NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
602867 | 2n53 | 25692 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n53 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 154 _NOE_completeness_stats.Total_atom_count 2230 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 777 _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 43.1 _NOE_completeness_stats.Constraint_unexpanded_count 1463 _NOE_completeness_stats.Constraint_count 1463 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1410 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 12 _NOE_completeness_stats.Constraint_intraresidue_count 432 _NOE_completeness_stats.Constraint_surplus_count 65 _NOE_completeness_stats.Constraint_observed_count 954 _NOE_completeness_stats.Constraint_expected_count 1355 _NOE_completeness_stats.Constraint_matched_count 584 _NOE_completeness_stats.Constraint_unmatched_count 370 _NOE_completeness_stats.Constraint_exp_nonobs_count 771 _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 446 677 335 49.5 0.8 . medium-range 273 389 125 32.1 -0.9 . long-range 235 289 124 42.9 0.1 . 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 7 6 0 0 1 3 2 0 0 0 . 0 85.7 85.7 shell 2.00 2.50 110 79 0 18 19 29 12 1 0 0 . 0 71.8 72.6 shell 2.50 3.00 247 163 0 5 50 64 39 3 2 0 . 0 66.0 68.1 shell 3.00 3.50 356 143 0 0 14 43 72 14 0 0 . 0 40.2 54.3 shell 3.50 4.00 635 193 0 0 0 28 112 47 5 1 . 0 30.4 43.1 shell 4.00 4.50 938 177 0 0 0 0 58 91 23 5 . 0 18.9 33.2 shell 4.50 5.00 1348 112 0 0 0 0 4 43 48 17 . 0 8.3 24.0 shell 5.00 5.50 1720 67 0 0 0 0 0 7 22 38 . 0 3.9 17.5 shell 5.50 6.00 1963 13 0 0 0 0 0 0 8 5 . 0 0.7 13.0 shell 6.00 6.50 2138 1 0 0 0 0 0 0 1 0 . 0 0.0 10.1 shell 6.50 7.00 2283 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1 shell 7.00 7.50 2320 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8 shell 7.50 8.00 2568 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 shell 8.00 8.50 2759 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 8.50 9.00 2821 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3 sums . . 22213 954 0 23 84 167 299 206 109 66 . 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 12 SER 4 1 4 1 25.0 -0.8 . 1 13 GLY 3 4 8 3 37.5 -0.2 . 1 14 LEU 7 4 8 3 37.5 -0.2 . 1 15 VAL 5 1 10 1 10.0 -1.6 >sigma 1 16 PRO 5 1 9 1 11.1 -1.5 >sigma 1 17 ARG 7 3 7 3 42.9 0.1 . 1 18 GLY 3 3 11 3 27.3 -0.7 . 1 19 SER 4 2 9 2 22.2 -1.0 . 1 20 HIS 6 1 11 1 9.1 -1.6 >sigma 1 21 MET 6 0 13 0 0.0 -2.1 >sigma 1 22 SER 4 0 12 0 0.0 -2.1 >sigma 1 23 ASN 6 2 8 1 12.5 -1.5 >sigma 1 24 LYS 7 2 10 1 10.0 -1.6 >sigma 1 25 PRO 5 1 9 1 11.1 -1.5 >sigma 1 26 SER 4 3 6 3 50.0 0.5 . 1 27 LYS 7 2 8 2 25.0 -0.8 . 1 28 PRO 5 1 8 1 12.5 -1.5 >sigma 1 29 LYS 7 4 7 3 42.9 0.1 . 1 30 THR 4 7 12 6 50.0 0.5 . 1 31 ASN 6 7 12 7 58.3 0.9 . 1 32 MET 6 6 14 6 42.9 0.1 . 1 33 LYS 7 3 15 2 13.3 -1.4 >sigma 1 34 HIS 6 5 10 2 20.0 -1.1 >sigma 1 35 VAL 5 9 12 7 58.3 0.9 . 1 36 ALA 3 6 8 6 75.0 1.7 >sigma 1 37 GLY 3 3 6 3 50.0 0.5 . 1 38 ALA 3 3 7 3 42.9 0.1 . 1 39 ALA 3 4 8 4 50.0 0.5 . 1 40 ALA 3 4 8 4 50.0 0.5 . 1 41 ALA 3 4 6 4 66.7 1.3 >sigma 1 42 GLY 3 6 9 4 44.4 0.2 . 1 43 ALA 3 5 8 2 25.0 -0.8 . 1 44 VAL 5 5 13 3 23.1 -0.9 . 1 45 VAL 5 7 19 6 31.6 -0.5 . 1 46 GLY 3 6 10 6 60.0 1.0 . 1 47 GLY 3 2 8 2 25.0 -0.8 . 1 48 LEU 7 4 8 3 37.5 -0.2 . 1 49 GLY 3 9 10 6 60.0 1.0 . 1 50 GLY 3 7 7 4 57.1 0.8 . 1 51 TYR 6 35 36 22 61.1 1.0 >sigma 1 52 MET 6 11 11 7 63.6 1.2 >sigma 1 53 LEU 7 38 41 28 68.3 1.4 >sigma 1 54 GLY 3 13 12 8 66.7 1.3 >sigma 1 55 SER 4 10 10 8 80.0 2.0 >sigma 1 56 VAL 5 18 21 12 57.1 0.8 . 1 57 MET 6 10 10 8 80.0 2.0 >sigma 1 58 SER 4 7 9 6 66.7 1.3 >sigma 1 59 ARG 7 4 10 4 40.0 -0.1 . 1 60 PRO 5 2 11 2 18.2 -1.2 >sigma 1 61 LEU 7 9 12 4 33.3 -0.4 . 1 62 ILE 6 45 49 28 57.1 0.8 . 1 63 HIS 6 11 9 7 77.8 1.9 >sigma 1 64 PHE 7 52 54 28 51.9 0.6 . 1 65 GLY 3 7 8 5 62.5 1.1 >sigma 1 66 ASN 6 19 25 10 40.0 -0.1 . 1 67 ASP 4 12 12 6 50.0 0.5 . 1 68 TYR 6 25 30 12 40.0 -0.1 . 1 69 GLU 5 33 37 22 59.5 0.9 . 1 70 ASP 4 19 20 10 50.0 0.5 . 1 71 ARG 7 13 15 7 46.7 0.3 . 1 72 TYR 6 21 31 10 32.3 -0.5 . 1 73 TYR 6 52 50 26 52.0 0.6 . 1 74 ARG 7 11 14 6 42.9 0.1 . 1 75 GLU 5 11 14 6 42.9 0.1 . 1 76 ASN 6 23 36 12 33.3 -0.4 . 1 77 MET 6 5 14 1 7.1 -1.7 >sigma 1 78 TYR 6 11 19 7 36.8 -0.2 . 1 79 ARG 7 17 35 7 20.0 -1.1 >sigma 1 80 TYR 6 31 32 13 40.6 -0.0 . 1 81 PRO 5 2 16 2 12.5 -1.5 >sigma 1 82 ASN 6 9 18 6 33.3 -0.4 . 1 83 GLN 7 25 28 17 60.7 1.0 >sigma 1 84 VAL 5 27 37 14 37.8 -0.2 . 1 85 TYR 6 50 52 30 57.7 0.9 . 1 86 TYR 6 26 26 14 53.8 0.7 . 1 87 ARG 7 0 16 0 0.0 -2.1 >sigma 1 88 PRO 5 1 9 1 11.1 -1.5 >sigma 1 89 VAL 5 1 8 1 12.5 -1.5 >sigma 1 90 ASP 4 0 8 0 0.0 -2.1 >sigma 1 91 GLN 7 0 7 0 0.0 -2.1 >sigma 1 92 TYR 6 0 9 0 0.0 -2.1 >sigma 1 93 SER 4 0 9 0 0.0 -2.1 >sigma 1 94 ASN 6 6 11 4 36.4 -0.2 . 1 95 GLN 7 17 18 9 50.0 0.5 . 1 96 ASN 6 14 16 9 56.3 0.8 . 1 97 ASN 6 11 19 8 42.1 0.1 . 1 98 PHE 7 0 20 0 0.0 -2.1 >sigma 1 99 VAL 5 24 31 10 32.3 -0.5 . 1 100 HIS 6 11 19 8 42.1 0.1 . 1 101 ASP 4 8 12 7 58.3 0.9 . 1 102 CYS 4 9 18 5 27.8 -0.7 . 1 103 VAL 5 20 24 9 37.5 -0.2 . 1 104 ASN 6 16 19 13 68.4 1.4 >sigma 1 105 ILE 6 31 46 17 37.0 -0.2 . 1 106 THR 4 27 34 9 26.5 -0.7 . 1 107 VAL 5 25 27 13 48.1 0.4 . 1 108 LYS 7 23 36 11 30.6 -0.5 . 1 109 GLN 7 31 34 15 44.1 0.2 . 1 110 HIS 6 16 23 8 34.8 -0.3 . 1 111 THR 4 11 15 6 40.0 -0.1 . 1 112 VAL 5 19 22 11 50.0 0.5 . 1 113 THR 4 8 18 7 38.9 -0.1 . 1 114 THR 4 15 23 13 56.5 0.8 . 1 115 THR 4 8 17 6 35.3 -0.3 . 1 116 THR 4 10 17 8 47.1 0.3 . 1 117 LYS 7 14 26 12 46.2 0.3 . 1 118 GLY 3 10 13 8 61.5 1.1 >sigma 1 119 GLU 5 9 14 8 57.1 0.8 . 1 120 ASN 6 11 15 9 60.0 1.0 . 1 121 PHE 7 30 33 19 57.6 0.9 . 1 122 THR 4 15 16 12 75.0 1.7 >sigma 1 123 GLU 5 9 13 8 61.5 1.1 >sigma 1 124 THR 4 15 20 8 40.0 -0.1 . 1 125 ASP 4 25 33 18 54.5 0.7 . 1 126 ILE 6 32 32 16 50.0 0.5 . 1 127 LYS 7 12 19 9 47.4 0.3 . 1 128 ILE 6 52 55 32 58.2 0.9 . 1 129 MET 6 18 31 13 41.9 0.0 . 1 130 GLU 5 19 23 9 39.1 -0.1 . 1 131 ARG 7 14 34 10 29.4 -0.6 . 1 132 VAL 5 42 49 26 53.1 0.6 . 1 133 VAL 5 24 36 13 36.1 -0.3 . 1 134 GLU 5 13 17 8 47.1 0.3 . 1 135 GLN 7 26 31 16 51.6 0.5 . 1 136 MET 6 23 34 13 38.2 -0.1 . 1 137 CYS 4 27 27 12 44.4 0.2 . 1 138 ILE 6 22 29 12 41.4 0.0 . 1 139 THR 4 20 27 15 55.6 0.7 . 1 140 GLN 7 25 29 12 41.4 0.0 . 1 141 TYR 6 39 31 19 61.3 1.0 >sigma 1 142 GLN 7 18 20 11 55.0 0.7 . 1 143 ARG 7 7 19 5 26.3 -0.8 . 1 144 GLU 5 17 20 11 55.0 0.7 . 1 145 SER 4 18 20 9 45.0 0.2 . 1 146 GLN 7 14 19 10 52.6 0.6 . 1 147 ALA 3 10 15 6 40.0 -0.1 . 1 148 TYR 6 13 20 9 45.0 0.2 . 1 149 TYR 6 17 23 9 39.1 -0.1 . 1 150 GLN 7 10 19 6 31.6 -0.5 . 1 151 ARG 7 6 14 5 35.7 -0.3 . 1 152 GLY 3 4 9 3 33.3 -0.4 . 1 153 ALA 3 3 6 2 33.3 -0.4 . 1 154 SER 4 2 2 2 100.0 3.0 >sigma stop_ save_
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