NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
402611 | 1wfj | 10073 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1wfj save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 136 _NOE_completeness_stats.Total_atom_count 1991 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 689 _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 65.8 _NOE_completeness_stats.Constraint_unexpanded_count 2864 _NOE_completeness_stats.Constraint_count 2864 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2254 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 6 _NOE_completeness_stats.Constraint_intraresidue_count 433 _NOE_completeness_stats.Constraint_surplus_count 151 _NOE_completeness_stats.Constraint_observed_count 2274 _NOE_completeness_stats.Constraint_expected_count 2120 _NOE_completeness_stats.Constraint_matched_count 1395 _NOE_completeness_stats.Constraint_unmatched_count 879 _NOE_completeness_stats.Constraint_exp_nonobs_count 725 _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 739 532 398 74.8 1.0 . medium-range 336 327 195 59.6 -0.7 . long-range 1199 1261 802 63.6 -0.3 . 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 38 33 0 6 15 8 3 1 0 0 . 0 86.8 86.8 shell 2.00 2.50 300 266 0 41 107 67 36 13 2 0 . 0 88.7 88.5 shell 2.50 3.00 390 295 0 10 55 100 88 36 6 0 . 0 75.6 81.6 shell 3.00 3.50 522 349 0 1 22 79 126 98 23 0 . 0 66.9 75.4 shell 3.50 4.00 870 452 0 0 5 60 176 151 60 0 . 0 52.0 65.8 shell 4.00 4.50 1407 470 0 0 1 2 97 228 142 0 . 0 33.4 52.9 shell 4.50 5.00 1845 320 0 0 0 1 12 133 172 2 . 0 17.3 40.7 shell 5.00 5.50 2039 77 0 0 0 0 3 12 58 4 . 0 3.8 30.5 shell 5.50 6.00 2354 12 0 0 0 0 1 2 5 4 . 0 0.5 23.3 shell 6.00 6.50 2643 0 0 0 0 0 0 0 0 0 . 0 0.0 18.3 shell 6.50 7.00 2975 0 0 0 0 0 0 0 0 0 . 0 0.0 14.8 shell 7.00 7.50 3275 0 0 0 0 0 0 0 0 0 . 0 0.0 12.2 shell 7.50 8.00 3534 0 0 0 0 0 0 0 0 0 . 0 0.0 10.2 shell 8.00 8.50 3698 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8 shell 8.50 9.00 4049 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6 sums . . 29939 2274 0 58 205 317 542 674 468 10 . 0 . . 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 0 2 0 0.0 -3.2 >sigma 1 2 SER 4 0 4 0 0.0 -3.2 >sigma 1 3 SER 4 0 5 0 0.0 -3.2 >sigma 1 4 GLY 3 0 5 0 0.0 -3.2 >sigma 1 5 SER 4 1 6 1 16.7 -2.4 >sigma 1 6 SER 4 3 7 3 42.9 -1.1 >sigma 1 7 GLY 3 7 5 4 80.0 0.7 . 1 8 PRO 5 22 22 15 68.2 0.2 . 1 9 HIS 6 26 17 13 76.5 0.6 . 1 10 GLY 3 26 18 16 88.9 1.2 >sigma 1 11 THR 4 41 28 25 89.3 1.2 >sigma 1 12 LEU 7 77 71 42 59.2 -0.3 . 1 13 GLU 5 46 37 26 70.3 0.3 . 1 14 VAL 5 44 67 32 47.8 -0.8 . 1 15 VAL 5 45 30 23 76.7 0.6 . 1 16 LEU 7 66 70 43 61.4 -0.2 . 1 17 VAL 5 60 44 37 84.1 1.0 . 1 18 SER 4 38 29 26 89.7 1.2 >sigma 1 19 ALA 3 35 33 23 69.7 0.2 . 1 20 LYS 7 32 32 19 59.4 -0.3 . 1 21 GLY 3 26 18 14 77.8 0.6 . 1 22 LEU 7 41 33 19 57.6 -0.4 . 1 23 GLU 5 19 10 8 80.0 0.7 . 1 24 ASP 4 16 10 8 80.0 0.7 . 1 25 ALA 3 25 17 12 70.6 0.3 . 1 26 ASP 4 11 6 4 66.7 0.1 . 1 27 PHE 7 45 56 28 50.0 -0.7 . 1 28 LEU 7 39 53 20 37.7 -1.3 >sigma 1 29 ASN 6 19 17 10 58.8 -0.3 . 1 30 ASN 6 12 7 6 85.7 1.0 >sigma 1 31 MET 6 32 36 15 41.7 -1.2 >sigma 1 32 ASP 4 39 29 24 82.8 0.9 . 1 33 PRO 5 40 51 23 45.1 -1.0 . 1 34 TYR 6 57 56 39 69.6 0.2 . 1 35 VAL 5 51 54 39 72.2 0.4 . 1 36 GLN 7 55 48 37 77.1 0.6 . 1 37 LEU 7 51 71 34 47.9 -0.8 . 1 38 THR 4 38 27 21 77.8 0.6 . 1 39 CYS 4 26 25 17 68.0 0.2 . 1 40 ARG 7 14 20 10 50.0 -0.7 . 1 41 THR 4 6 12 4 33.3 -1.6 >sigma 1 42 GLN 7 19 27 13 48.1 -0.8 . 1 43 ASP 4 24 21 18 85.7 1.0 >sigma 1 44 GLN 7 33 32 22 68.8 0.2 . 1 45 LYS 7 35 30 21 70.0 0.3 . 1 46 SER 4 35 29 22 75.9 0.5 . 1 47 ASN 6 11 9 7 77.8 0.6 . 1 48 VAL 5 38 40 23 57.5 -0.4 . 1 49 ALA 3 37 29 24 82.8 0.9 . 1 50 GLU 5 26 15 11 73.3 0.4 . 1 51 GLY 3 12 6 2 33.3 -1.6 >sigma 1 52 MET 6 25 27 17 63.0 -0.1 . 1 53 GLY 3 13 9 8 88.9 1.2 >sigma 1 54 THR 4 26 19 14 73.7 0.4 . 1 55 THR 4 26 22 14 63.6 -0.1 . 1 56 PRO 5 35 44 26 59.1 -0.3 . 1 57 GLU 5 35 27 24 88.9 1.2 >sigma 1 58 TRP 10 81 71 53 74.6 0.5 . 1 59 ASN 6 30 20 17 85.0 1.0 . 1 60 GLU 5 36 28 20 71.4 0.3 . 1 61 THR 4 32 19 18 94.7 1.5 >sigma 1 62 PHE 7 72 58 50 86.2 1.1 >sigma 1 63 ILE 6 47 34 28 82.4 0.9 . 1 64 PHE 7 80 78 55 70.5 0.3 . 1 65 THR 4 23 13 13 100.0 1.7 >sigma 1 66 VAL 5 48 45 30 66.7 0.1 . 1 67 SER 4 21 15 11 73.3 0.4 . 1 68 GLU 5 10 12 6 50.0 -0.7 . 1 69 GLY 3 7 10 5 50.0 -0.7 . 1 70 THR 4 31 31 22 71.0 0.3 . 1 71 THR 4 28 22 16 72.7 0.4 . 1 72 GLU 5 43 30 23 76.7 0.6 . 1 73 LEU 7 47 79 33 41.8 -1.1 >sigma 1 74 LYS 7 36 29 19 65.5 0.0 . 1 75 ALA 3 37 29 22 75.9 0.5 . 1 76 LYS 7 42 44 28 63.6 -0.1 . 1 77 ILE 6 65 75 43 57.3 -0.4 . 1 78 PHE 7 48 62 31 50.0 -0.7 . 1 79 ASP 4 26 29 17 58.6 -0.3 . 1 80 LYS 7 41 43 29 67.4 0.1 . 1 81 ASP 4 16 13 8 61.5 -0.2 . 1 82 VAL 5 35 33 19 57.6 -0.4 . 1 83 GLY 3 16 12 10 83.3 0.9 . 1 84 THR 4 27 25 19 76.0 0.6 . 1 85 GLU 5 13 9 7 77.8 0.6 . 1 86 ASP 4 17 16 8 50.0 -0.7 . 1 87 ASP 4 11 15 7 46.7 -0.9 . 1 88 ALA 3 31 32 21 65.6 0.0 . 1 89 VAL 5 26 44 19 43.2 -1.1 >sigma 1 90 GLY 3 31 31 19 61.3 -0.2 . 1 91 GLU 5 49 39 27 69.2 0.2 . 1 92 ALA 3 47 33 28 84.8 1.0 . 1 93 THR 4 35 22 19 86.4 1.1 >sigma 1 94 ILE 6 74 65 48 73.8 0.4 . 1 95 PRO 5 31 36 24 66.7 0.1 . 1 96 LEU 7 65 75 43 57.3 -0.4 . 1 97 GLU 5 39 25 19 76.0 0.6 . 1 98 PRO 5 29 39 22 56.4 -0.4 . 1 99 VAL 5 72 72 45 62.5 -0.1 . 1 100 PHE 7 65 69 46 66.7 0.1 . 1 101 VAL 5 33 23 15 65.2 0.0 . 1 102 GLU 5 32 29 18 62.1 -0.1 . 1 103 GLY 3 23 19 13 68.4 0.2 . 1 104 SER 4 23 17 12 70.6 0.3 . 1 105 ILE 6 56 52 38 73.1 0.4 . 1 106 PRO 5 18 14 10 71.4 0.3 . 1 107 PRO 5 28 29 18 62.1 -0.1 . 1 108 THR 4 29 17 14 82.4 0.9 . 1 109 ALA 3 33 23 19 82.6 0.9 . 1 110 TYR 6 59 50 43 86.0 1.0 >sigma 1 111 ASN 6 27 16 12 75.0 0.5 . 1 112 VAL 5 60 54 38 70.4 0.3 . 1 113 VAL 5 58 38 32 84.2 1.0 . 1 114 LYS 7 38 47 23 48.9 -0.8 . 1 115 ASP 4 17 17 7 41.2 -1.2 >sigma 1 116 GLU 5 14 20 9 45.0 -1.0 . 1 117 GLU 5 24 24 16 66.7 0.1 . 1 118 TYR 6 43 35 27 77.1 0.6 . 1 119 LYS 7 30 52 23 44.2 -1.0 >sigma 1 120 GLY 3 34 29 24 82.8 0.9 . 1 121 GLU 5 36 31 19 61.3 -0.2 . 1 122 ILE 6 71 60 43 71.7 0.3 . 1 123 TRP 10 67 46 37 80.4 0.8 . 1 124 VAL 5 61 60 36 60.0 -0.2 . 1 125 ALA 3 39 31 26 83.9 0.9 . 1 126 LEU 7 62 68 34 50.0 -0.7 . 1 127 SER 4 34 26 17 65.4 0.0 . 1 128 PHE 7 86 71 54 76.1 0.6 . 1 129 LYS 7 28 26 20 76.9 0.6 . 1 130 PRO 5 28 24 21 87.5 1.1 >sigma 1 131 SER 4 16 9 6 66.7 0.1 . 1 132 GLY 3 11 6 5 83.3 0.9 . 1 133 PRO 5 6 5 5 100.0 1.7 >sigma 1 134 SER 4 2 5 2 40.0 -1.2 >sigma 1 135 SER 4 1 8 1 12.5 -2.6 >sigma 1 136 GLY 3 0 4 0 0.0 -3.2 >sigma stop_ save_
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