NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
576337 | 2mhs | 19654 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mhs save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 164 _NOE_completeness_stats.Total_atom_count 2651 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 929 _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 62.2 _NOE_completeness_stats.Constraint_unexpanded_count 4385 _NOE_completeness_stats.Constraint_count 4385 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2742 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 126 _NOE_completeness_stats.Constraint_intraresidue_count 950 _NOE_completeness_stats.Constraint_surplus_count 272 _NOE_completeness_stats.Constraint_observed_count 3037 _NOE_completeness_stats.Constraint_expected_count 2526 _NOE_completeness_stats.Constraint_matched_count 1570 _NOE_completeness_stats.Constraint_unmatched_count 1467 _NOE_completeness_stats.Constraint_exp_nonobs_count 956 _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 921 846 540 63.8 0.2 . medium-range 1129 717 478 66.7 0.8 . long-range 987 963 552 57.3 -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 24 20 0 0 4 8 4 1 0 1 . 2 83.3 83.3 shell 2.00 2.50 223 189 0 2 41 65 46 23 8 3 . 1 84.8 84.6 shell 2.50 3.00 531 443 0 0 50 173 116 63 25 11 . 5 83.4 83.8 shell 3.00 3.50 644 408 0 0 4 59 132 104 63 24 . 22 63.4 74.5 shell 3.50 4.00 1104 510 0 0 0 15 104 205 114 45 . 27 46.2 62.2 shell 4.00 4.50 1591 634 0 0 0 0 25 187 201 121 . 100 39.8 53.5 shell 4.50 5.00 2298 457 0 0 0 0 1 26 130 156 . 144 19.9 41.5 shell 5.00 5.50 2760 214 0 0 0 0 0 2 26 56 . 130 7.8 31.3 shell 5.50 6.00 3267 107 0 0 0 0 0 0 3 9 . 95 3.3 24.0 shell 6.00 6.50 3615 40 0 0 0 0 0 0 0 0 . 40 1.1 18.8 shell 6.50 7.00 4022 13 0 0 0 0 0 0 0 0 . 13 0.3 15.1 shell 7.00 7.50 4289 2 0 0 0 0 0 0 0 0 . 2 0.0 12.5 shell 7.50 8.00 4882 0 0 0 0 0 0 0 0 0 . 0 0.0 10.4 shell 8.00 8.50 5284 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8 shell 8.50 9.00 5556 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6 sums . . 40090 3037 0 2 99 320 428 611 570 426 . 581 . . 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 1 0 0.0 -3.4 >sigma 1 2 GLU 5 13 17 7 41.2 -1.0 >sigma 1 3 ASP 4 12 17 9 52.9 -0.4 . 1 4 GLU 5 20 16 12 75.0 0.9 . 1 5 LEU 7 54 47 29 61.7 0.1 . 1 6 TYR 6 68 53 38 71.7 0.7 . 1 7 ARG 7 30 28 19 67.9 0.5 . 1 8 GLN 7 45 45 28 62.2 0.1 . 1 9 SER 4 39 34 25 73.5 0.8 . 1 10 LEU 7 60 52 39 75.0 0.9 . 1 11 GLU 5 28 28 16 57.1 -0.1 . 1 12 ILE 6 78 63 42 66.7 0.4 . 1 13 ILE 6 77 72 40 55.6 -0.2 . 1 14 SER 4 31 26 16 61.5 0.1 . 1 15 ARG 7 36 39 16 41.0 -1.1 >sigma 1 16 TYR 6 68 54 36 66.7 0.4 . 1 17 LEU 7 76 70 43 61.4 0.1 . 1 18 ARG 7 33 27 16 59.3 -0.0 . 1 19 GLU 5 27 29 15 51.7 -0.5 . 1 20 GLN 7 28 31 14 45.2 -0.8 . 1 21 ALA 3 41 31 21 67.7 0.4 . 1 22 THR 4 28 24 18 75.0 0.9 . 1 23 GLY 3 11 11 6 54.5 -0.3 . 1 24 ALA 3 15 11 7 63.6 0.2 . 1 25 LYS 7 13 12 5 41.7 -1.0 >sigma 1 26 ASP 4 14 10 6 60.0 0.0 . 1 27 THR 4 8 10 3 30.0 -1.7 >sigma 1 28 LYS 7 14 16 7 43.8 -0.9 . 1 29 PRO 5 12 8 8 100.0 2.3 >sigma 1 30 MET 6 40 41 25 61.0 0.1 . 1 31 GLY 3 9 10 6 60.0 0.0 . 1 32 ARG 7 12 11 6 54.5 -0.3 . 1 33 SER 4 17 19 13 68.4 0.5 . 1 34 GLY 3 11 9 4 44.4 -0.9 . 1 35 ALA 3 18 13 8 61.5 0.1 . 1 36 THR 4 40 29 23 79.3 1.1 >sigma 1 37 SER 4 34 32 18 56.3 -0.2 . 1 38 ARG 7 31 23 15 65.2 0.3 . 1 39 LYS 7 63 42 30 71.4 0.7 . 1 40 ALA 3 55 31 25 80.6 1.2 >sigma 1 41 LEU 7 75 55 37 67.3 0.4 . 1 42 GLU 5 26 20 11 55.0 -0.3 . 1 43 THR 4 59 45 31 68.9 0.5 . 1 44 LEU 7 94 56 41 73.2 0.8 . 1 45 ARG 7 39 31 15 48.4 -0.6 . 1 46 ARG 7 34 29 17 58.6 -0.1 . 1 47 VAL 5 70 44 36 81.8 1.2 >sigma 1 48 GLY 3 29 28 17 60.7 0.1 . 1 49 ASP 4 19 14 9 64.3 0.3 . 1 50 GLY 3 16 12 8 66.7 0.4 . 1 51 VAL 5 41 38 20 52.6 -0.4 . 1 52 GLN 7 33 45 22 48.9 -0.6 . 1 53 ARG 7 31 16 11 68.8 0.5 . 1 54 ASN 6 32 13 10 76.9 1.0 . 1 55 HIS 6 33 25 15 60.0 0.0 . 1 56 GLU 5 42 28 21 75.0 0.9 . 1 57 THR 4 32 15 12 80.0 1.1 >sigma 1 58 ALA 3 29 14 11 78.6 1.1 >sigma 1 59 PHE 7 46 52 24 46.2 -0.8 . 1 60 GLN 7 43 34 28 82.4 1.3 >sigma 1 61 GLY 3 21 13 8 61.5 0.1 . 1 62 MET 6 40 32 20 62.5 0.2 . 1 63 LEU 7 76 51 35 68.6 0.5 . 1 64 ARG 7 22 16 10 62.5 0.2 . 1 65 LYS 7 18 21 10 47.6 -0.7 . 1 66 LEU 7 49 50 23 46.0 -0.8 . 1 67 ASP 4 14 13 8 61.5 0.1 . 1 68 ILE 6 54 68 36 52.9 -0.4 . 1 69 LYS 7 27 24 11 45.8 -0.8 . 1 70 ASN 6 37 33 17 51.5 -0.5 . 1 71 GLU 5 31 24 16 66.7 0.4 . 1 72 ASP 4 16 21 11 52.4 -0.4 . 1 73 ASP 4 34 28 20 71.4 0.7 . 1 74 VAL 5 71 57 41 71.9 0.7 . 1 75 LYS 7 33 25 20 80.0 1.1 >sigma 1 76 SER 4 25 15 12 80.0 1.1 >sigma 1 77 LEU 7 59 48 30 62.5 0.2 . 1 78 SER 4 27 21 11 52.4 -0.4 . 1 79 ARG 7 33 20 15 75.0 0.9 . 1 80 VAL 5 44 36 23 63.9 0.2 . 1 81 MET 6 84 56 41 73.2 0.8 . 1 82 ILE 6 47 29 21 72.4 0.7 . 1 83 HIS 6 24 19 15 78.9 1.1 >sigma 1 84 VAL 5 48 35 26 74.3 0.8 . 1 85 PHE 7 63 54 31 57.4 -0.1 . 1 86 SER 4 9 9 6 66.7 0.4 . 1 87 ASP 4 9 13 6 46.2 -0.8 . 1 88 GLY 3 5 7 4 57.1 -0.1 . 1 89 VAL 5 12 20 9 45.0 -0.8 . 1 90 THR 4 4 7 3 42.9 -1.0 . 1 91 ASN 6 8 17 6 35.3 -1.4 >sigma 1 92 TRP 10 38 51 20 39.2 -1.2 >sigma 1 93 GLY 3 19 16 10 62.5 0.2 . 1 94 ARG 7 30 28 15 53.6 -0.3 . 1 95 ILE 6 72 57 36 63.2 0.2 . 1 96 VAL 5 73 53 39 73.6 0.8 . 1 97 THR 4 33 27 20 74.1 0.8 . 1 98 LEU 7 74 69 42 60.9 0.1 . 1 99 ILE 6 88 65 46 70.8 0.6 . 1 100 SER 4 33 30 20 66.7 0.4 . 1 101 PHE 7 63 55 30 54.5 -0.3 . 1 102 GLY 3 43 27 20 74.1 0.8 . 1 103 ALA 3 53 34 31 91.2 1.8 >sigma 1 104 PHE 7 57 61 34 55.7 -0.2 . 1 105 VAL 5 76 58 39 67.2 0.4 . 1 106 ALA 3 52 42 29 69.0 0.5 . 1 107 LYS 7 39 37 22 59.5 -0.0 . 1 108 HIS 6 40 30 21 70.0 0.6 . 1 109 LEU 7 81 76 48 63.2 0.2 . 1 110 LYS 7 46 44 28 63.6 0.2 . 1 111 THR 4 22 17 10 58.8 -0.1 . 1 112 ILE 6 45 35 22 62.9 0.2 . 1 113 ASN 6 13 11 6 54.5 -0.3 . 1 114 GLN 7 38 43 23 53.5 -0.4 . 1 115 GLU 5 38 27 17 63.0 0.2 . 1 116 SER 4 8 10 4 40.0 -1.1 >sigma 1 117 SER 4 29 29 14 48.3 -0.6 . 1 118 ILE 6 65 73 43 58.9 -0.0 . 1 119 GLU 5 20 20 10 50.0 -0.5 . 1 120 PRO 5 24 26 16 61.5 0.1 . 1 121 LEU 7 77 72 43 59.7 -0.0 . 1 122 ALA 3 51 36 25 69.4 0.5 . 1 123 GLU 5 33 23 17 73.9 0.8 . 1 124 SER 4 34 26 15 57.7 -0.1 . 1 125 ILE 6 66 64 36 56.3 -0.2 . 1 126 THR 4 62 45 36 80.0 1.1 >sigma 1 127 ASP 4 40 21 19 90.5 1.7 >sigma 1 128 VAL 5 68 49 30 61.2 0.1 . 1 129 LEU 7 84 66 42 63.6 0.2 . 1 130 VAL 5 61 52 34 65.4 0.3 . 1 131 ARG 7 30 20 16 80.0 1.1 >sigma 1 132 THR 4 29 23 14 60.9 0.1 . 1 133 LYS 7 26 33 10 30.3 -1.7 >sigma 1 134 ARG 7 43 30 19 63.3 0.2 . 1 135 ASP 4 27 15 9 60.0 0.0 . 1 136 TRP 10 26 28 11 39.3 -1.2 >sigma 1 137 LEU 7 82 58 32 55.2 -0.3 . 1 138 VAL 5 51 29 18 62.1 0.1 . 1 139 LYS 7 38 30 20 66.7 0.4 . 1 140 GLN 7 42 27 16 59.3 -0.0 . 1 141 ARG 7 38 17 13 76.5 0.9 . 1 142 GLY 3 23 20 8 40.0 -1.1 >sigma 1 143 TRP 10 75 59 37 62.7 0.2 . 1 144 ASP 4 31 19 16 84.2 1.4 >sigma 1 145 GLY 3 28 13 10 76.9 1.0 . 1 146 PHE 7 70 62 42 67.7 0.4 . 1 147 VAL 5 72 56 38 67.9 0.5 . 1 148 GLU 5 26 23 12 52.2 -0.4 . 1 149 PHE 7 21 34 15 44.1 -0.9 . 1 150 PHE 7 53 44 30 68.2 0.5 . 1 151 HIS 6 27 12 8 66.7 0.4 . 1 152 VAL 5 54 37 21 56.8 -0.2 . 1 153 GLU 5 23 21 11 52.4 -0.4 . 1 154 ASP 4 22 18 10 55.6 -0.2 . 1 155 LEU 7 21 14 12 85.7 1.5 >sigma 1 156 GLU 5 19 17 15 88.2 1.6 >sigma 1 157 GLY 3 9 9 8 88.9 1.6 >sigma 1 158 GLY 3 3 5 2 40.0 -1.1 >sigma 1 159 HIS 6 1 6 0 0.0 -3.4 >sigma 1 160 HIS 6 0 8 0 0.0 -3.4 >sigma 1 161 HIS 6 0 7 0 0.0 -3.4 >sigma 1 162 HIS 6 0 6 0 0.0 -3.4 >sigma 1 163 HIS 6 0 6 0 0.0 -3.4 >sigma 1 164 HIS 6 0 3 0 0.0 -3.4 >sigma stop_ save_
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