NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
595611 | 2mv9 | 25251 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mv9 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 150 _NOE_completeness_stats.Total_atom_count 2174 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 761 _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 33.2 _NOE_completeness_stats.Constraint_unexpanded_count 1190 _NOE_completeness_stats.Constraint_count 1190 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1459 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 11 _NOE_completeness_stats.Constraint_intraresidue_count 312 _NOE_completeness_stats.Constraint_surplus_count 60 _NOE_completeness_stats.Constraint_observed_count 807 _NOE_completeness_stats.Constraint_expected_count 1403 _NOE_completeness_stats.Constraint_matched_count 466 _NOE_completeness_stats.Constraint_unmatched_count 341 _NOE_completeness_stats.Constraint_exp_nonobs_count 937 _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 370 645 280 43.4 1.0 . medium-range 236 381 110 28.9 -0.1 . long-range 201 377 76 20.2 -0.8 . 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 11 1 0 0 1 0 0 0 0 0 . 0 9.1 9.1 shell 2.00 2.50 152 80 0 17 22 23 16 2 0 0 . 0 52.6 49.7 shell 2.50 3.00 251 129 0 3 26 61 26 11 1 1 . 0 51.4 50.7 shell 3.00 3.50 355 108 0 0 8 33 42 17 8 0 . 0 30.4 41.4 shell 3.50 4.00 634 148 0 1 4 25 55 47 11 5 . 0 23.3 33.2 shell 4.00 4.50 936 117 0 0 2 3 35 59 11 7 . 0 12.5 24.9 shell 4.50 5.00 1288 93 0 0 2 2 9 29 39 12 . 0 7.2 18.6 shell 5.00 5.50 1579 61 0 0 0 3 4 8 30 16 . 0 3.9 14.2 shell 5.50 6.00 1980 15 0 0 0 2 1 3 7 2 . 0 0.8 10.5 shell 6.00 6.50 2118 9 0 0 2 2 3 0 2 0 . 0 0.4 8.2 shell 6.50 7.00 2335 6 0 0 0 2 3 1 0 0 . 0 0.3 6.6 shell 7.00 7.50 2477 6 0 0 1 2 0 2 0 1 . 0 0.2 5.5 shell 7.50 8.00 2641 8 0 0 1 0 1 1 3 2 . 0 0.3 4.7 shell 8.00 8.50 2755 9 0 0 1 2 2 2 1 1 . 0 0.3 4.0 shell 8.50 9.00 2961 7 0 0 0 1 0 2 4 0 . 0 0.2 3.5 sums . . 22473 797 0 21 70 161 197 184 117 47 . 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 0 4 0 0.0 -1.6 >sigma 1 13 GLY 3 1 7 1 14.3 -1.0 . 1 14 LEU 7 2 7 2 28.6 -0.3 . 1 15 VAL 5 1 9 1 11.1 -1.1 >sigma 1 16 PRO 5 2 10 2 20.0 -0.7 . 1 17 ARG 7 3 7 3 42.9 0.3 . 1 18 GLY 3 1 7 1 14.3 -1.0 . 1 19 SER 4 0 5 0 0.0 -1.6 >sigma 1 20 HIS 6 0 4 0 0.0 -1.6 >sigma 1 21 MET 6 2 6 2 33.3 -0.1 . 1 22 SER 4 4 7 4 57.1 0.9 . 1 23 ASN 6 2 8 2 25.0 -0.5 . 1 24 LYS 7 0 8 0 0.0 -1.6 >sigma 1 25 PRO 5 1 10 1 10.0 -1.2 >sigma 1 26 SER 4 2 6 2 33.3 -0.1 . 1 27 LYS 7 1 8 1 12.5 -1.0 >sigma 1 28 PRO 5 1 8 1 12.5 -1.0 >sigma 1 29 LYS 7 3 7 3 42.9 0.3 . 1 30 THR 4 4 7 4 57.1 0.9 . 1 31 ASN 6 3 7 3 42.9 0.3 . 1 32 MET 6 2 8 2 25.0 -0.5 . 1 33 LYS 7 3 7 3 42.9 0.3 . 1 34 HIS 6 5 6 5 83.3 2.1 >sigma 1 35 VAL 5 6 8 6 75.0 1.7 >sigma 1 36 ALA 3 7 8 6 75.0 1.7 >sigma 1 37 GLY 3 5 6 4 66.7 1.4 >sigma 1 38 ALA 3 3 7 3 42.9 0.3 . 1 39 ALA 3 4 7 4 57.1 0.9 . 1 40 ALA 3 4 6 4 66.7 1.4 >sigma 1 41 ALA 3 5 5 4 80.0 2.0 >sigma 1 42 GLY 3 5 5 4 80.0 2.0 >sigma 1 43 ALA 3 5 5 4 80.0 2.0 >sigma 1 44 VAL 5 5 6 4 66.7 1.4 >sigma 1 45 VAL 5 6 9 6 66.7 1.4 >sigma 1 46 GLY 3 6 8 6 75.0 1.7 >sigma 1 47 GLY 3 3 6 3 50.0 0.6 . 1 48 LEU 7 31 27 18 66.7 1.4 >sigma 1 49 GLY 3 8 9 6 66.7 1.4 >sigma 1 50 GLY 3 7 9 4 44.4 0.4 . 1 51 TYR 6 45 39 23 59.0 1.0 >sigma 1 52 MET 6 14 17 9 52.9 0.8 . 1 53 LEU 7 23 21 15 71.4 1.6 >sigma 1 54 GLY 3 11 13 8 61.5 1.1 >sigma 1 55 SER 4 6 6 4 66.7 1.4 >sigma 1 56 VAL 5 7 8 6 75.0 1.7 >sigma 1 57 MET 6 10 11 8 72.7 1.6 >sigma 1 58 SER 4 8 8 6 75.0 1.7 >sigma 1 59 ARG 7 4 11 3 27.3 -0.4 . 1 60 PRO 5 6 12 5 41.7 0.3 . 1 61 LEU 7 22 45 11 24.4 -0.5 . 1 62 ILE 6 39 63 22 34.9 -0.0 . 1 63 HIS 6 9 7 4 57.1 0.9 . 1 64 PHE 7 50 56 27 48.2 0.6 . 1 65 GLY 3 7 8 5 62.5 1.2 >sigma 1 66 ASN 6 25 30 15 50.0 0.6 . 1 67 ASP 4 13 12 7 58.3 1.0 >sigma 1 68 TYR 6 17 26 12 46.2 0.5 . 1 69 GLU 5 37 43 25 58.1 1.0 . 1 70 ASP 4 20 27 14 51.9 0.7 . 1 71 ARG 7 10 18 6 33.3 -0.1 . 1 72 TYR 6 29 41 19 46.3 0.5 . 1 73 TYR 6 48 49 22 44.9 0.4 . 1 74 ARG 7 17 21 10 47.6 0.5 . 1 75 GLU 5 19 22 12 54.5 0.8 . 1 76 ASN 6 15 36 14 38.9 0.1 . 1 77 MET 6 15 21 9 42.9 0.3 . 1 78 TYR 6 10 16 4 25.0 -0.5 . 1 79 ARG 7 11 25 5 20.0 -0.7 . 1 80 TYR 6 17 30 11 36.7 0.0 . 1 81 PRO 5 3 10 2 20.0 -0.7 . 1 82 ASN 6 7 12 4 33.3 -0.1 . 1 83 GLN 7 18 19 11 57.9 1.0 . 1 84 VAL 5 20 34 10 29.4 -0.3 . 1 85 TYR 6 42 44 23 52.3 0.7 . 1 86 TYR 6 33 39 18 46.2 0.5 . 1 87 ARG 7 0 30 0 0.0 -1.6 >sigma 1 88 PRO 5 3 18 2 11.1 -1.1 >sigma 1 89 VAL 5 17 43 7 16.3 -0.9 . 1 90 ASP 4 0 10 0 0.0 -1.6 >sigma 1 91 GLN 7 0 9 0 0.0 -1.6 >sigma 1 92 TYR 6 0 9 0 0.0 -1.6 >sigma 1 93 SER 4 0 9 0 0.0 -1.6 >sigma 1 94 ASN 6 7 13 5 38.5 0.1 . 1 95 GLN 7 16 39 9 23.1 -0.6 . 1 96 ASN 6 11 20 9 45.0 0.4 . 1 97 ASN 6 7 16 4 25.0 -0.5 . 1 98 PHE 7 23 67 11 16.4 -0.9 . 1 99 VAL 5 29 49 12 24.5 -0.5 . 1 100 HIS 6 11 15 6 40.0 0.2 . 1 101 ASP 4 5 17 4 23.5 -0.5 . 1 102 CYS 4 10 23 5 21.7 -0.6 . 1 103 VAL 5 24 36 10 27.8 -0.4 . 1 104 ASN 6 20 26 12 46.2 0.5 . 1 105 ILE 6 53 45 26 57.8 1.0 . 1 106 THR 4 19 31 11 35.5 -0.0 . 1 107 VAL 5 21 33 13 39.4 0.2 . 1 108 LYS 7 23 28 16 57.1 0.9 . 1 109 GLN 7 31 30 18 60.0 1.1 >sigma 1 110 HIS 6 15 24 9 37.5 0.1 . 1 111 THR 4 15 15 8 53.3 0.8 . 1 112 VAL 5 19 17 4 23.5 -0.5 . 1 113 LYS 7 0 6 0 0.0 -1.6 >sigma 1 114 GLY 3 0 8 0 0.0 -1.6 >sigma 1 115 GLU 5 0 12 0 0.0 -1.6 >sigma 1 116 ASN 6 0 8 0 0.0 -1.6 >sigma 1 117 PHE 7 8 38 2 5.3 -1.4 >sigma 1 118 THR 4 7 17 2 11.8 -1.1 >sigma 1 119 GLU 5 8 12 5 41.7 0.3 . 1 120 THR 4 6 19 6 31.6 -0.2 . 1 121 ASP 4 9 27 5 18.5 -0.8 . 1 122 ILE 6 15 38 7 18.4 -0.8 . 1 123 LYS 7 10 22 7 31.8 -0.2 . 1 124 ILE 6 19 54 9 16.7 -0.9 . 1 125 MET 6 14 35 6 17.1 -0.8 . 1 126 GLU 5 8 21 4 19.0 -0.7 . 1 127 ARG 7 15 34 8 23.5 -0.5 . 1 128 VAL 5 24 57 10 17.5 -0.8 . 1 129 VAL 5 9 45 3 6.7 -1.3 >sigma 1 130 GLU 5 11 27 6 22.2 -0.6 . 1 131 GLN 7 23 36 14 38.9 0.1 . 1 132 MET 6 19 44 7 15.9 -0.9 . 1 133 CYS 4 9 28 4 14.3 -1.0 . 1 134 ILE 6 7 45 3 6.7 -1.3 >sigma 1 135 THR 4 7 28 3 10.7 -1.1 >sigma 1 136 GLN 7 14 34 7 20.6 -0.7 . 1 137 TYR 6 19 50 6 12.0 -1.1 >sigma 1 138 GLN 7 11 18 5 27.8 -0.4 . 1 139 ARG 7 6 19 5 26.3 -0.4 . 1 140 GLU 5 16 32 9 28.1 -0.3 . 1 141 SER 4 23 27 12 44.4 0.4 . 1 142 GLN 7 12 14 7 50.0 0.6 . 1 143 ALA 3 11 11 8 72.7 1.6 >sigma 1 144 TYR 6 18 21 6 28.6 -0.3 . 1 145 TYR 6 11 16 4 25.0 -0.5 . 1 146 GLN 7 8 10 5 50.0 0.6 . 1 147 ARG 7 9 10 4 40.0 0.2 . 1 148 GLY 3 4 8 2 25.0 -0.5 . 1 149 ALA 3 4 6 1 16.7 -0.9 . 1 150 SER 4 1 3 1 33.3 -0.1 . stop_ save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 3:24:28 PM GMT (wattos1)