NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
467559 | 2ksr | 16672 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ksr 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 2277 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 785 _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 36.4 _NOE_completeness_stats.Constraint_unexpanded_count 1435 _NOE_completeness_stats.Constraint_count 1435 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1645 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 502 _NOE_completeness_stats.Constraint_surplus_count 43 _NOE_completeness_stats.Constraint_observed_count 890 _NOE_completeness_stats.Constraint_expected_count 1609 _NOE_completeness_stats.Constraint_matched_count 585 _NOE_completeness_stats.Constraint_unmatched_count 305 _NOE_completeness_stats.Constraint_exp_nonobs_count 1024 _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 488 768 357 46.5 0.8 . medium-range 375 629 213 33.9 0.2 . long-range 27 212 15 7.1 -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 21 16 0 1 6 4 5 0 0 0 . 0 76.2 76.2 shell 2.00 2.50 116 75 0 3 10 31 27 3 1 0 . 0 64.7 66.4 shell 2.50 3.00 298 167 0 2 22 76 54 8 4 1 . 0 56.0 59.3 shell 3.00 3.50 420 148 0 0 8 63 60 12 4 1 . 0 35.2 47.5 shell 3.50 4.00 754 179 0 0 2 41 95 26 11 4 . 0 23.7 36.4 shell 4.00 4.50 1084 171 0 0 1 5 87 56 17 5 . 0 15.8 28.1 shell 4.50 5.00 1562 97 0 0 0 2 4 48 38 5 . 0 6.2 20.0 shell 5.00 5.50 1972 32 0 0 0 0 2 1 23 6 . 0 1.6 14.2 shell 5.50 6.00 2335 4 0 0 0 0 0 0 0 4 . 0 0.2 10.4 shell 6.00 6.50 2436 1 0 0 0 0 0 0 1 0 . 0 0.0 8.1 shell 6.50 7.00 2607 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5 shell 7.00 7.50 2703 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5 shell 7.50 8.00 2914 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6 shell 8.00 8.50 3091 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 shell 8.50 9.00 3269 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 sums . . 25582 890 0 6 49 222 334 154 99 26 . 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 25 ARG 7 2 4 2 50.0 0.8 . 1 26 ARG 7 3 9 3 33.3 -0.2 . 1 27 LYS 7 5 18 3 16.7 -1.2 >sigma 1 28 PRO 5 7 16 4 25.0 -0.7 . 1 29 LEU 7 16 33 10 30.3 -0.3 . 1 30 PHE 7 15 23 10 43.5 0.5 . 1 31 TYR 6 17 29 11 37.9 0.1 . 1 32 THR 4 15 27 10 37.0 0.1 . 1 33 ILE 6 28 40 21 52.5 1.0 . 1 34 ASN 6 17 27 13 48.1 0.7 . 1 35 LEU 7 15 49 8 16.3 -1.2 >sigma 1 36 ILE 6 24 40 16 40.0 0.2 . 1 37 ILE 6 14 36 9 25.0 -0.7 . 1 38 PRO 5 12 28 10 35.7 -0.0 . 1 39 CYS 4 25 22 13 59.1 1.4 >sigma 1 40 VAL 5 16 31 10 32.3 -0.2 . 1 41 LEU 7 12 33 9 27.3 -0.5 . 1 42 ILE 6 21 30 14 46.7 0.6 . 1 43 THR 4 18 24 11 45.8 0.6 . 1 44 SER 4 2 14 2 14.3 -1.3 >sigma 1 45 LEU 7 11 26 6 23.1 -0.8 . 1 46 ALA 3 25 26 16 61.5 1.5 >sigma 1 47 ILE 6 30 41 20 48.8 0.8 . 1 48 LEU 7 11 27 6 22.2 -0.8 . 1 49 VAL 5 21 32 13 40.6 0.3 . 1 50 PHE 7 20 33 10 30.3 -0.3 . 1 51 TYR 6 20 37 14 37.8 0.1 . 1 52 LEU 7 2 20 1 5.0 -1.9 >sigma 1 53 PRO 5 2 9 2 22.2 -0.8 . 1 54 SER 4 3 7 3 42.9 0.4 . 1 55 ASP 4 6 8 4 50.0 0.8 . 1 56 CYS 4 6 8 4 50.0 0.8 . 1 57 GLY 3 3 9 2 22.2 -0.8 . 1 58 GLU 5 7 13 3 23.1 -0.8 . 1 59 LYS 7 5 24 4 16.7 -1.2 >sigma 1 60 MET 6 11 23 7 30.4 -0.3 . 1 61 THR 4 10 19 7 36.8 0.1 . 1 62 LEU 7 10 31 6 19.4 -1.0 . 1 63 CYS 4 14 19 10 52.6 1.0 >sigma 1 64 ILE 6 12 25 9 36.0 0.0 . 1 65 SER 4 3 19 3 15.8 -1.2 >sigma 1 66 VAL 5 9 28 5 17.9 -1.1 >sigma 1 67 LEU 7 2 24 1 4.2 -1.9 >sigma 1 68 LEU 7 17 30 9 30.0 -0.4 . 1 69 ALA 3 26 27 18 66.7 1.8 >sigma 1 70 LEU 7 20 45 13 28.9 -0.4 . 1 71 THR 4 19 21 12 57.1 1.3 >sigma 1 72 VAL 5 25 41 18 43.9 0.5 . 1 73 PHE 7 28 34 13 38.2 0.1 . 1 74 LEU 7 17 30 9 30.0 -0.4 . 1 75 LEU 7 9 21 5 23.8 -0.7 . 1 76 LEU 7 13 31 6 19.4 -1.0 . 1 77 ILE 6 32 50 20 40.0 0.2 . 1 78 SER 4 9 17 6 35.3 -0.0 . 1 79 LYS 7 9 17 5 29.4 -0.4 . 1 80 ILE 6 16 35 12 34.3 -0.1 . 1 81 VAL 5 8 14 7 50.0 0.8 . 1 82 PRO 5 10 30 8 26.7 -0.6 . 1 83 PRO 5 9 17 7 41.2 0.3 . 1 84 THR 4 11 20 9 45.0 0.5 . 1 85 SER 4 7 17 4 23.5 -0.7 . 1 86 LEU 7 9 13 6 46.2 0.6 . 1 87 ASP 4 18 18 10 55.6 1.2 >sigma 1 88 VAL 5 17 18 11 61.1 1.5 >sigma 1 89 PRO 5 16 23 14 60.9 1.5 >sigma 1 90 LEU 7 18 31 15 48.4 0.8 . 1 91 VAL 5 27 38 16 42.1 0.4 . 1 92 GLY 3 19 20 12 60.0 1.4 >sigma 1 93 LYS 7 12 12 7 58.3 1.3 >sigma 1 94 TYR 6 31 42 18 42.9 0.4 . 1 95 LEU 7 36 42 18 42.9 0.4 . 1 96 MET 6 18 13 8 61.5 1.5 >sigma 1 97 PHE 7 23 29 12 41.4 0.3 . 1 98 THR 4 37 33 22 66.7 1.8 >sigma 1 99 MET 6 23 35 16 45.7 0.6 . 1 100 VAL 5 32 28 18 64.3 1.7 >sigma 1 101 LEU 7 42 44 23 52.3 1.0 . 1 102 VAL 5 33 47 24 51.1 0.9 . 1 103 THR 4 23 25 16 64.0 1.7 >sigma 1 104 PHE 7 28 32 13 40.6 0.3 . 1 105 SER 4 12 19 7 36.8 0.1 . 1 106 ILE 6 18 25 10 40.0 0.2 . 1 107 VAL 5 27 24 14 58.3 1.3 >sigma 1 108 THR 4 13 27 11 40.7 0.3 . 1 109 SER 4 13 21 8 38.1 0.1 . 1 110 VAL 5 24 26 15 57.7 1.3 >sigma 1 111 CYS 4 16 23 13 56.5 1.2 >sigma 1 112 VAL 5 18 41 12 29.3 -0.4 . 1 113 LEU 7 24 40 14 35.0 -0.1 . 1 114 ASN 6 15 17 8 47.1 0.7 . 1 115 VAL 5 18 28 10 35.7 -0.0 . 1 116 HIS 6 14 27 10 37.0 0.1 . 1 117 HIS 6 0 10 0 0.0 -2.2 >sigma 1 118 ARG 7 1 16 1 6.3 -1.8 >sigma 1 119 SER 4 1 9 1 11.1 -1.5 >sigma 1 120 PRO 5 2 7 2 28.6 -0.4 . 1 121 THR 4 3 7 3 42.9 0.4 . 1 122 THR 4 2 8 2 25.0 -0.7 . 1 123 HIS 6 0 8 0 0.0 -2.2 >sigma 1 124 THR 4 1 9 1 11.1 -1.5 >sigma 1 125 PRO 5 4 9 4 44.4 0.5 . 1 126 ARG 7 3 9 3 33.3 -0.2 . 1 127 GLY 3 0 8 0 0.0 -2.2 >sigma 1 128 GLY 3 0 6 0 0.0 -2.2 >sigma 1 129 GLY 3 0 6 0 0.0 -2.2 >sigma 1 130 GLY 3 2 22 1 4.5 -1.9 >sigma 1 131 TYR 6 7 12 5 41.7 0.3 . 1 132 VAL 5 10 24 9 37.5 0.1 . 1 133 ALA 3 9 30 7 23.3 -0.8 . 1 134 MET 6 6 22 5 22.7 -0.8 . 1 135 VAL 5 7 25 6 24.0 -0.7 . 1 136 ILE 6 11 26 8 30.8 -0.3 . 1 137 ASP 4 14 23 11 47.8 0.7 . 1 138 ARG 7 8 18 6 33.3 -0.2 . 1 139 LEU 7 6 21 5 23.8 -0.7 . 1 140 PHE 7 8 29 7 24.1 -0.7 . 1 141 LEU 7 8 34 7 20.6 -0.9 . 1 142 TRP 10 5 14 4 28.6 -0.4 . 1 143 ILE 6 8 25 7 28.0 -0.5 . 1 144 PHE 7 11 34 7 20.6 -0.9 . 1 145 VAL 5 10 17 5 29.4 -0.4 . 1 146 PHE 7 8 19 7 36.8 0.1 . 1 147 VAL 5 18 35 12 34.3 -0.1 . 1 148 CYS 4 10 17 7 41.2 0.3 . 1 149 VAL 5 8 23 7 30.4 -0.3 . 1 150 PHE 7 13 18 10 55.6 1.2 >sigma 1 151 GLY 3 4 12 3 25.0 -0.7 . 1 152 THR 4 5 20 4 20.0 -1.0 . 1 153 ILE 6 10 27 8 29.6 -0.4 . 1 154 GLY 3 9 14 6 42.9 0.4 . 1 155 MET 6 6 22 6 27.3 -0.5 . 1 156 PHE 7 8 16 7 43.8 0.5 . 1 157 LEU 7 10 29 5 17.2 -1.1 >sigma 1 158 GLN 7 6 14 4 28.6 -0.4 . 1 159 PRO 5 5 17 5 29.4 -0.4 . 1 160 LEU 7 5 19 4 21.1 -0.9 . 1 161 PHE 7 7 8 6 75.0 2.3 >sigma 1 162 GLN 7 7 10 7 70.0 2.0 >sigma 1 163 ASN 6 6 8 6 75.0 2.3 >sigma 1 164 TYR 6 2 3 2 66.7 1.8 >sigma stop_ save_
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