NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
628303 | 5mnw | 34077 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5mnw save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 195 _NOE_completeness_stats.Total_atom_count 3211 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1088 _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 36.9 _NOE_completeness_stats.Constraint_unexpanded_count 2591 _NOE_completeness_stats.Constraint_count 2752 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2366 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 87 _NOE_completeness_stats.Constraint_intraresidue_count 703 _NOE_completeness_stats.Constraint_surplus_count 94 _NOE_completeness_stats.Constraint_observed_count 1868 _NOE_completeness_stats.Constraint_expected_count 2306 _NOE_completeness_stats.Constraint_matched_count 850 _NOE_completeness_stats.Constraint_unmatched_count 1018 _NOE_completeness_stats.Constraint_exp_nonobs_count 1456 _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 726 873 453 51.9 1.0 . medium-range 576 568 185 32.6 -0.2 . long-range 566 865 212 24.5 -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 5 1 0 0 0 0 0 1 0 0 . 0 20.0 20.0 shell 2.00 2.50 144 96 0 0 6 25 30 23 8 4 . 0 66.7 65.1 shell 2.50 3.00 412 214 0 2 7 40 70 46 41 7 . 1 51.9 55.4 shell 3.00 3.50 648 221 0 0 8 20 61 66 45 16 . 5 34.1 44.0 shell 3.50 4.00 1097 318 0 0 6 11 79 104 73 36 . 9 29.0 36.9 shell 4.00 4.50 1670 349 0 0 0 13 50 98 106 68 . 14 20.9 30.2 shell 4.50 5.00 2422 284 0 0 0 3 24 76 98 69 . 14 11.7 23.2 shell 5.00 5.50 3225 211 0 0 0 4 9 38 65 61 . 34 6.5 17.6 shell 5.50 6.00 3702 102 0 0 0 1 3 12 39 34 . 13 2.8 13.5 shell 6.00 6.50 4006 50 0 0 0 3 2 9 11 17 . 8 1.2 10.7 shell 6.50 7.00 4357 14 0 0 0 0 0 1 3 8 . 2 0.3 8.6 shell 7.00 7.50 4652 3 0 0 0 0 0 0 1 1 . 1 0.1 7.1 shell 7.50 8.00 5294 2 0 0 0 0 0 0 1 1 . 0 0.0 5.9 shell 8.00 8.50 5749 1 0 0 0 0 0 0 0 1 . 0 0.0 5.0 shell 8.50 9.00 6083 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3 sums . . 43466 1866 0 2 27 120 328 474 491 323 . 101 . . 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 7 25 4 16.0 -1.0 >sigma 1 2 TYR 6 8 19 5 26.3 -0.5 . 1 3 GLY 3 12 18 6 33.3 -0.2 . 1 4 PHE 7 9 29 8 27.6 -0.5 . 1 5 VAL 5 16 34 10 29.4 -0.4 . 1 6 ASN 6 14 30 7 23.3 -0.7 . 1 7 HIS 6 9 23 5 21.7 -0.8 . 1 8 ALA 3 14 25 8 32.0 -0.3 . 1 9 LEU 7 28 43 9 20.9 -0.8 . 1 10 GLU 5 14 28 9 32.1 -0.3 . 1 11 LEU 7 27 38 13 34.2 -0.2 . 1 12 LEU 7 19 55 11 20.0 -0.8 . 1 13 VAL 5 24 56 15 26.8 -0.5 . 1 14 ILE 6 24 46 11 23.9 -0.7 . 1 15 ARG 7 13 20 7 35.0 -0.2 . 1 16 ASN 6 18 18 9 50.0 0.5 . 1 17 TYR 6 34 39 22 56.4 0.8 . 1 18 GLY 3 18 18 8 44.4 0.2 . 1 19 PRO 5 14 22 6 27.3 -0.5 . 1 20 GLU 5 19 16 10 62.5 1.0 >sigma 1 21 VAL 5 40 41 18 43.9 0.2 . 1 22 TRP 10 52 67 19 28.4 -0.5 . 1 23 GLU 5 22 17 12 70.6 1.4 >sigma 1 24 ASP 4 26 21 12 57.1 0.8 . 1 25 ILE 6 35 59 14 23.7 -0.7 . 1 26 LYS 7 31 41 14 34.1 -0.2 . 1 27 LYS 7 26 26 11 42.3 0.2 . 1 28 GLU 5 23 18 11 61.1 1.0 . 1 29 ALA 3 41 28 20 71.4 1.4 >sigma 1 30 GLN 7 22 11 9 81.8 1.9 >sigma 1 31 LEU 7 36 43 17 39.5 0.0 . 1 32 ASP 4 21 22 10 45.5 0.3 . 1 33 GLU 5 12 9 8 88.9 2.2 >sigma 1 34 GLU 5 12 13 9 69.2 1.3 >sigma 1 35 GLY 3 11 7 6 85.7 2.1 >sigma 1 36 GLN 7 10 15 6 40.0 0.1 . 1 37 PHE 7 24 42 10 23.8 -0.7 . 1 38 LEU 7 23 28 11 39.3 0.0 . 1 39 VAL 5 14 23 8 34.8 -0.2 . 1 40 ARG 7 6 15 5 33.3 -0.2 . 1 41 ILE 6 27 30 11 36.7 -0.1 . 1 42 ILE 6 16 16 7 43.8 0.2 . 1 43 TYR 6 23 24 13 54.2 0.7 . 1 44 ASP 4 8 18 7 38.9 0.0 . 1 45 ASP 4 2 14 2 14.3 -1.1 >sigma 1 46 SER 4 12 14 7 50.0 0.5 . 1 47 LYS 7 16 30 10 33.3 -0.2 . 1 48 THR 4 24 31 11 35.5 -0.1 . 1 49 TYR 6 33 26 13 50.0 0.5 . 1 50 ASP 4 24 15 11 73.3 1.5 >sigma 1 51 LEU 7 46 57 25 43.9 0.2 . 1 52 VAL 5 40 43 19 44.2 0.2 . 1 53 ALA 3 27 20 12 60.0 0.9 . 1 54 ALA 3 32 29 15 51.7 0.6 . 1 55 ALA 3 38 38 22 57.9 0.8 . 1 56 SER 4 32 24 14 58.3 0.9 . 1 57 LYS 7 27 20 11 55.0 0.7 . 1 58 VAL 5 38 32 15 46.9 0.4 . 1 59 LEU 7 51 56 26 46.4 0.3 . 1 60 ASN 6 23 10 9 90.0 2.2 >sigma 1 61 LEU 7 39 38 16 42.1 0.1 . 1 62 ASN 6 31 19 15 78.9 1.8 >sigma 1 63 ALA 3 31 22 13 59.1 0.9 . 1 64 GLY 3 17 16 7 43.8 0.2 . 1 65 GLU 5 29 26 11 42.3 0.2 . 1 66 ILE 6 59 55 32 58.2 0.8 . 1 67 LEU 7 35 51 14 27.5 -0.5 . 1 68 GLN 7 9 25 3 12.0 -1.2 >sigma 1 69 MET 6 33 35 16 45.7 0.3 . 1 70 PHE 7 21 60 13 21.7 -0.8 . 1 71 GLY 3 24 26 10 38.5 -0.0 . 1 72 LYS 7 11 25 6 24.0 -0.7 . 1 73 MET 6 21 42 9 21.4 -0.8 . 1 74 PHE 7 12 39 5 12.8 -1.1 >sigma 1 75 PHE 7 14 42 9 21.4 -0.8 . 1 76 VAL 5 11 21 9 42.9 0.2 . 1 77 PHE 7 13 27 9 33.3 -0.2 . 1 78 CYS 4 12 14 8 57.1 0.8 . 1 79 GLN 7 11 14 7 50.0 0.5 . 1 80 GLU 5 9 12 6 50.0 0.5 . 1 81 SER 4 12 9 7 77.8 1.7 >sigma 1 82 GLY 3 11 7 4 57.1 0.8 . 1 83 TYR 6 6 10 2 20.0 -0.8 . 1 84 ASP 4 4 9 0 0.0 -1.7 >sigma 1 85 THR 4 0 12 0 0.0 -1.7 >sigma 1 86 ILE 6 0 14 0 0.0 -1.7 >sigma 1 87 LEU 7 0 10 0 0.0 -1.7 >sigma 1 88 ARG 7 0 11 0 0.0 -1.7 >sigma 1 89 VAL 5 0 16 0 0.0 -1.7 >sigma 1 90 LEU 7 1 35 1 2.9 -1.6 >sigma 1 91 GLY 3 3 10 1 10.0 -1.3 >sigma 1 92 SER 4 12 8 4 50.0 0.5 . 1 93 ASN 6 25 19 7 36.8 -0.1 . 1 94 VAL 5 34 37 16 43.2 0.2 . 1 95 ARG 7 23 16 12 75.0 1.6 >sigma 1 96 GLU 5 29 26 10 38.5 -0.0 . 1 97 PHE 7 10 40 6 15.0 -1.0 >sigma 1 98 LEU 7 24 39 10 25.6 -0.6 . 1 99 GLN 7 19 18 6 33.3 -0.2 . 1 100 ASN 6 11 20 5 25.0 -0.6 . 1 101 LEU 7 12 22 9 40.9 0.1 . 1 102 ASP 4 2 12 1 8.3 -1.3 >sigma 1 103 ALA 3 5 15 2 13.3 -1.1 >sigma 1 104 LEU 7 3 26 3 11.5 -1.2 >sigma 1 105 HIS 6 0 14 0 0.0 -1.7 >sigma 1 106 ASP 4 0 12 0 0.0 -1.7 >sigma 1 107 HIS 6 0 12 0 0.0 -1.7 >sigma 1 108 LEU 7 5 15 1 6.7 -1.4 >sigma 1 109 ALA 3 0 12 0 0.0 -1.7 >sigma 1 110 THR 4 5 11 3 27.3 -0.5 . 1 111 ILE 6 9 22 7 31.8 -0.3 . 1 112 TYR 6 6 15 4 26.7 -0.5 . 1 113 PRO 5 1 7 0 0.0 -1.7 >sigma 1 114 GLY 3 1 6 1 16.7 -1.0 . 1 115 MET 6 8 10 4 40.0 0.1 . 1 116 ARG 7 8 8 5 62.5 1.0 >sigma 1 117 ALA 3 7 8 4 50.0 0.5 . 1 118 PRO 5 3 7 2 28.6 -0.5 . 1 119 SER 4 11 7 1 14.3 -1.1 >sigma 1 120 PHE 7 15 17 2 11.8 -1.2 >sigma 1 121 ARG 7 12 14 5 35.7 -0.1 . 1 122 CYS 4 17 16 8 50.0 0.5 . 1 123 THR 4 22 12 10 83.3 2.0 >sigma 1 124 ASP 4 18 13 8 61.5 1.0 . 1 125 ALA 3 41 16 14 87.5 2.1 >sigma 1 126 GLU 5 12 10 7 70.0 1.4 >sigma 1 127 LYS 7 17 10 7 70.0 1.4 >sigma 1 128 GLY 3 17 7 6 85.7 2.1 >sigma 1 129 LYS 7 11 6 5 83.3 2.0 >sigma 1 130 GLY 3 25 10 8 80.0 1.8 >sigma 1 131 LEU 7 41 32 13 40.6 0.1 . 1 132 ILE 6 50 38 19 50.0 0.5 . 1 133 LEU 7 29 40 9 22.5 -0.7 . 1 134 HIS 6 15 17 6 35.3 -0.2 . 1 135 TYR 6 23 28 5 17.9 -0.9 . 1 136 TYR 6 20 10 5 50.0 0.5 . 1 137 SER 4 13 10 4 40.0 0.1 . 1 138 GLU 5 9 9 5 55.6 0.7 . 1 139 ARG 7 16 23 10 43.5 0.2 . 1 140 GLU 5 17 12 9 75.0 1.6 >sigma 1 141 GLY 3 16 11 7 63.6 1.1 >sigma 1 142 LEU 7 28 36 14 38.9 0.0 . 1 143 GLN 7 24 29 10 34.5 -0.2 . 1 144 ASP 4 24 29 10 34.5 -0.2 . 1 145 ILE 6 34 53 17 32.1 -0.3 . 1 146 VAL 5 30 38 12 31.6 -0.3 . 1 147 ILE 6 38 57 15 26.3 -0.5 . 1 148 GLY 3 18 19 8 42.1 0.1 . 1 149 ILE 6 27 44 11 25.0 -0.6 . 1 150 ILE 6 35 50 14 28.0 -0.5 . 1 151 LYS 7 20 34 10 29.4 -0.4 . 1 152 THR 4 23 33 10 30.3 -0.4 . 1 153 VAL 5 34 44 21 47.7 0.4 . 1 154 ALA 3 42 36 24 66.7 1.2 >sigma 1 155 GLN 7 28 24 8 33.3 -0.2 . 1 156 GLN 7 17 27 7 25.9 -0.6 . 1 157 ILE 6 36 34 16 47.1 0.4 . 1 158 HIS 6 25 14 11 78.6 1.7 >sigma 1 159 GLY 3 21 10 7 70.0 1.4 >sigma 1 160 THR 4 47 20 17 85.0 2.0 >sigma 1 161 GLU 5 17 13 3 23.1 -0.7 . 1 162 ILE 6 54 48 23 47.9 0.4 . 1 163 ASP 4 22 17 9 52.9 0.6 . 1 164 MET 6 21 51 10 19.6 -0.8 . 1 165 LYS 7 32 32 17 53.1 0.6 . 1 166 VAL 5 31 35 13 37.1 -0.1 . 1 167 ILE 6 36 40 19 47.5 0.4 . 1 168 GLN 7 15 16 7 43.8 0.2 . 1 169 GLN 7 17 20 6 30.0 -0.4 . 1 170 ARG 7 25 14 8 57.1 0.8 . 1 171 ASN 6 25 11 9 81.8 1.9 >sigma 1 172 GLU 5 11 9 4 44.4 0.2 . 1 173 GLU 5 17 13 7 53.8 0.7 . 1 174 CYS 4 22 15 11 73.3 1.5 >sigma 1 175 ASP 4 9 8 6 75.0 1.6 >sigma 1 176 HIS 6 22 18 9 50.0 0.5 . 1 177 THR 4 23 28 9 32.1 -0.3 . 1 178 GLN 7 20 30 8 26.7 -0.5 . 1 179 PHE 7 32 63 11 17.5 -0.9 . 1 180 LEU 7 38 45 18 40.0 0.1 . 1 181 ILE 6 35 62 16 25.8 -0.6 . 1 182 GLU 5 16 17 7 41.2 0.1 . 1 183 GLU 5 31 23 13 56.5 0.8 . 1 184 LYS 7 26 10 8 80.0 1.8 >sigma 1 185 GLU 5 6 7 3 42.9 0.2 . 1 186 SER 4 5 6 2 33.3 -0.2 . 1 187 LYS 7 1 7 1 14.3 -1.1 >sigma 1 188 GLU 5 1 10 0 0.0 -1.7 >sigma 1 189 HIS 6 0 8 0 0.0 -1.7 >sigma 1 190 HIS 6 0 7 0 0.0 -1.7 >sigma 1 191 HIS 6 0 7 0 0.0 -1.7 >sigma 1 192 HIS 6 0 7 0 0.0 -1.7 >sigma 1 193 HIS 6 0 8 0 0.0 -1.7 >sigma 1 194 HIS 6 0 4 0 0.0 -1.7 >sigma stop_ save_
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