NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
370317 | 1bm6 | 4173 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1bm6 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 179 _NOE_completeness_stats.Total_atom_count 2715 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 925 _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 17.7 _NOE_completeness_stats.Constraint_unexpanded_count 1260 _NOE_completeness_stats.Constraint_count 1260 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3025 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 239 _NOE_completeness_stats.Constraint_intraresidue_count 276 _NOE_completeness_stats.Constraint_surplus_count 2 _NOE_completeness_stats.Constraint_observed_count 743 _NOE_completeness_stats.Constraint_expected_count 3023 _NOE_completeness_stats.Constraint_matched_count 534 _NOE_completeness_stats.Constraint_unmatched_count 209 _NOE_completeness_stats.Constraint_exp_nonobs_count 2489 _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 339 859 316 36.8 1.0 . medium-range 153 558 84 15.1 -0.3 . long-range 251 1606 134 8.3 -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 2.00 138 15 0 1 0 9 0 2 3 0 . 0 10.9 10.9 shell 2.00 2.50 325 84 0 23 0 47 0 10 3 1 . 0 25.8 21.4 shell 2.50 3.00 501 131 1 46 0 71 0 8 5 0 . 0 26.1 23.9 shell 3.00 3.50 760 123 0 7 0 93 0 10 13 0 . 0 16.2 20.5 shell 3.50 4.00 1299 181 0 1 0 132 0 31 17 0 . 0 13.9 17.7 shell 4.00 4.50 1849 73 0 2 0 22 0 7 40 2 . 0 3.9 12.5 shell 4.50 5.00 2433 67 0 0 0 13 0 3 47 3 . 1 2.8 9.2 shell 5.00 5.50 2907 69 0 0 0 2 0 0 67 0 . 0 2.4 7.3 shell 5.50 6.00 3457 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4 shell 6.00 6.50 3917 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 shell 6.50 7.00 4223 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4 shell 7.00 7.50 4847 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8 shell 7.50 8.00 5222 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3 shell 8.00 8.50 5678 0 0 0 0 0 0 0 0 0 . 0 0.0 2.0 shell 8.50 9.00 6146 0 0 0 0 0 0 0 0 0 . 0 0.0 1.7 sums . . 43702 743 1 80 0 389 0 71 195 6 . 1 . . 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 PHE 7 0 4 0 0.0 -1.5 >sigma 1 2 ARG 7 2 12 2 16.7 -0.2 . 1 3 THR 4 5 26 5 19.2 0.0 . 1 4 PHE 7 2 12 2 16.7 -0.2 . 1 5 PRO 5 0 8 0 0.0 -1.5 >sigma 1 6 GLY 3 0 6 0 0.0 -1.5 >sigma 1 7 ILE 6 0 11 0 0.0 -1.5 >sigma 1 8 PRO 5 1 18 1 5.6 -1.1 >sigma 1 9 LYS 7 5 44 4 9.1 -0.8 . 1 10 TRP 10 9 58 5 8.6 -0.8 . 1 11 ARG 7 4 19 3 15.8 -0.2 . 1 12 LYS 7 11 51 9 17.6 -0.1 . 1 13 THR 4 2 17 2 11.8 -0.6 . 1 14 HIS 6 8 19 8 42.1 1.9 >sigma 1 15 LEU 7 11 63 9 14.3 -0.4 . 1 16 THR 4 10 38 9 23.7 0.4 . 1 17 TYR 6 14 70 12 17.1 -0.1 . 1 18 ARG 7 26 66 18 27.3 0.7 . 1 19 ILE 6 13 55 7 12.7 -0.5 . 1 20 VAL 5 14 44 6 13.6 -0.4 . 1 21 ASN 6 12 48 9 18.8 -0.0 . 1 22 TYR 6 6 27 5 18.5 -0.0 . 1 23 THR 4 2 29 2 6.9 -1.0 . 1 24 PRO 5 3 11 2 18.2 -0.1 . 1 25 ASP 4 8 25 8 32.0 1.1 >sigma 1 26 LEU 7 13 73 8 11.0 -0.6 . 1 27 PRO 5 7 19 4 21.1 0.2 . 1 28 LYS 7 9 23 7 30.4 0.9 . 1 29 ASP 4 10 20 8 40.0 1.7 >sigma 1 30 ALA 3 12 38 7 18.4 -0.0 . 1 31 VAL 5 14 67 9 13.4 -0.4 . 1 32 ASP 4 10 27 7 25.9 0.6 . 1 33 SER 4 8 26 5 19.2 0.0 . 1 34 ALA 3 19 49 11 22.4 0.3 . 1 35 VAL 5 19 67 13 19.4 0.0 . 1 36 GLU 5 22 28 15 53.6 2.8 >sigma 1 37 LYS 7 18 47 11 23.4 0.4 . 1 38 ALA 3 23 55 14 25.5 0.5 . 1 39 LEU 7 17 62 12 19.4 0.0 . 1 40 LYS 7 18 34 15 44.1 2.0 >sigma 1 41 VAL 5 18 62 12 19.4 0.0 . 1 42 TRP 10 25 106 17 16.0 -0.2 . 1 43 GLU 5 15 32 10 31.3 1.0 . 1 44 GLU 5 13 27 11 40.7 1.7 >sigma 1 45 VAL 5 15 62 11 17.7 -0.1 . 1 46 THR 4 14 51 10 19.6 0.1 . 1 47 PRO 5 2 26 1 3.8 -1.2 >sigma 1 48 LEU 7 7 45 6 13.3 -0.4 . 1 49 THR 4 7 19 7 36.8 1.4 >sigma 1 50 PHE 7 8 59 8 13.6 -0.4 . 1 51 SER 4 10 15 8 53.3 2.8 >sigma 1 52 ARG 7 7 28 7 25.0 0.5 . 1 53 LEU 7 10 44 9 20.5 0.1 . 1 54 TYR 6 7 22 6 27.3 0.7 . 1 55 GLU 5 8 17 8 47.1 2.3 >sigma 1 56 GLY 3 6 8 6 75.0 4.5 >sigma 1 57 GLU 5 6 17 5 29.4 0.8 . 1 58 ALA 3 14 37 10 27.0 0.7 . 1 59 ASP 4 9 28 7 25.0 0.5 . 1 60 ILE 6 18 84 14 16.7 -0.2 . 1 61 MET 6 9 34 5 14.7 -0.3 . 1 62 ILE 6 23 81 15 18.5 -0.0 . 1 63 SER 4 9 27 7 25.9 0.6 . 1 64 PHE 7 8 33 4 12.1 -0.5 . 1 65 ALA 3 9 21 6 28.6 0.8 . 1 66 VAL 5 13 52 11 21.2 0.2 . 1 67 ARG 7 8 31 6 19.4 0.0 . 1 68 GLU 5 1 12 1 8.3 -0.8 . 1 69 HIS 6 3 27 2 7.4 -0.9 . 1 70 GLY 3 2 7 2 28.6 0.8 . 1 71 ASP 4 2 10 2 20.0 0.1 . 1 72 PHE 7 1 12 1 8.3 -0.8 . 1 73 TYR 6 2 19 1 5.3 -1.1 >sigma 1 74 PRO 5 0 10 0 0.0 -1.5 >sigma 1 75 PHE 7 11 62 8 12.9 -0.5 . 1 76 ASP 4 6 23 5 21.7 0.2 . 1 77 GLY 3 8 28 4 14.3 -0.4 . 1 78 PRO 5 1 11 1 9.1 -0.8 . 1 79 GLY 3 3 6 3 50.0 2.5 >sigma 1 80 ASN 6 3 7 3 42.9 1.9 >sigma 1 81 VAL 5 1 20 1 5.0 -1.1 >sigma 1 82 LEU 7 2 33 1 3.0 -1.3 >sigma 1 83 ALA 3 4 33 4 12.1 -0.5 . 1 84 HIS 6 9 30 3 10.0 -0.7 . 1 85 ALA 3 8 36 7 19.4 0.0 . 1 86 TYR 6 10 36 6 16.7 -0.2 . 1 87 ALA 3 2 27 2 7.4 -0.9 . 1 88 PRO 5 0 11 0 0.0 -1.5 >sigma 1 89 GLY 3 1 9 0 0.0 -1.5 >sigma 1 90 PRO 5 0 11 0 0.0 -1.5 >sigma 1 91 GLY 3 1 12 1 8.3 -0.8 . 1 92 ILE 6 6 35 3 8.6 -0.8 . 1 93 ASN 6 5 21 3 14.3 -0.4 . 1 94 GLY 3 8 27 5 18.5 -0.0 . 1 95 ASP 4 8 30 5 16.7 -0.2 . 1 96 ALA 3 17 34 11 32.4 1.1 >sigma 1 97 HIS 6 9 39 5 12.8 -0.5 . 1 98 PHE 7 10 66 7 10.6 -0.7 . 1 99 ASP 4 9 35 9 25.7 0.6 . 1 100 ASP 4 10 18 7 38.9 1.6 >sigma 1 101 ASP 4 10 25 7 28.0 0.7 . 1 102 GLU 5 6 14 6 42.9 1.9 >sigma 1 103 GLN 7 8 18 7 38.9 1.6 >sigma 1 104 TRP 10 10 75 8 10.7 -0.7 . 1 105 THR 4 15 42 13 31.0 1.0 . 1 106 LYS 7 9 46 8 17.4 -0.1 . 1 107 ASP 4 11 30 6 20.0 0.1 . 1 108 THR 4 6 28 2 7.1 -0.9 . 1 109 THR 4 8 17 5 29.4 0.8 . 1 110 GLY 3 10 21 8 38.1 1.5 >sigma 1 111 THR 4 7 31 6 19.4 0.0 . 1 112 ASN 6 6 46 4 8.7 -0.8 . 1 113 LEU 7 19 86 10 11.6 -0.6 . 1 114 PHE 7 20 87 14 16.1 -0.2 . 1 115 LEU 7 15 88 11 12.5 -0.5 . 1 116 VAL 5 18 63 13 20.6 0.1 . 1 117 ALA 3 17 49 10 20.4 0.1 . 1 118 ALA 3 20 52 13 25.0 0.5 . 1 119 HIS 6 13 42 10 23.8 0.4 . 1 120 GLU 5 14 51 9 17.6 -0.1 . 1 121 ILE 6 20 94 13 13.8 -0.4 . 1 122 GLY 3 13 35 12 34.3 1.2 >sigma 1 123 HIS 6 13 26 9 34.6 1.3 >sigma 1 124 SER 4 10 34 6 17.6 -0.1 . 1 125 LEU 7 12 58 6 10.3 -0.7 . 1 126 GLY 3 7 30 4 13.3 -0.4 . 1 127 LEU 7 16 66 10 15.2 -0.3 . 1 128 PHE 7 6 25 5 20.0 0.1 . 1 129 HIS 6 0 22 0 0.0 -1.5 >sigma 1 130 SER 4 4 31 2 6.5 -1.0 . 1 131 ALA 3 5 16 3 18.8 -0.0 . 1 132 ASN 6 9 49 8 16.3 -0.2 . 1 133 THR 4 6 16 6 37.5 1.5 >sigma 1 134 GLU 5 7 21 6 28.6 0.8 . 1 135 ALA 3 16 46 12 26.1 0.6 . 1 136 LEU 7 17 85 11 12.9 -0.5 . 1 137 MET 6 13 63 11 17.5 -0.1 . 1 138 TYR 6 4 31 3 9.7 -0.7 . 1 139 PRO 5 1 45 1 2.2 -1.3 >sigma 1 140 LEU 7 2 43 1 2.3 -1.3 >sigma 1 141 TYR 6 1 14 1 7.1 -0.9 . 1 142 HIS 6 1 10 1 10.0 -0.7 . 1 143 SER 4 2 16 2 12.5 -0.5 . 1 144 LEU 7 7 43 4 9.3 -0.8 . 1 145 THR 4 3 47 1 2.1 -1.3 >sigma 1 146 ASP 4 0 33 0 0.0 -1.5 >sigma 1 147 LEU 7 8 55 4 7.3 -0.9 . 1 148 THR 4 1 17 1 5.9 -1.0 >sigma 1 149 ARG 7 8 24 6 25.0 0.5 . 1 150 PHE 7 11 52 9 17.3 -0.1 . 1 151 ARG 7 10 18 5 27.8 0.7 . 1 152 LEU 7 13 86 10 11.6 -0.6 . 1 153 SER 4 10 34 6 17.6 -0.1 . 1 154 GLN 7 4 17 3 17.6 -0.1 . 1 155 ASP 4 12 26 7 26.9 0.6 . 1 156 ASP 4 17 49 13 26.5 0.6 . 1 157 ILE 6 8 63 8 12.7 -0.5 . 1 158 ASN 6 15 23 12 52.2 2.7 >sigma 1 159 GLY 3 12 25 9 36.0 1.4 >sigma 1 160 ILE 6 17 91 10 11.0 -0.6 . 1 161 GLN 7 11 36 7 19.4 0.0 . 1 162 SER 4 4 15 3 20.0 0.1 . 1 163 LEU 7 15 70 11 15.7 -0.2 . 1 164 TYR 6 9 63 8 12.7 -0.5 . 1 165 GLY 3 4 16 2 12.5 -0.5 . 1 166 PRO 5 0 10 0 0.0 -1.5 >sigma 1 167 PRO 5 0 10 0 0.0 -1.5 >sigma 1 168 PRO 5 2 10 2 20.0 0.1 . 1 169 ASP 4 3 9 3 33.3 1.2 >sigma 1 170 SER 4 2 10 2 20.0 0.1 . 1 171 PRO 5 2 10 2 20.0 0.1 . 1 172 GLU 5 3 11 3 27.3 0.7 . 1 173 THR 4 0 5 0 0.0 -1.5 >sigma stop_ save_
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