NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
638205 | 6gse | 34285 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6gse save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 159 _NOE_completeness_stats.Total_atom_count 2651 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 947 _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 38.3 _NOE_completeness_stats.Constraint_unexpanded_count 2203 _NOE_completeness_stats.Constraint_count 2203 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2133 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 358 _NOE_completeness_stats.Constraint_surplus_count 12 _NOE_completeness_stats.Constraint_observed_count 1833 _NOE_completeness_stats.Constraint_expected_count 2127 _NOE_completeness_stats.Constraint_matched_count 815 _NOE_completeness_stats.Constraint_unmatched_count 1018 _NOE_completeness_stats.Constraint_exp_nonobs_count 1312 _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 613 771 335 43.5 0.7 . medium-range 828 682 277 40.6 0.3 . long-range 392 674 203 30.1 -1.0 >sigma 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 17 13 0 0 2 7 4 0 0 0 . 0 76.5 76.5 shell 2.00 2.50 171 97 0 1 16 30 25 14 8 3 . 0 56.7 58.5 shell 2.50 3.00 377 221 0 1 30 83 60 32 13 2 . 0 58.6 58.6 shell 3.00 3.50 601 216 0 0 5 64 84 43 17 3 . 0 35.9 46.9 shell 3.50 4.00 961 268 0 0 1 32 79 91 51 14 . 0 27.9 38.3 shell 4.00 4.50 1415 368 0 0 0 6 76 154 106 25 . 1 26.0 33.4 shell 4.50 5.00 1971 317 0 0 0 0 10 102 149 55 . 1 16.1 27.2 shell 5.00 5.50 2742 249 0 0 0 0 1 29 116 100 . 3 9.1 21.2 shell 5.50 6.00 3199 73 0 0 0 0 0 0 30 38 . 5 2.3 15.9 shell 6.00 6.50 3330 11 0 0 0 0 0 0 4 4 . 3 0.3 12.4 shell 6.50 7.00 3723 0 0 0 0 0 0 0 0 0 . 0 0.0 9.9 shell 7.00 7.50 3870 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2 shell 7.50 8.00 4227 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9 shell 8.00 8.50 4555 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9 shell 8.50 9.00 4741 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1 sums . . 35900 1833 0 2 54 222 339 465 494 244 . 13 . . 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 SER 4 0 3 0 0.0 -1.9 >sigma 1 2 PRO 5 0 8 0 0.0 -1.9 >sigma 1 3 GLY 3 0 8 0 0.0 -1.9 >sigma 1 4 LEU 7 0 7 0 0.0 -1.9 >sigma 1 5 ASP 4 6 7 2 28.6 -0.5 . 1 6 THR 4 9 6 4 66.7 1.4 >sigma 1 7 GLN 7 9 9 4 44.4 0.3 . 1 8 ILE 6 13 10 6 60.0 1.0 >sigma 1 9 PHE 7 9 8 4 50.0 0.6 . 1 10 GLU 5 0 6 0 0.0 -1.9 >sigma 1 11 ASP 4 2 12 0 0.0 -1.9 >sigma 1 12 PRO 5 0 16 0 0.0 -1.9 >sigma 1 13 ARG 7 14 16 5 31.3 -0.4 . 1 14 GLU 5 15 16 7 43.8 0.3 . 1 15 PHE 7 11 20 6 30.0 -0.4 . 1 16 LEU 7 38 46 15 32.6 -0.3 . 1 17 SER 4 16 14 7 50.0 0.6 . 1 18 HIS 6 10 14 5 35.7 -0.1 . 1 19 LEU 7 40 39 14 35.9 -0.1 . 1 20 GLU 5 34 30 14 46.7 0.4 . 1 21 GLU 5 29 19 12 63.2 1.2 >sigma 1 22 TYR 6 51 27 19 70.4 1.5 >sigma 1 23 LEU 7 74 64 36 56.3 0.9 . 1 24 ARG 7 42 25 18 72.0 1.6 >sigma 1 25 GLN 7 26 15 10 66.7 1.4 >sigma 1 26 VAL 5 35 34 21 61.8 1.1 >sigma 1 27 GLY 3 12 11 7 63.6 1.2 >sigma 1 28 GLY 3 13 16 9 56.3 0.9 . 1 29 SER 4 19 14 8 57.1 0.9 . 1 30 GLU 5 22 17 9 52.9 0.7 . 1 31 GLU 5 20 17 8 47.1 0.4 . 1 32 TYR 6 36 35 19 54.3 0.8 . 1 33 TRP 10 68 67 28 41.8 0.2 . 1 34 LEU 7 64 43 28 65.1 1.3 >sigma 1 35 SER 4 14 12 7 58.3 1.0 . 1 36 GLN 7 27 38 11 28.9 -0.5 . 1 37 ILE 6 75 60 35 58.3 1.0 . 1 38 GLN 7 23 24 14 58.3 1.0 . 1 39 ASN 6 16 15 6 40.0 0.1 . 1 40 HIS 6 22 22 8 36.4 -0.1 . 1 41 MET 6 26 41 9 22.0 -0.8 . 1 42 ASN 6 11 13 5 38.5 -0.0 . 1 43 GLY 3 0 8 0 0.0 -1.9 >sigma 1 44 PRO 5 0 12 0 0.0 -1.9 >sigma 1 45 ALA 3 22 21 8 38.1 -0.0 . 1 46 LYS 7 24 37 11 29.7 -0.4 . 1 47 LYS 7 24 22 9 40.9 0.1 . 1 48 TRP 10 51 44 23 52.3 0.7 . 1 49 TRP 10 74 75 36 48.0 0.5 . 1 50 GLU 5 27 20 10 50.0 0.6 . 1 51 PHE 7 23 14 10 71.4 1.6 >sigma 1 52 LYS 7 47 56 18 32.1 -0.3 . 1 53 GLN 7 34 20 14 70.0 1.5 >sigma 1 54 GLY 3 8 10 5 50.0 0.6 . 1 55 SER 4 14 20 4 20.0 -0.9 . 1 56 VAL 5 70 60 35 58.3 1.0 . 1 57 LYS 7 21 10 9 90.0 2.5 >sigma 1 58 ASN 6 26 26 14 53.8 0.7 . 1 59 TRP 10 51 62 25 40.3 0.1 . 1 60 VAL 5 27 29 10 34.5 -0.2 . 1 61 GLU 5 46 40 24 60.0 1.0 >sigma 1 62 PHE 7 60 69 31 44.9 0.3 . 1 63 LYS 7 42 36 12 33.3 -0.3 . 1 64 LYS 7 40 26 12 46.2 0.4 . 1 65 GLU 5 39 43 18 41.9 0.2 . 1 66 PHE 7 36 42 13 31.0 -0.4 . 1 67 LEU 7 29 29 11 37.9 -0.0 . 1 68 GLN 7 22 15 7 46.7 0.4 . 1 69 TYR 6 32 36 16 44.4 0.3 . 1 70 SER 4 30 19 9 47.4 0.4 . 1 71 GLU 5 15 17 6 35.3 -0.2 . 1 72 GLY 3 10 22 5 22.7 -0.8 . 1 73 THR 4 16 15 9 60.0 1.0 >sigma 1 74 LEU 7 16 11 6 54.5 0.8 . 1 75 SER 4 14 16 6 37.5 -0.0 . 1 76 ARG 7 3 31 2 6.5 -1.5 >sigma 1 77 GLU 5 15 16 6 37.5 -0.0 . 1 78 ALA 3 31 17 12 70.6 1.5 >sigma 1 79 ILE 6 45 44 23 52.3 0.7 . 1 80 GLN 7 18 26 10 38.5 -0.0 . 1 81 ARG 7 20 16 7 43.8 0.3 . 1 82 GLU 5 30 26 15 57.7 0.9 . 1 83 LEU 7 50 72 25 34.7 -0.2 . 1 84 ASP 4 22 17 7 41.2 0.1 . 1 85 LEU 7 21 26 7 26.9 -0.6 . 1 86 PRO 5 4 13 2 15.4 -1.1 >sigma 1 87 GLN 7 21 37 4 10.8 -1.3 >sigma 1 88 LYS 7 8 17 3 17.6 -1.0 >sigma 1 89 GLN 7 0 7 0 0.0 -1.9 >sigma 1 90 GLY 3 0 6 0 0.0 -1.9 >sigma 1 91 GLU 5 6 21 2 9.5 -1.4 >sigma 1 92 PRO 5 0 23 0 0.0 -1.9 >sigma 1 93 LEU 7 27 34 13 38.2 -0.0 . 1 94 ASP 4 22 33 13 39.4 0.0 . 1 95 GLN 7 15 28 3 10.7 -1.3 >sigma 1 96 PHE 7 16 58 5 8.6 -1.4 >sigma 1 97 LEU 7 0 60 0 0.0 -1.9 >sigma 1 98 TRP 10 38 36 13 36.1 -0.1 . 1 99 ARG 7 13 18 5 27.8 -0.5 . 1 100 LYS 7 7 59 2 3.4 -1.7 >sigma 1 101 ARG 7 10 40 3 7.5 -1.5 >sigma 1 102 ASP 4 19 16 6 37.5 -0.0 . 1 103 LEU 7 30 45 13 28.9 -0.5 . 1 104 TYR 6 57 70 30 42.9 0.2 . 1 105 GLN 7 34 30 13 43.3 0.2 . 1 106 THR 4 29 27 16 59.3 1.0 . 1 107 LEU 7 46 54 25 46.3 0.4 . 1 108 TYR 6 35 37 20 54.1 0.7 . 1 109 VAL 5 30 14 9 64.3 1.2 >sigma 1 110 ASP 4 11 10 6 60.0 1.0 >sigma 1 111 ALA 3 38 26 18 69.2 1.5 >sigma 1 112 GLU 5 21 19 10 52.6 0.7 . 1 113 GLU 5 30 31 17 54.8 0.8 . 1 114 GLU 5 24 23 10 43.5 0.2 . 1 115 GLU 5 18 21 7 33.3 -0.3 . 1 116 ILE 6 57 64 30 46.9 0.4 . 1 117 ILE 6 46 68 28 41.2 0.1 . 1 118 GLN 7 25 24 10 41.7 0.2 . 1 119 TYR 6 31 33 16 48.5 0.5 . 1 120 VAL 5 28 59 16 27.1 -0.5 . 1 121 VAL 5 30 44 20 45.5 0.3 . 1 122 GLY 3 11 18 6 33.3 -0.3 . 1 123 THR 4 25 25 10 40.0 0.1 . 1 124 LEU 7 40 50 13 26.0 -0.6 . 1 125 GLN 7 8 22 3 13.6 -1.2 >sigma 1 126 PRO 5 0 16 0 0.0 -1.9 >sigma 1 127 LYS 7 0 19 0 0.0 -1.9 >sigma 1 128 PHE 7 16 24 6 25.0 -0.7 . 1 129 LYS 7 15 25 8 32.0 -0.3 . 1 130 ARG 7 12 17 7 41.2 0.1 . 1 131 PHE 7 16 16 8 50.0 0.6 . 1 132 LEU 7 14 22 7 31.8 -0.3 . 1 133 ARG 7 12 8 5 62.5 1.2 >sigma 1 134 HIS 6 10 12 4 33.3 -0.3 . 1 135 PRO 5 6 6 1 16.7 -1.1 >sigma 1 136 LEU 7 10 32 3 9.4 -1.4 >sigma 1 137 PRO 5 14 50 9 18.0 -1.0 . 1 138 LYS 7 27 25 14 56.0 0.8 . 1 139 THR 4 37 32 20 62.5 1.2 >sigma 1 140 LEU 7 46 64 19 29.7 -0.4 . 1 141 GLU 5 26 16 12 75.0 1.8 >sigma 1 142 GLN 7 33 30 16 53.3 0.7 . 1 143 LEU 7 18 65 8 12.3 -1.3 >sigma 1 144 ILE 6 58 53 24 45.3 0.3 . 1 145 GLN 7 22 17 9 52.9 0.7 . 1 146 ARG 7 20 26 5 19.2 -0.9 . 1 147 GLY 3 24 22 10 45.5 0.3 . 1 148 MET 6 28 24 11 45.8 0.4 . 1 149 GLU 5 16 20 7 35.0 -0.2 . 1 150 VAL 5 26 25 9 36.0 -0.1 . 1 151 GLN 7 14 13 5 38.5 -0.0 . 1 152 ASP 4 3 9 1 11.1 -1.3 >sigma 1 153 GLY 3 3 8 1 12.5 -1.3 >sigma 1 154 LEU 7 4 7 3 42.9 0.2 . 1 155 GLU 5 10 8 4 50.0 0.6 . 1 156 GLN 7 8 8 3 37.5 -0.0 . 1 157 ALA 3 4 8 3 37.5 -0.0 . 1 158 ALA 3 5 7 5 71.4 1.6 >sigma 1 159 GLU 5 3 3 3 100.0 3.0 >sigma stop_ save_
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