NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
577034 | 2mox | 19955 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mox save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 143 _NOE_completeness_stats.Total_atom_count 2359 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 826 _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 36.8 _NOE_completeness_stats.Constraint_unexpanded_count 1410 _NOE_completeness_stats.Constraint_count 1423 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1620 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 61 _NOE_completeness_stats.Constraint_intraresidue_count 358 _NOE_completeness_stats.Constraint_surplus_count 1 _NOE_completeness_stats.Constraint_observed_count 1003 _NOE_completeness_stats.Constraint_expected_count 1619 _NOE_completeness_stats.Constraint_matched_count 595 _NOE_completeness_stats.Constraint_unmatched_count 408 _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 408 588 275 46.8 1.0 . medium-range 104 207 52 25.1 -0.8 . long-range 491 824 268 32.5 -0.2 . 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 2 2 0 0 2 0 0 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 182 125 10 71 29 6 3 1 4 0 . 1 68.7 69.0 shell 2.50 3.00 254 137 1 23 46 23 22 6 13 3 . 0 53.9 60.3 shell 3.00 3.50 449 155 0 1 27 50 41 12 21 2 . 1 34.5 47.2 shell 3.50 4.00 732 176 0 0 0 39 49 43 37 6 . 2 24.0 36.8 shell 4.00 4.50 1204 176 0 0 0 3 27 69 46 17 . 14 14.6 27.3 shell 4.50 5.00 1609 134 0 0 0 0 8 29 63 19 . 15 8.3 20.4 shell 5.00 5.50 2045 56 0 0 0 0 0 2 23 11 . 20 2.7 14.8 shell 5.50 6.00 2385 26 0 0 0 0 0 0 1 7 . 18 1.1 11.1 shell 6.00 6.50 2637 13 0 0 0 0 0 0 0 0 . 13 0.5 8.7 shell 6.50 7.00 2807 3 0 0 0 0 0 0 0 0 . 3 0.1 7.0 shell 7.00 7.50 3032 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 shell 7.50 8.00 3332 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 8.00 8.50 3543 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1 shell 8.50 9.00 3683 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6 sums . . 27896 1003 11 95 104 121 150 162 208 65 . 87 . . 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 GLN 7 0 4 0 0.0 -2.3 >sigma 1 2 HIS 6 0 8 0 0.0 -2.3 >sigma 1 3 MET 6 0 9 0 0.0 -2.3 >sigma 1 4 SER 4 0 9 0 0.0 -2.3 >sigma 1 5 GLY 3 2 7 2 28.6 -0.6 . 1 6 SER 4 5 7 4 57.1 1.1 >sigma 1 7 GLU 5 3 8 3 37.5 -0.1 . 1 8 MET 6 5 15 3 20.0 -1.1 >sigma 1 9 ARG 7 11 17 5 29.4 -0.5 . 1 10 PRO 5 11 27 6 22.2 -1.0 . 1 11 ALA 3 29 27 16 59.3 1.2 >sigma 1 12 ARG 7 28 38 15 39.5 0.1 . 1 13 ALA 3 27 31 16 51.6 0.8 . 1 14 LYS 7 23 18 11 61.1 1.3 >sigma 1 15 PHE 7 28 32 13 40.6 0.1 . 1 16 ASP 4 19 20 10 50.0 0.7 . 1 17 PHE 7 19 36 9 25.0 -0.8 . 1 18 LYS 7 10 9 6 66.7 1.7 >sigma 1 19 ALA 3 22 23 13 56.5 1.1 >sigma 1 20 GLN 7 11 12 7 58.3 1.2 >sigma 1 21 THR 4 11 17 8 47.1 0.5 . 1 22 LEU 7 3 9 2 22.2 -1.0 . 1 23 LYS 7 10 19 7 36.8 -0.1 . 1 24 GLU 5 23 41 14 34.1 -0.3 . 1 25 LEU 7 9 32 5 15.6 -1.4 >sigma 1 26 PRO 5 14 19 11 57.9 1.2 >sigma 1 27 LEU 7 22 43 13 30.2 -0.5 . 1 28 GLN 7 17 20 10 50.0 0.7 . 1 29 LYS 7 26 25 16 64.0 1.5 >sigma 1 30 GLY 3 12 13 6 46.2 0.5 . 1 31 ASP 4 16 20 11 55.0 1.0 . 1 32 ILE 6 20 27 14 51.9 0.8 . 1 33 VAL 5 30 45 18 40.0 0.1 . 1 34 TYR 6 18 27 10 37.0 -0.1 . 1 35 ILE 6 29 42 19 45.2 0.4 . 1 36 TYR 6 22 21 12 57.1 1.1 >sigma 1 37 LYS 7 19 22 12 54.5 1.0 . 1 38 GLN 7 12 19 7 36.8 -0.1 . 1 39 ILE 6 18 46 14 30.4 -0.5 . 1 40 ASP 4 17 25 11 44.0 0.3 . 1 41 GLN 7 9 12 5 41.7 0.2 . 1 42 ASN 6 10 11 7 63.6 1.5 >sigma 1 43 TRP 10 16 26 10 38.5 -0.0 . 1 44 TYR 6 23 41 14 34.1 -0.3 . 1 45 GLU 5 23 40 17 42.5 0.2 . 1 46 GLY 3 26 24 13 54.2 0.9 . 1 47 GLU 5 18 25 12 48.0 0.6 . 1 48 HIS 6 19 22 12 54.5 1.0 . 1 49 HIS 6 8 7 3 42.9 0.3 . 1 50 GLY 3 12 9 7 77.8 2.3 >sigma 1 51 ARG 7 15 19 8 42.1 0.2 . 1 52 VAL 5 17 20 10 50.0 0.7 . 1 53 GLY 3 13 21 9 42.9 0.3 . 1 54 ILE 6 26 44 17 38.6 0.0 . 1 55 PHE 7 14 37 9 24.3 -0.8 . 1 56 PRO 5 5 26 4 15.4 -1.4 >sigma 1 57 ARG 7 18 27 10 37.0 -0.1 . 1 58 THR 4 8 14 6 42.9 0.3 . 1 59 TYR 6 21 32 12 37.5 -0.1 . 1 60 ILE 6 31 50 21 42.0 0.2 . 1 61 GLU 5 18 25 10 40.0 0.1 . 1 62 LEU 7 14 18 8 44.4 0.4 . 1 63 LEU 7 13 17 5 29.4 -0.5 . 1 64 PRO 5 0 26 0 0.0 -2.3 >sigma 1 65 PRO 5 2 7 2 28.6 -0.6 . 1 66 ALA 3 3 6 3 50.0 0.7 . 1 67 GLU 5 3 8 3 37.5 -0.1 . 1 68 LYS 7 3 10 3 30.0 -0.5 . 1 69 ALA 3 3 9 3 33.3 -0.3 . 1 70 GLN 7 3 8 3 37.5 -0.1 . 1 71 PRO 5 3 9 3 33.3 -0.3 . 1 72 LYS 7 2 8 2 25.0 -0.8 . 1 73 LYS 7 2 10 2 20.0 -1.1 >sigma 1 74 LEU 7 6 9 5 55.6 1.0 >sigma 1 75 THR 4 5 8 4 50.0 0.7 . 1 76 PRO 5 4 8 3 37.5 -0.1 . 1 77 VAL 5 8 9 4 44.4 0.4 . 1 78 GLN 7 8 10 4 40.0 0.1 . 1 79 VAL 5 6 10 5 50.0 0.7 . 1 80 LEU 7 7 9 5 55.6 1.0 >sigma 1 81 GLU 5 7 9 5 55.6 1.0 >sigma 1 82 TYR 6 7 15 6 40.0 0.1 . 1 83 GLY 3 12 23 8 34.8 -0.2 . 1 84 GLU 5 24 20 11 55.0 1.0 . 1 85 ALA 3 29 33 17 51.5 0.8 . 1 86 ILE 6 33 32 14 43.8 0.3 . 1 87 ALA 3 23 29 14 48.3 0.6 . 1 88 LYS 7 20 33 12 36.4 -0.1 . 1 89 PHE 7 23 28 13 46.4 0.5 . 1 90 ASN 6 15 18 10 55.6 1.0 >sigma 1 91 PHE 7 20 37 11 29.7 -0.5 . 1 92 ASN 6 15 8 6 75.0 2.2 >sigma 1 93 GLY 3 14 17 8 47.1 0.5 . 1 94 ASP 4 12 11 6 54.5 1.0 . 1 95 THR 4 24 21 13 61.9 1.4 >sigma 1 96 GLN 7 18 10 9 90.0 3.1 >sigma 1 97 VAL 5 22 23 11 47.8 0.6 . 1 98 GLU 5 24 31 12 38.7 0.0 . 1 99 MET 6 13 30 9 30.0 -0.5 . 1 100 SER 4 13 16 9 56.3 1.1 >sigma 1 101 PHE 7 17 49 11 22.4 -1.0 . 1 102 ARG 7 15 17 8 47.1 0.5 . 1 103 LYS 7 24 25 14 56.0 1.0 >sigma 1 104 GLY 3 12 12 7 58.3 1.2 >sigma 1 105 GLU 5 12 23 8 34.8 -0.2 . 1 106 ARG 7 17 19 10 52.6 0.8 . 1 107 ILE 6 22 49 12 24.5 -0.8 . 1 108 THR 4 11 31 8 25.8 -0.8 . 1 109 LEU 7 8 49 7 14.3 -1.4 >sigma 1 110 LEU 7 12 42 8 19.0 -1.2 >sigma 1 111 ARG 7 15 15 7 46.7 0.5 . 1 112 GLN 7 15 22 10 45.5 0.4 . 1 113 VAL 5 20 29 13 44.8 0.4 . 1 114 ASP 4 13 23 11 47.8 0.6 . 1 115 GLU 5 10 12 7 58.3 1.2 >sigma 1 116 ASN 6 12 18 7 38.9 0.0 . 1 117 TRP 10 18 48 11 22.9 -0.9 . 1 118 TYR 6 29 50 14 28.0 -0.6 . 1 119 GLU 5 21 32 13 40.6 0.1 . 1 120 GLY 3 20 27 13 48.1 0.6 . 1 121 ARG 7 24 50 14 28.0 -0.6 . 1 122 ILE 6 23 37 11 29.7 -0.5 . 1 123 PRO 5 3 16 3 18.8 -1.2 >sigma 1 124 GLY 3 5 7 4 57.1 1.1 >sigma 1 125 THR 4 9 12 4 33.3 -0.3 . 1 126 SER 4 7 13 5 38.5 -0.0 . 1 127 ARG 7 16 26 9 34.6 -0.2 . 1 128 GLN 7 17 25 11 44.0 0.3 . 1 129 GLY 3 14 19 6 31.6 -0.4 . 1 130 ILE 6 15 45 12 26.7 -0.7 . 1 131 PHE 7 10 46 6 13.0 -1.5 >sigma 1 132 PRO 5 5 25 4 16.0 -1.3 >sigma 1 133 ILE 6 27 41 14 34.1 -0.3 . 1 134 THR 4 3 17 3 17.6 -1.2 >sigma 1 135 TYR 6 13 29 2 6.9 -1.9 >sigma 1 136 VAL 5 28 45 15 33.3 -0.3 . 1 137 ASP 4 15 20 7 35.0 -0.2 . 1 138 VAL 5 10 22 5 22.7 -0.9 . 1 139 ILE 6 16 28 5 17.9 -1.2 >sigma 1 140 LYS 7 7 21 4 19.0 -1.2 >sigma 1 141 ARG 7 1 10 0 0.0 -2.3 >sigma 1 142 PRO 5 1 23 1 4.3 -2.0 >sigma 1 143 LEU 7 0 5 0 0.0 -2.3 >sigma stop_ save_
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