NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
616654 | 5jwj | 30087 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5jwj save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 172 _NOE_completeness_stats.Total_atom_count 2592 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 892 _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 47.4 _NOE_completeness_stats.Constraint_unexpanded_count 2619 _NOE_completeness_stats.Constraint_count 2619 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2067 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 1 _NOE_completeness_stats.Constraint_intraresidue_count 730 _NOE_completeness_stats.Constraint_surplus_count 20 _NOE_completeness_stats.Constraint_observed_count 1868 _NOE_completeness_stats.Constraint_expected_count 2052 _NOE_completeness_stats.Constraint_matched_count 972 _NOE_completeness_stats.Constraint_unmatched_count 896 _NOE_completeness_stats.Constraint_exp_nonobs_count 1080 _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 737 729 408 56.0 0.9 . medium-range 386 400 194 48.5 0.0 . long-range 745 923 370 40.1 -0.9 . 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 12 8 0 4 3 1 0 0 0 0 . 0 66.7 66.7 shell 2.00 2.50 233 159 1 52 65 26 8 7 0 0 . 0 68.2 68.2 shell 2.50 3.00 358 213 1 12 100 65 24 7 4 0 . 0 59.5 63.0 shell 3.00 3.50 561 275 0 2 56 112 64 29 12 0 . 0 49.0 56.3 shell 3.50 4.00 888 317 0 0 4 118 115 58 20 2 . 0 35.7 47.4 shell 4.00 4.50 1432 391 0 0 2 12 123 182 56 16 . 0 27.3 39.1 shell 4.50 5.00 1966 309 0 0 0 0 8 163 102 36 . 0 15.7 30.7 shell 5.00 5.50 2459 168 0 0 0 0 1 16 95 56 . 0 6.8 23.3 shell 5.50 6.00 2778 27 0 0 0 0 0 3 5 19 . 0 1.0 17.5 shell 6.00 6.50 3124 1 0 0 0 0 0 0 1 0 . 0 0.0 13.5 shell 6.50 7.00 3509 0 0 0 0 0 0 0 0 0 . 0 0.0 10.8 shell 7.00 7.50 3814 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8 shell 7.50 8.00 4233 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4 shell 8.00 8.50 4513 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 shell 8.50 9.00 4823 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4 sums . . 34703 1868 2 70 230 334 343 465 295 129 . 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 1 MET 6 0 4 0 0.0 -2.1 >sigma 1 2 SER 4 0 8 0 0.0 -2.1 >sigma 1 3 TYR 6 0 8 0 0.0 -2.1 >sigma 1 4 VAL 5 0 9 0 0.0 -2.1 >sigma 1 5 PRO 5 0 9 0 0.0 -2.1 >sigma 1 6 HIS 6 6 7 2 28.6 -0.8 . 1 7 VAL 5 11 8 5 62.5 0.7 . 1 8 PRO 5 10 8 5 62.5 0.7 . 1 9 TYR 6 22 13 11 84.6 1.7 >sigma 1 10 VAL 5 10 8 4 50.0 0.2 . 1 11 PRO 5 10 14 7 50.0 0.2 . 1 12 THR 4 5 15 3 20.0 -1.2 >sigma 1 13 PRO 5 0 16 0 0.0 -2.1 >sigma 1 14 GLU 5 4 14 3 21.4 -1.1 >sigma 1 15 LYS 7 8 22 5 22.7 -1.0 >sigma 1 16 VAL 5 33 36 21 58.3 0.6 . 1 17 VAL 5 28 36 17 47.2 0.1 . 1 18 ARG 7 19 33 12 36.4 -0.4 . 1 19 ARG 7 19 30 9 30.0 -0.7 . 1 20 MET 6 35 45 19 42.2 -0.2 . 1 21 LEU 7 72 52 31 59.6 0.6 . 1 22 GLU 5 32 27 16 59.3 0.6 . 1 23 ILE 6 28 56 18 32.1 -0.6 . 1 24 ALA 3 37 37 19 51.4 0.2 . 1 25 LYS 7 15 12 5 41.7 -0.2 . 1 26 VAL 5 54 49 23 46.9 0.0 . 1 27 SER 4 28 14 10 71.4 1.1 >sigma 1 28 GLN 7 25 20 12 60.0 0.6 . 1 29 ASP 4 21 14 9 64.3 0.8 . 1 30 ASP 4 31 24 14 58.3 0.6 . 1 31 ILE 6 58 53 27 50.9 0.2 . 1 32 VAL 5 44 57 27 47.4 0.1 . 1 33 TYR 6 73 53 37 69.8 1.1 >sigma 1 34 ALA 3 29 25 13 52.0 0.3 . 1 35 LEU 7 15 31 8 25.8 -0.9 . 1 36 GLY 3 8 16 6 37.5 -0.4 . 1 37 CYS 4 19 31 10 32.3 -0.6 . 1 38 GLY 3 10 12 5 41.7 -0.2 . 1 39 ASP 4 16 19 10 52.6 0.3 . 1 40 GLY 3 42 36 25 69.4 1.1 >sigma 1 41 ARG 7 12 18 9 50.0 0.2 . 1 42 ILE 6 25 53 16 30.2 -0.7 . 1 43 ILE 6 61 66 33 50.0 0.2 . 1 44 ILE 6 47 68 29 42.6 -0.1 . 1 45 THR 4 45 33 25 75.8 1.3 >sigma 1 46 ALA 3 38 40 22 55.0 0.4 . 1 47 ALA 3 32 34 19 55.9 0.5 . 1 48 LYS 7 22 35 14 40.0 -0.3 . 1 49 ASP 4 30 22 18 81.8 1.6 >sigma 1 50 PHE 7 57 53 32 60.4 0.7 . 1 51 ASN 6 23 18 13 72.2 1.2 >sigma 1 52 VAL 5 54 53 36 67.9 1.0 . 1 53 LYS 7 15 24 12 50.0 0.2 . 1 54 LYS 7 32 39 20 51.3 0.2 . 1 55 ALA 3 48 40 24 60.0 0.6 . 1 56 VAL 5 44 40 22 55.0 0.4 . 1 57 GLY 3 33 26 14 53.8 0.4 . 1 58 VAL 5 20 36 10 27.8 -0.8 . 1 59 GLU 5 8 18 4 22.2 -1.1 >sigma 1 60 ILE 6 19 34 14 41.2 -0.2 . 1 61 ASN 6 10 23 8 34.8 -0.5 . 1 62 ASP 4 10 15 7 46.7 0.0 . 1 63 GLU 5 8 15 7 46.7 0.0 . 1 64 ARG 7 11 26 10 38.5 -0.3 . 1 65 ILE 6 24 40 18 45.0 -0.0 . 1 66 ARG 7 12 23 10 43.5 -0.1 . 1 67 GLU 5 25 25 17 68.0 1.0 . 1 68 ALA 3 27 27 15 55.6 0.4 . 1 69 LEU 7 19 29 13 44.8 -0.0 . 1 70 ALA 3 22 14 10 71.4 1.1 >sigma 1 71 ASN 6 26 24 14 58.3 0.6 . 1 72 ILE 6 44 56 23 41.1 -0.2 . 1 73 GLU 5 22 19 13 68.4 1.0 >sigma 1 74 LYS 7 20 16 13 81.3 1.6 >sigma 1 75 ASN 6 23 30 15 50.0 0.2 . 1 76 GLY 3 15 13 8 61.5 0.7 . 1 77 VAL 5 40 51 23 45.1 -0.0 . 1 78 THR 4 30 20 14 70.0 1.1 >sigma 1 79 GLY 3 18 8 7 87.5 1.9 >sigma 1 80 ARG 7 34 33 19 57.6 0.5 . 1 81 ALA 3 41 34 21 61.8 0.7 . 1 82 SER 4 21 18 12 66.7 0.9 . 1 83 ILE 6 28 41 14 34.1 -0.5 . 1 84 VAL 5 20 26 11 42.3 -0.2 . 1 85 LYS 7 18 31 10 32.3 -0.6 . 1 86 GLY 3 15 14 6 42.9 -0.1 . 1 87 ASN 6 17 15 8 53.3 0.3 . 1 88 PHE 7 0 19 0 0.0 -2.1 >sigma 1 89 PHE 7 10 17 4 23.5 -1.0 >sigma 1 90 GLU 5 20 18 12 66.7 0.9 . 1 91 VAL 5 18 24 8 33.3 -0.6 . 1 92 ASP 4 11 12 7 58.3 0.6 . 1 93 ILE 6 24 50 17 34.0 -0.5 . 1 94 SER 4 17 20 9 45.0 -0.0 . 1 95 GLU 5 20 14 10 71.4 1.1 >sigma 1 96 ALA 3 46 32 25 78.1 1.5 >sigma 1 97 THR 4 41 23 18 78.3 1.5 >sigma 1 98 VAL 5 37 53 22 41.5 -0.2 . 1 99 VAL 5 22 45 12 26.7 -0.9 . 1 100 THR 4 22 31 10 32.3 -0.6 . 1 101 MET 6 17 18 8 44.4 -0.1 . 1 102 PHE 7 6 18 5 27.8 -0.8 . 1 103 LEU 7 1 9 1 11.1 -1.6 >sigma 1 104 LEU 7 0 8 0 0.0 -2.1 >sigma 1 105 THR 4 0 7 0 0.0 -2.1 >sigma 1 106 ASN 6 0 7 0 0.0 -2.1 >sigma 1 107 VAL 5 0 9 0 0.0 -2.1 >sigma 1 108 ASN 6 0 9 0 0.0 -2.1 >sigma 1 109 GLU 5 0 8 0 0.0 -2.1 >sigma 1 110 MET 6 7 8 1 12.5 -1.5 >sigma 1 111 LEU 7 7 9 1 11.1 -1.6 >sigma 1 112 LYS 7 1 10 1 10.0 -1.6 >sigma 1 113 PRO 5 11 17 7 41.2 -0.2 . 1 114 LYS 7 12 18 7 38.9 -0.3 . 1 115 LEU 7 42 46 23 50.0 0.2 . 1 116 GLU 5 34 24 14 58.3 0.6 . 1 117 LYS 7 11 19 8 42.1 -0.2 . 1 118 GLU 5 20 32 12 37.5 -0.4 . 1 119 LEU 7 43 58 25 43.1 -0.1 . 1 120 LYS 7 15 9 5 55.6 0.4 . 1 121 PRO 5 17 19 12 63.2 0.8 . 1 122 GLY 3 24 13 12 92.3 2.1 >sigma 1 123 THR 4 57 39 28 71.8 1.2 >sigma 1 124 ARG 7 39 40 17 42.5 -0.1 . 1 125 VAL 5 26 43 11 25.6 -0.9 . 1 126 VAL 5 33 52 14 26.9 -0.8 . 1 127 SER 4 34 22 13 59.1 0.6 . 1 128 HIS 6 11 18 7 38.9 -0.3 . 1 129 GLU 5 8 17 7 41.2 -0.2 . 1 130 PHE 7 11 11 8 72.7 1.2 >sigma 1 131 GLU 5 22 14 12 85.7 1.8 >sigma 1 132 ILE 6 31 28 11 39.3 -0.3 . 1 133 ARG 7 17 8 6 75.0 1.3 >sigma 1 134 GLY 3 14 9 6 66.7 0.9 . 1 135 TRP 10 56 50 23 46.0 0.0 . 1 136 ASN 6 17 10 6 60.0 0.6 . 1 137 PRO 5 29 23 15 65.2 0.9 . 1 138 LYS 7 16 23 9 39.1 -0.3 . 1 139 GLU 5 16 23 8 34.8 -0.5 . 1 140 VAL 5 27 26 12 46.2 0.0 . 1 141 ILE 6 22 27 10 37.0 -0.4 . 1 142 LYS 7 42 23 16 69.6 1.1 >sigma 1 143 VAL 5 29 28 14 50.0 0.2 . 1 144 GLU 5 17 14 7 50.0 0.2 . 1 145 ASP 4 13 7 5 71.4 1.1 >sigma 1 146 GLY 3 8 5 5 100.0 2.4 >sigma 1 147 ASN 6 8 8 6 75.0 1.3 >sigma 1 148 MET 6 18 12 10 83.3 1.7 >sigma 1 149 ASN 6 28 19 15 78.9 1.5 >sigma 1 150 HIS 6 28 22 12 54.5 0.4 . 1 151 THR 4 34 27 13 48.1 0.1 . 1 152 VAL 5 26 36 15 41.7 -0.2 . 1 153 TYR 6 61 40 27 67.5 1.0 . 1 154 LEU 7 56 55 20 36.4 -0.4 . 1 155 TYR 6 36 38 16 42.1 -0.2 . 1 156 VAL 5 28 22 9 40.9 -0.2 . 1 157 ILE 6 74 60 41 68.3 1.0 >sigma 1 158 GLY 3 8 14 5 35.7 -0.5 . 1 159 GLU 5 6 8 2 25.0 -0.9 . 1 160 HIS 6 17 13 3 23.1 -1.0 >sigma 1 161 LYS 7 13 14 4 28.6 -0.8 . 1 162 ALA 3 2 6 0 0.0 -2.1 >sigma stop_ save_
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