8 -0.3 . 1 143 HIS 6 27 27 9 33.3 0.1 . 1 144 PHE 7 40 52 14 26.9 -0.4 . 1 145 GLU 5 16 30 5 16.7 -1.1 >sigma 1 146 VAL 5 29 25 10 40.0 0.6 . 1 147 GLN 7 12 41 7 17.1 -1.1 >sigma 1 148 PRO 5 2 10 1 10.0 -1.6 >sigma 1 149 GLU 5 19 33 8 24.2 -0.6 . 1 150 THR 4 13 17 8 47.1 1.1 >sigma 1 151 PHE 7 21 25 11 44.0 0.8 . 1 152 THR 4 23 15 11 73.3 2.9 >sigma 1 153 CYS 4 11 12 5 41.7 0.7 . 1 154 GLU 5 16 31 4 12.9 -1.4 >sigma 1 155 SER 4 22 25 9 36.0 0.3 . 1 156 ILE 6 43 47 19 40.4 0.6 . 1 157 GLY 3 6 10 2 20.0 -0.9 . 1 158 GLU 5 6 9 1 11.1 -1.5 >sigma 1 159 PRO 5 17 34 5 14.7 -1.3 >sigma 1 160 LYS 7 26 13 5 38.5 0.4 . 1 161 ILE 6 49 50 16 32.0 -0.0 . 1 162 THR 4 22 16 8 50.0 1.3 >sigma 1 163 LEU 7 36 75 18 24.0 -0.6 . 1 164 SER 4 19 30 6 20.0 -0.9 . 1 165 SER 4 3 8 0 0.0 -2.3 >sigma 1 166 ASP 4 7 12 2 16.7 -1.1 >sigma 1 167 LEU 7 27 77 9 11.7 -1.5 >sigma 1 168 SER 4 21 34 9 26.5 -0.4 . 1 169 SER 4 27 16 9 56.3 1.7 >sigma 1 170 ALA 3 33 20 12 60.0 2.0 >sigma 1 171 LEU 7 38 68 14 20.6 -0.8 . 1 172 GLU 5 35 58 13 22.4 -0.7 . 1 173 LYS 7 23 20 9 45.0 0.9 . 1 174 ASP 4 13 16 4 25.0 -0.5 . 1 175 SER 4 16 20 6 30.0 -0.2 . 1 176 GLY 3 12 15 5 33.3 0.1 . 1 177 ASN 6 18 45 12 26.7 -0.4 . 1 178 ASN 6 10 19 5 26.3 -0.4 . 1 179 SER 4 14 17 6 35.3 0.2 . 1 180 LEU 7 35 81 18 22.2 -0.7 . 1 181 GLU 5 11 29 7 24.1 -0.6 . 1 182 PRO 5 11 22 5 22.7 -0.7 . 1 183 ASP 4 10 30 9 30.0 -0.2 . 1 184 MET 6 23 54 12 22.2 -0.7 . 1 185 GLU 5 17 35 10 28.6 -0.3 . 1 186 PRO 5 12 45 8 17.8 -1.0 >sigma 1 187 LEU 7 29 82 10 12.2 -1.4 >sigma 1 188 LYS 7 33 57 15 26.3 -0.4 . 1 189 THR 4 38 33 17 51.5 1.4 >sigma 1 190 LEU 7 37 70 18 25.7 -0.5 . 1 191 ARG 7 28 71 14 19.7 -0.9 . 1 192 GLN 7 42 38 13 34.2 0.1 . 1 193 ALA 3 27 26 12 46.2 1.0 . 1 194 ALA 3 31 39 11 28.2 -0.3 . 1 195 ILE 6 64 56 24 42.9 0.8 . 1 196 CYS 4 25 16 9 56.3 1.7 >sigma 1 197 LYS 7 33 49 11 22.4 -0.7 . 1 198 ILE 6 50 65 19 29.2 -0.2 . 1 199 ALA 3 26 25 13 52.0 1.4 >sigma 1 200 GLU 5 25 29 9 31.0 -0.1 . 1 201 ALA 3 28 24 11 45.8 1.0 . 1 202 CYS 4 21 23 7 30.4 -0.1 . 1 203 TYR 6 24 37 7 18.9 -1.0 . 1 204 ILE 6 28 24 13 54.2 1.6 >sigma 1 205 SER 4 19 25 7 28.0 -0.3 . 1 206 VAL 5 35 45 13 28.9 -0.2 . 1 207 VAL 5 33 41 14 34.1 0.1 . 1 208 HIS 6 25 27 14 51.9 1.4 >sigma 1 209 ASN 6 27 38 11 28.9 -0.2 . 1 210 ILE 6 37 38 13 34.2 0.1 . 1 211 ARG 7 31 39 14 35.9 0.3 . 1 212 ALA 3 32 22 8 36.4 0.3 . 1 213 SER 4 21 28 10 35.7 0.3 . 1 214 ALA 3 38 34 17 50.0 1.3 >sigma 1 215 LYS 7 34 25 14 56.0 1.7 >sigma 1 216 ILE 6 40 33 19 57.6 1.8 >sigma 1 217 LEU 7 39 42 13 31.0 -0.1 . 1 218 PRO 5 18 26 8 30.8 -0.1 . 1 219 ALA 3 31 33 17 51.5 1.4 >sigma 1 220 SER 4 15 13 8 61.5 2.1 >sigma 1 221 SER 4 16 26 6 23.1 -0.7 . 1 222 PHE 7 34 53 15 28.3 -0.3 . 1 223 PHE 7 35 52 13 25.0 -0.5 . 1 224 GLU 5 22 20 8 40.0 0.6 . 1 225 ASN 6 33 25 10 40.0 0.6 . 1 226 LEU 7 34 53 13 24.5 -0.5 . 1 227 ASN 6 11 14 5 35.7 0.3 . stop_ save_
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