NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
383318 | 1jw3 | 5165 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jw3 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 140 _NOE_completeness_stats.Total_atom_count 2238 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 766 _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 28.7 _NOE_completeness_stats.Constraint_unexpanded_count 1054 _NOE_completeness_stats.Constraint_count 1068 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1858 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 14 _NOE_completeness_stats.Constraint_intraresidue_count 115 _NOE_completeness_stats.Constraint_surplus_count 22 _NOE_completeness_stats.Constraint_observed_count 917 _NOE_completeness_stats.Constraint_expected_count 1839 _NOE_completeness_stats.Constraint_matched_count 527 _NOE_completeness_stats.Constraint_unmatched_count 390 _NOE_completeness_stats.Constraint_exp_nonobs_count 1312 _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 307 550 203 36.9 0.7 . medium-range 193 283 96 33.9 0.3 . long-range 417 1006 228 22.7 -1.0 >sigma 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 18 6 0 0 0 1 0 0 5 0 . 0 33.3 33.3 shell 2.00 2.50 178 90 0 0 0 29 0 0 61 0 . 0 50.6 49.0 shell 2.50 3.00 310 90 0 0 0 23 0 0 66 0 . 1 29.0 36.8 shell 3.00 3.50 481 152 0 0 0 10 0 0 142 0 . 0 31.6 34.2 shell 3.50 4.00 852 189 0 0 0 11 0 0 177 0 . 1 22.2 28.7 shell 4.00 4.50 1394 165 0 0 0 1 0 0 164 0 . 0 11.8 21.4 shell 4.50 5.00 1896 147 0 0 0 0 0 0 147 0 . 0 7.8 16.4 shell 5.00 5.50 2334 71 0 0 0 0 0 0 71 0 . 0 3.0 12.2 shell 5.50 6.00 2673 7 0 0 0 0 0 0 7 0 . 0 0.3 9.0 shell 6.00 6.50 2985 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0 shell 6.50 7.00 3409 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5 shell 7.00 7.50 3634 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5 shell 7.50 8.00 3854 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 shell 8.00 8.50 4126 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3 shell 8.50 9.00 4512 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8 sums . . 32656 917 0 0 0 75 0 0 840 0 . 2 . . 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 MET 6 4 3 3 100.0 3.5 >sigma 1 2 LYS 7 9 13 7 53.8 1.1 >sigma 1 3 GLY 3 10 15 9 60.0 1.4 >sigma 1 4 PHE 7 17 32 11 34.4 0.1 . 1 5 GLU 5 12 18 7 38.9 0.3 . 1 6 PHE 7 16 25 13 52.0 1.0 >sigma 1 7 PHE 7 22 30 12 40.0 0.4 . 1 8 ASP 4 4 5 3 60.0 1.4 >sigma 1 9 VAL 5 25 32 12 37.5 0.2 . 1 10 THR 4 14 10 4 40.0 0.4 . 1 11 ALA 3 13 12 7 58.3 1.3 >sigma 1 12 ASP 4 23 22 10 45.5 0.7 . 1 13 ALA 3 19 27 6 22.2 -0.6 . 1 14 GLY 3 19 31 16 51.6 1.0 . 1 15 PHE 7 15 46 12 26.1 -0.4 . 1 16 TRP 10 23 27 13 48.1 0.8 . 1 17 ALA 3 25 29 18 62.1 1.5 >sigma 1 18 TYR 6 41 37 20 54.1 1.1 >sigma 1 19 GLY 3 33 37 23 62.2 1.5 >sigma 1 20 HIS 6 21 19 9 47.4 0.8 . 1 21 ASP 4 19 17 11 64.7 1.7 >sigma 1 22 LEU 7 12 41 12 29.3 -0.2 . 1 23 GLU 5 22 35 16 45.7 0.7 . 1 24 GLU 5 27 33 18 54.5 1.1 >sigma 1 25 VAL 5 22 64 18 28.1 -0.2 . 1 26 PHE 7 17 68 11 16.2 -0.9 . 1 27 GLU 5 35 34 22 64.7 1.7 >sigma 1 28 ASN 6 12 25 9 36.0 0.2 . 1 29 ALA 3 18 30 12 40.0 0.4 . 1 30 ALA 3 20 28 11 39.3 0.3 . 1 31 LEU 7 12 29 9 31.0 -0.1 . 1 32 ALA 3 16 23 9 39.1 0.3 . 1 33 MET 6 11 27 8 29.6 -0.2 . 1 34 PHE 7 12 31 10 32.3 -0.0 . 1 35 GLU 5 4 16 2 12.5 -1.1 >sigma 1 36 VAL 5 11 27 7 25.9 -0.4 . 1 37 MET 6 11 16 8 50.0 0.9 . 1 38 THR 4 10 16 4 25.0 -0.4 . 1 39 ASP 4 7 14 4 28.6 -0.2 . 1 40 THR 4 16 29 7 24.1 -0.5 . 1 41 SER 4 4 10 3 30.0 -0.2 . 1 42 LEU 7 6 13 4 30.8 -0.1 . 1 43 VAL 5 14 22 6 27.3 -0.3 . 1 44 GLU 5 4 9 3 33.3 0.0 . 1 45 ALA 3 13 24 10 41.7 0.5 . 1 46 ALA 3 10 15 3 20.0 -0.7 . 1 47 GLU 5 14 25 9 36.0 0.2 . 1 48 GLU 5 13 25 6 24.0 -0.5 . 1 49 ARG 7 5 17 1 5.9 -1.4 >sigma 1 50 ARG 7 10 16 4 25.0 -0.4 . 1 51 VAL 5 8 30 6 20.0 -0.7 . 1 52 GLU 5 10 18 5 27.8 -0.3 . 1 53 ILE 6 28 56 13 23.2 -0.5 . 1 54 THR 4 10 9 6 66.7 1.8 >sigma 1 55 SER 4 12 27 9 33.3 0.0 . 1 56 GLU 5 10 19 5 26.3 -0.3 . 1 57 ASP 4 7 16 2 12.5 -1.1 >sigma 1 58 ARG 7 7 28 4 14.3 -1.0 . 1 59 VAL 5 8 34 5 14.7 -1.0 . 1 60 SER 4 8 21 5 23.8 -0.5 . 1 61 LEU 7 25 73 14 19.2 -0.7 . 1 62 LEU 7 16 69 11 15.9 -0.9 . 1 63 TYR 6 10 28 4 14.3 -1.0 . 1 64 ASP 4 13 17 8 47.1 0.7 . 1 65 TRP 10 18 43 11 25.6 -0.4 . 1 66 LEU 7 20 54 9 16.7 -0.8 . 1 67 ASP 4 12 20 8 40.0 0.4 . 1 68 GLU 5 12 27 6 22.2 -0.6 . 1 69 LEU 7 9 33 6 18.2 -0.8 . 1 70 LEU 7 8 29 5 17.2 -0.8 . 1 71 PHE 7 7 14 4 28.6 -0.2 . 1 72 ILE 6 7 25 4 16.0 -0.9 . 1 73 HIS 6 4 19 2 10.5 -1.2 >sigma 1 74 ASP 4 8 14 5 35.7 0.1 . 1 75 THR 4 6 12 4 33.3 0.0 . 1 76 GLU 5 6 13 3 23.1 -0.5 . 1 77 PHE 7 9 13 4 30.8 -0.1 . 1 78 ILE 6 6 39 2 5.1 -1.5 >sigma 1 79 LEU 7 4 37 2 5.4 -1.4 >sigma 1 80 PHE 7 1 31 1 3.2 -1.6 >sigma 1 81 SER 4 2 19 0 0.0 -1.7 >sigma 1 82 LYS 7 0 13 0 0.0 -1.7 >sigma 1 83 PHE 7 16 35 10 28.6 -0.2 . 1 84 LYS 7 10 26 6 23.1 -0.5 . 1 85 VAL 5 47 56 28 50.0 0.9 . 1 86 LYS 7 15 25 11 44.0 0.6 . 1 87 ILE 6 19 56 11 19.6 -0.7 . 1 88 ASP 4 12 12 6 50.0 0.9 . 1 89 GLU 5 17 12 9 75.0 2.2 >sigma 1 90 LYS 7 15 26 10 38.5 0.3 . 1 91 ASP 4 9 9 4 44.4 0.6 . 1 92 ASP 4 8 12 6 50.0 0.9 . 1 93 GLY 3 9 12 6 50.0 0.9 . 1 94 LEU 7 21 40 11 27.5 -0.3 . 1 95 HIS 6 13 21 8 38.1 0.3 . 1 96 LEU 7 21 76 12 15.8 -0.9 . 1 97 THR 4 19 33 11 33.3 0.0 . 1 98 GLY 3 21 18 8 44.4 0.6 . 1 99 THR 4 15 33 7 21.2 -0.6 . 1 100 ALA 3 3 23 1 4.3 -1.5 >sigma 1 101 MET 6 14 33 6 18.2 -0.8 . 1 102 GLY 3 14 25 8 32.0 -0.0 . 1 103 GLU 5 8 30 2 6.7 -1.4 >sigma 1 104 GLU 5 2 12 2 16.7 -0.8 . 1 105 ILE 6 12 35 3 8.6 -1.3 >sigma 1 106 LYS 7 4 15 2 13.3 -1.0 >sigma 1 107 GLU 5 6 8 2 25.0 -0.4 . 1 108 GLY 3 6 7 4 57.1 1.3 >sigma 1 109 HIS 6 9 18 4 22.2 -0.6 . 1 110 GLU 5 13 14 7 50.0 0.9 . 1 111 ARG 7 12 6 6 100.0 3.5 >sigma 1 112 ARG 7 12 11 6 54.5 1.1 >sigma 1 113 ASP 4 8 12 6 50.0 0.9 . 1 114 GLU 5 8 6 5 83.3 2.6 >sigma 1 115 VAL 5 14 21 8 38.1 0.3 . 1 116 LYS 7 10 8 5 62.5 1.6 >sigma 1 117 ALA 3 19 17 12 70.6 2.0 >sigma 1 118 VAL 5 11 31 7 22.6 -0.5 . 1 119 THR 4 10 18 6 33.3 0.0 . 1 120 PHE 7 7 19 3 15.8 -0.9 . 1 121 HIS 6 5 27 3 11.1 -1.1 >sigma 1 122 MET 6 5 29 3 10.3 -1.2 >sigma 1 123 MET 6 13 51 7 13.7 -1.0 >sigma 1 124 GLU 5 8 28 4 14.3 -1.0 . 1 125 ILE 6 7 51 4 7.8 -1.3 >sigma 1 126 LEU 7 6 14 2 14.3 -1.0 . 1 127 ASP 4 5 12 2 16.7 -0.8 . 1 128 GLU 5 6 23 4 17.4 -0.8 . 1 129 ASP 4 12 12 7 58.3 1.3 >sigma 1 130 GLY 3 5 7 3 42.9 0.5 . 1 131 LEU 7 14 29 7 24.1 -0.5 . 1 132 ILE 6 19 61 9 14.8 -0.9 . 1 133 LYS 7 24 46 15 32.6 -0.0 . 1 134 ALA 3 23 33 16 48.5 0.8 . 1 135 ARG 7 25 43 10 23.3 -0.5 . 1 136 VAL 5 19 45 9 20.0 -0.7 . 1 137 ILE 6 22 63 16 25.4 -0.4 . 1 138 LEU 7 18 58 7 12.1 -1.1 >sigma 1 139 ASP 4 20 19 10 52.6 1.0 >sigma 1 140 LEU 7 6 7 2 28.6 -0.2 . stop_ save_
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