NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
501550 | 2lak | 17530 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lak save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 160 _NOE_completeness_stats.Total_atom_count 2430 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 849 _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 53.2 _NOE_completeness_stats.Constraint_unexpanded_count 1573 _NOE_completeness_stats.Constraint_count 1595 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1461 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 106 _NOE_completeness_stats.Constraint_intraresidue_count 361 _NOE_completeness_stats.Constraint_surplus_count 33 _NOE_completeness_stats.Constraint_observed_count 1095 _NOE_completeness_stats.Constraint_expected_count 1431 _NOE_completeness_stats.Constraint_matched_count 762 _NOE_completeness_stats.Constraint_unmatched_count 333 _NOE_completeness_stats.Constraint_exp_nonobs_count 669 _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 369 664 314 47.3 -1.0 >sigma medium-range 227 256 147 57.4 0.4 . long-range 499 511 301 58.9 0.6 . 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 1 1 0 0 0 0 1 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 101 80 0 0 35 32 12 1 0 0 . 0 79.2 79.4 shell 2.50 3.00 284 195 0 0 21 72 56 34 9 3 . 0 68.7 71.5 shell 3.00 3.50 363 226 0 0 3 32 89 61 28 11 . 2 62.3 67.0 shell 3.50 4.00 682 260 0 0 0 7 66 100 65 17 . 5 38.1 53.2 shell 4.00 4.50 915 177 0 0 0 2 15 59 67 28 . 6 19.3 40.0 shell 4.50 5.00 1435 109 0 0 0 0 2 12 55 30 . 10 7.6 27.7 shell 5.00 5.50 1967 38 0 0 0 0 0 5 6 14 . 13 1.9 18.9 shell 5.50 6.00 2172 9 0 0 0 0 0 0 1 3 . 5 0.4 13.8 shell 6.00 6.50 2320 0 0 0 0 0 0 0 0 0 . 0 0.0 10.7 shell 6.50 7.00 2600 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5 shell 7.00 7.50 2829 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0 shell 7.50 8.00 3185 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 shell 8.00 8.50 3281 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 8.50 9.00 3670 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 sums . . 25805 1095 0 0 59 145 241 272 231 106 . 41 . . 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 -2.0 >sigma 1 2 GLU 5 2 9 2 22.2 -1.1 >sigma 1 3 LYS 7 5 10 5 50.0 0.2 . 1 4 ALA 3 5 8 5 62.5 0.7 . 1 5 MET 6 4 8 4 50.0 0.2 . 1 6 PRO 5 5 8 5 62.5 0.7 . 1 7 GLU 5 7 8 7 87.5 1.8 >sigma 1 8 SER 4 7 8 6 75.0 1.2 >sigma 1 9 PHE 7 9 11 7 63.6 0.7 . 1 10 VAL 5 26 24 17 70.8 1.1 >sigma 1 11 VAL 5 38 33 26 78.8 1.4 >sigma 1 12 ARG 7 14 18 13 72.2 1.1 >sigma 1 13 ARG 7 31 35 21 60.0 0.6 . 1 14 GLU 5 21 26 19 73.1 1.2 >sigma 1 15 ALA 3 19 20 14 70.0 1.0 >sigma 1 16 HIS 6 11 10 7 70.0 1.0 >sigma 1 17 LEU 7 41 54 24 44.4 -0.1 . 1 18 ALA 3 13 15 9 60.0 0.6 . 1 19 ALA 3 17 19 9 47.4 0.0 . 1 20 PRO 5 14 17 8 47.1 0.0 . 1 21 PRO 5 27 28 19 67.9 0.9 . 1 22 ALA 3 19 22 14 63.6 0.7 . 1 23 ALA 3 18 20 12 60.0 0.6 . 1 24 VAL 5 36 45 26 57.8 0.5 . 1 25 PHE 7 27 48 20 41.7 -0.2 . 1 26 ALA 3 16 21 11 52.4 0.3 . 1 27 LEU 7 50 43 27 62.8 0.7 . 1 28 MET 6 29 25 18 72.0 1.1 >sigma 1 29 THR 4 9 15 7 46.7 0.0 . 1 30 ASP 4 14 21 9 42.9 -0.2 . 1 31 PRO 5 22 21 14 66.7 0.9 . 1 32 GLU 5 12 16 10 62.5 0.7 . 1 33 LYS 7 26 33 20 60.6 0.6 . 1 34 ILE 6 35 37 26 70.3 1.0 >sigma 1 35 LEU 7 31 31 24 77.4 1.3 >sigma 1 36 ARG 7 23 17 13 76.5 1.3 >sigma 1 37 TRP 10 44 45 28 62.2 0.7 . 1 38 MET 6 9 14 7 50.0 0.2 . 1 39 GLY 3 6 11 5 45.5 -0.0 . 1 40 THR 4 5 9 5 55.6 0.4 . 1 41 GLU 5 16 11 9 81.8 1.5 >sigma 1 42 ALA 3 22 22 18 81.8 1.5 >sigma 1 43 GLU 5 4 6 2 33.3 -0.6 . 1 44 VAL 5 10 16 6 37.5 -0.4 . 1 45 GLU 5 7 10 3 30.0 -0.7 . 1 46 PRO 5 2 10 1 10.0 -1.6 >sigma 1 47 GLU 5 1 10 1 10.0 -1.6 >sigma 1 48 PRO 5 4 8 3 37.5 -0.4 . 1 49 GLY 3 3 6 3 50.0 0.2 . 1 50 GLY 3 6 6 2 33.3 -0.6 . 1 51 LEU 7 7 8 3 37.5 -0.4 . 1 52 TYR 6 2 10 2 20.0 -1.2 >sigma 1 53 LEU 7 4 9 1 11.1 -1.5 >sigma 1 54 VAL 5 10 11 6 54.5 0.4 . 1 55 ASN 6 9 9 5 55.6 0.4 . 1 56 VAL 5 2 8 2 25.0 -0.9 . 1 57 THR 4 3 9 3 33.3 -0.6 . 1 58 GLY 3 4 7 2 28.6 -0.8 . 1 59 ALA 3 4 7 2 28.6 -0.8 . 1 60 ARG 7 3 9 3 33.3 -0.6 . 1 61 PHE 7 3 10 1 10.0 -1.6 >sigma 1 62 ALA 3 2 8 2 25.0 -0.9 . 1 63 ARG 7 2 8 2 25.0 -0.9 . 1 64 GLY 3 0 8 0 0.0 -2.0 >sigma 1 65 SER 4 2 7 1 14.3 -1.4 >sigma 1 66 PHE 7 8 14 3 21.4 -1.1 >sigma 1 67 ARG 7 11 26 9 34.6 -0.5 . 1 68 GLU 5 19 20 14 70.0 1.0 >sigma 1 69 VAL 5 23 28 15 53.6 0.3 . 1 70 VAL 5 30 33 23 69.7 1.0 >sigma 1 71 PRO 5 8 20 7 35.0 -0.5 . 1 72 VAL 5 23 30 13 43.3 -0.1 . 1 73 HIS 6 17 18 9 50.0 0.2 . 1 74 ARG 7 23 24 14 58.3 0.5 . 1 75 LEU 7 30 33 17 51.5 0.2 . 1 76 ALA 3 25 28 21 75.0 1.2 >sigma 1 77 TYR 6 13 20 12 60.0 0.6 . 1 78 SER 4 5 12 3 25.0 -0.9 . 1 79 PHE 7 2 8 0 0.0 -2.0 >sigma 1 80 GLY 3 1 9 1 11.1 -1.5 >sigma 1 81 TRP 10 5 6 3 50.0 0.2 . 1 82 ASP 4 3 7 2 28.6 -0.8 . 1 83 GLY 3 1 7 1 14.3 -1.4 >sigma 1 84 SER 4 3 7 2 28.6 -0.8 . 1 85 GLU 5 5 9 5 55.6 0.4 . 1 86 VAL 5 9 16 8 50.0 0.2 . 1 87 VAL 5 15 19 11 57.9 0.5 . 1 88 PRO 5 7 12 6 50.0 0.2 . 1 89 PRO 5 4 8 4 50.0 0.2 . 1 90 GLY 3 2 6 2 33.3 -0.6 . 1 91 SER 4 3 9 2 22.2 -1.1 >sigma 1 92 SER 4 9 13 6 46.2 -0.0 . 1 93 LEU 7 25 26 18 69.2 1.0 . 1 94 VAL 5 23 28 19 67.9 0.9 . 1 95 GLU 5 23 27 19 70.4 1.0 >sigma 1 96 ILE 6 30 42 22 52.4 0.3 . 1 97 ASP 4 24 18 14 77.8 1.4 >sigma 1 98 LEU 7 39 45 27 60.0 0.6 . 1 99 ILE 6 32 27 20 74.1 1.2 >sigma 1 100 GLU 5 17 11 11 100.0 2.3 >sigma 1 101 GLN 7 21 18 10 55.6 0.4 . 1 102 GLY 3 1 8 0 0.0 -2.0 >sigma 1 103 GLY 3 1 6 1 16.7 -1.3 >sigma 1 104 GLY 3 5 9 4 44.4 -0.1 . 1 105 THR 4 41 28 22 78.6 1.4 >sigma 1 106 LEU 7 42 36 25 69.4 1.0 . 1 107 LEU 7 45 51 30 58.8 0.5 . 1 108 ARG 7 33 25 22 88.0 1.8 >sigma 1 109 LEU 7 51 53 36 67.9 0.9 . 1 110 THR 4 22 24 17 70.8 1.1 >sigma 1 111 HIS 6 30 30 22 73.3 1.2 >sigma 1 112 SER 4 20 17 13 76.5 1.3 >sigma 1 113 GLY 3 6 11 5 45.5 -0.0 . 1 114 LEU 7 30 39 20 51.3 0.2 . 1 115 PRO 5 7 13 6 46.2 -0.0 . 1 116 SER 4 10 14 7 50.0 0.2 . 1 117 ALA 3 10 11 8 72.7 1.1 >sigma 1 118 GLU 5 8 14 7 50.0 0.2 . 1 119 GLN 7 10 23 8 34.8 -0.5 . 1 120 CYS 4 16 24 13 54.2 0.3 . 1 121 ALA 3 9 13 7 53.8 0.3 . 1 122 GLY 3 5 12 4 33.3 -0.6 . 1 123 HIS 6 13 21 8 38.1 -0.4 . 1 124 GLU 5 20 27 16 59.3 0.6 . 1 125 GLU 5 9 16 8 50.0 0.2 . 1 126 GLY 3 3 12 3 25.0 -0.9 . 1 127 TRP 10 20 45 14 31.1 -0.7 . 1 128 ALA 3 12 17 10 58.8 0.5 . 1 129 HIS 6 5 13 5 38.5 -0.4 . 1 130 TYR 6 13 27 9 33.3 -0.6 . 1 131 LEU 7 33 48 25 52.1 0.2 . 1 132 GLY 3 7 11 5 45.5 -0.0 . 1 133 ARG 7 16 22 11 50.0 0.2 . 1 134 LEU 7 45 47 31 66.0 0.8 . 1 135 THR 4 24 27 15 55.6 0.4 . 1 136 GLU 5 16 17 13 76.5 1.3 >sigma 1 137 VAL 5 43 38 26 68.4 1.0 . 1 138 ALA 3 25 33 19 57.6 0.5 . 1 139 ALA 3 14 14 8 57.1 0.5 . 1 140 GLY 3 5 9 4 44.4 -0.1 . 1 141 ARG 7 6 10 5 50.0 0.2 . 1 142 ASP 4 6 8 5 62.5 0.7 . 1 143 PRO 5 6 16 5 31.3 -0.7 . 1 144 GLY 3 5 6 3 50.0 0.2 . 1 145 PRO 5 9 11 6 54.5 0.4 . 1 146 ASP 4 5 6 4 66.7 0.9 . 1 147 PRO 5 3 9 2 22.2 -1.1 >sigma 1 148 PHE 7 1 8 1 12.5 -1.5 >sigma 1 149 TYR 6 1 10 1 10.0 -1.6 >sigma 1 150 GLY 3 0 8 0 0.0 -2.0 >sigma 1 151 ARG 7 1 8 1 12.5 -1.5 >sigma 1 152 ARG 7 1 10 1 10.0 -1.6 >sigma 1 153 LEU 7 0 10 0 0.0 -2.0 >sigma 1 154 GLU 5 0 9 0 0.0 -2.0 >sigma 1 155 HIS 6 0 8 0 0.0 -2.0 >sigma 1 156 HIS 6 0 8 0 0.0 -2.0 >sigma 1 157 HIS 6 0 8 0 0.0 -2.0 >sigma 1 158 HIS 6 0 8 0 0.0 -2.0 >sigma 1 159 HIS 6 2 8 2 25.0 -0.9 . 1 160 HIS 6 2 4 2 50.0 0.2 . stop_ save_
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