NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
562752 | 2lwi | 18629 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lwi save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 15 _NOE_completeness_stats.Residue_count 178 _NOE_completeness_stats.Total_atom_count 2706 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 903 _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 30.0 _NOE_completeness_stats.Constraint_unexpanded_count 1672 _NOE_completeness_stats.Constraint_count 1672 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2624 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 444 _NOE_completeness_stats.Constraint_surplus_count 71 _NOE_completeness_stats.Constraint_observed_count 1157 _NOE_completeness_stats.Constraint_expected_count 2564 _NOE_completeness_stats.Constraint_matched_count 769 _NOE_completeness_stats.Constraint_unmatched_count 388 _NOE_completeness_stats.Constraint_exp_nonobs_count 1795 _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 481 747 338 45.2 1.0 . medium-range 279 540 161 29.8 -0.2 . long-range 397 1277 270 21.1 -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 27 12 0 1 4 0 2 5 0 0 . 0 44.4 44.4 shell 2.00 2.50 270 137 0 5 45 42 19 19 7 0 . 0 50.7 50.2 shell 2.50 3.00 467 203 0 1 19 61 67 42 13 0 . 0 43.5 46.1 shell 3.00 3.50 679 170 0 0 3 23 74 53 17 0 . 0 25.0 36.2 shell 3.50 4.00 1121 247 0 0 1 18 76 99 52 1 . 0 22.0 30.0 shell 4.00 4.50 1737 241 0 0 0 0 51 107 80 3 . 0 13.9 23.5 shell 4.50 5.00 2379 124 0 0 0 0 7 60 56 1 . 0 5.2 17.0 shell 5.00 5.50 2764 22 0 0 0 0 0 2 19 1 . 0 0.8 12.2 shell 5.50 6.00 3216 1 0 0 0 0 0 0 1 0 . 0 0.0 9.1 shell 6.00 6.50 3594 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1 shell 6.50 7.00 4111 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 shell 7.00 7.50 4404 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7 shell 7.50 8.00 4905 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9 shell 8.00 8.50 5225 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3 shell 8.50 9.00 5624 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9 sums . . 40523 1157 0 7 72 144 296 387 245 6 . 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 7 MET 6 14 25 11 44.0 0.7 . 1 8 THR 4 19 20 11 55.0 1.4 >sigma 1 9 GLU 5 17 13 11 84.6 3.3 >sigma 1 10 TYR 6 12 42 7 16.7 -1.1 >sigma 1 11 LYS 7 16 43 11 25.6 -0.5 . 1 12 LEU 7 13 60 9 15.0 -1.2 >sigma 1 13 VAL 5 13 49 8 16.3 -1.1 >sigma 1 14 VAL 5 15 45 8 17.8 -1.0 >sigma 1 15 VAL 5 14 41 10 24.4 -0.6 . 1 16 GLY 3 6 25 5 20.0 -0.9 . 1 17 ALA 3 14 20 10 50.0 1.1 >sigma 1 18 GLY 3 8 10 6 60.0 1.7 >sigma 1 19 GLY 3 2 10 2 20.0 -0.9 . 1 20 VAL 5 20 50 15 30.0 -0.2 . 1 21 GLY 3 11 17 7 41.2 0.5 . 1 22 LYS 7 6 54 6 11.1 -1.5 >sigma 1 23 SER 4 8 18 5 27.8 -0.4 . 1 24 ALA 3 8 31 8 25.8 -0.5 . 1 25 LEU 7 12 63 10 15.9 -1.1 >sigma 1 26 THR 4 14 37 12 32.4 -0.1 . 1 27 ILE 6 23 52 15 28.8 -0.3 . 1 28 GLN 7 15 45 10 22.2 -0.7 . 1 29 LEU 7 8 44 8 18.2 -1.0 . 1 30 ILE 6 24 58 18 31.0 -0.2 . 1 31 GLN 7 17 26 12 46.2 0.8 . 1 32 ASN 6 5 11 3 27.3 -0.4 . 1 33 HIS 6 11 13 6 46.2 0.8 . 1 34 PHE 7 11 33 6 18.2 -1.0 . 1 35 VAL 5 14 37 8 21.6 -0.8 . 1 36 ASP 4 8 10 6 60.0 1.7 >sigma 1 37 GLU 5 8 10 7 70.0 2.4 >sigma 1 38 TYR 6 3 18 3 16.7 -1.1 >sigma 1 39 ASP 4 9 13 7 53.8 1.3 >sigma 1 40 PRO 5 5 11 4 36.4 0.2 . 1 41 SER 4 6 10 5 50.0 1.1 >sigma 1 42 ILE 6 13 20 11 55.0 1.4 >sigma 1 43 GLU 5 8 12 6 50.0 1.1 >sigma 1 44 ASP 4 5 9 3 33.3 -0.0 . 1 45 SER 4 14 15 9 60.0 1.7 >sigma 1 46 TYR 6 12 36 6 16.7 -1.1 >sigma 1 47 ARG 7 15 22 12 54.5 1.4 >sigma 1 48 LYS 7 15 34 12 35.3 0.1 . 1 49 GLN 7 20 30 14 46.7 0.8 . 1 50 VAL 5 19 42 15 35.7 0.1 . 1 51 VAL 5 17 21 10 47.6 0.9 . 1 52 ILE 6 27 45 16 35.6 0.1 . 1 53 ASP 4 5 12 2 16.7 -1.1 >sigma 1 54 GLY 3 7 8 3 37.5 0.3 . 1 55 GLU 5 9 10 5 50.0 1.1 >sigma 1 56 THR 4 25 23 18 78.3 2.9 >sigma 1 57 CYS 4 24 26 17 65.4 2.1 >sigma 1 58 LEU 7 23 49 16 32.7 -0.1 . 1 59 LEU 7 18 54 11 20.4 -0.9 . 1 60 ASP 4 20 23 12 52.2 1.2 >sigma 1 61 ILE 6 20 60 16 26.7 -0.4 . 1 62 LEU 7 19 47 13 27.7 -0.4 . 1 63 ASP 4 10 20 7 35.0 0.1 . 1 64 THR 4 15 24 4 16.7 -1.1 >sigma 1 65 ALA 3 15 11 7 63.6 1.9 >sigma 1 66 GLY 3 8 9 3 33.3 -0.0 . 1 67 GLN 7 4 9 3 33.3 -0.0 . 1 68 GLU 5 2 12 2 16.7 -1.1 >sigma 1 69 GLU 5 3 9 3 33.3 -0.0 . 1 70 TYR 6 10 20 7 35.0 0.1 . 1 71 SER 4 7 13 4 30.8 -0.2 . 1 72 ALA 3 2 13 2 15.4 -1.2 >sigma 1 73 MET 6 5 24 4 16.7 -1.1 >sigma 1 74 ARG 7 5 35 3 8.6 -1.6 >sigma 1 75 ASP 4 7 16 7 43.8 0.7 . 1 76 GLN 7 8 24 8 33.3 -0.0 . 1 77 TYR 6 13 42 9 21.4 -0.8 . 1 78 MET 6 17 58 13 22.4 -0.7 . 1 79 ARG 7 14 23 10 43.5 0.6 . 1 80 THR 4 13 21 7 33.3 -0.0 . 1 81 GLY 3 13 19 5 26.3 -0.5 . 1 82 GLU 5 20 25 11 44.0 0.7 . 1 83 GLY 3 22 27 14 51.9 1.2 >sigma 1 84 PHE 7 19 68 10 14.7 -1.2 >sigma 1 85 LEU 7 18 62 11 17.7 -1.0 >sigma 1 86 CYS 4 23 28 16 57.1 1.5 >sigma 1 87 VAL 5 10 47 8 17.0 -1.1 >sigma 1 88 PHE 7 18 65 12 18.5 -1.0 . 1 89 ALA 3 21 38 14 36.8 0.2 . 1 90 ILE 6 28 48 21 43.8 0.7 . 1 91 ASN 6 25 29 13 44.8 0.7 . 1 92 ASN 6 12 23 6 26.1 -0.5 . 1 93 THR 4 18 17 9 52.9 1.3 >sigma 1 94 LYS 7 9 17 6 35.3 0.1 . 1 95 SER 4 13 30 8 26.7 -0.4 . 1 96 PHE 7 26 58 18 31.0 -0.2 . 1 97 GLU 5 9 19 7 36.8 0.2 . 1 98 ASP 4 12 30 8 26.7 -0.4 . 1 99 ILE 6 19 61 15 24.6 -0.6 . 1 100 HIS 6 15 27 12 44.4 0.7 . 1 101 GLN 7 17 31 11 35.5 0.1 . 1 102 TYR 6 13 51 9 17.6 -1.0 >sigma 1 103 ARG 7 19 46 10 21.7 -0.8 . 1 104 GLU 5 6 21 4 19.0 -0.9 . 1 105 GLN 7 8 29 3 10.3 -1.5 >sigma 1 106 ILE 6 34 67 27 40.3 0.4 . 1 107 LYS 7 15 43 10 23.3 -0.7 . 1 108 ARG 7 4 17 3 17.6 -1.0 >sigma 1 109 VAL 5 18 42 14 33.3 -0.0 . 1 110 LYS 7 15 53 13 24.5 -0.6 . 1 111 ASP 4 10 9 6 66.7 2.1 >sigma 1 112 SER 4 12 11 5 45.5 0.8 . 1 113 ASP 4 5 12 3 25.0 -0.6 . 1 114 ASP 4 4 7 1 14.3 -1.2 >sigma 1 115 VAL 5 12 33 8 24.2 -0.6 . 1 116 PRO 5 8 38 6 15.8 -1.1 >sigma 1 117 MET 6 17 48 12 25.0 -0.6 . 1 118 VAL 5 18 70 14 20.0 -0.9 . 1 119 LEU 7 26 72 20 27.8 -0.4 . 1 120 VAL 5 16 58 10 17.2 -1.1 >sigma 1 121 GLY 3 4 25 3 12.0 -1.4 >sigma 1 122 ASN 6 16 43 9 20.9 -0.8 . 1 123 LYS 7 9 43 6 14.0 -1.3 >sigma 1 124 CYS 4 11 14 7 50.0 1.1 >sigma 1 125 ASP 4 5 15 2 13.3 -1.3 >sigma 1 126 LEU 7 9 32 5 15.6 -1.2 >sigma 1 127 ALA 3 9 11 4 36.4 0.2 . 1 128 ALA 3 17 16 11 68.8 2.3 >sigma 1 129 ARG 7 22 27 14 51.9 1.2 >sigma 1 130 THR 4 19 16 8 50.0 1.1 >sigma 1 131 VAL 5 25 51 20 39.2 0.4 . 1 132 GLU 5 15 24 10 41.7 0.5 . 1 133 SER 4 8 14 5 35.7 0.1 . 1 134 ARG 7 8 20 5 25.0 -0.6 . 1 135 GLN 7 16 34 10 29.4 -0.3 . 1 136 ALA 3 14 30 8 26.7 -0.4 . 1 137 GLN 7 16 32 12 37.5 0.3 . 1 138 ASP 4 13 16 10 62.5 1.9 >sigma 1 139 LEU 7 17 46 13 28.3 -0.3 . 1 140 ALA 3 30 35 19 54.3 1.3 >sigma 1 141 ARG 7 10 20 7 35.0 0.1 . 1 142 SER 4 9 16 5 31.3 -0.1 . 1 143 TYR 6 18 44 12 27.3 -0.4 . 1 144 GLY 3 13 12 8 66.7 2.1 >sigma 1 145 ILE 6 31 53 20 37.7 0.3 . 1 146 PRO 5 9 28 7 25.0 -0.6 . 1 147 TYR 6 15 49 10 20.4 -0.8 . 1 148 ILE 6 31 49 17 34.7 0.1 . 1 149 GLU 5 8 17 4 23.5 -0.6 . 1 150 THR 4 20 37 13 35.1 0.1 . 1 151 SER 4 17 31 10 32.3 -0.1 . 1 152 ALA 3 13 32 10 31.3 -0.1 . 1 153 LYS 7 7 23 6 26.1 -0.5 . 1 154 THR 4 13 17 6 35.3 0.1 . 1 155 ARG 7 7 26 2 7.7 -1.7 >sigma 1 156 GLN 7 13 16 7 43.8 0.7 . 1 157 GLY 3 13 16 7 43.8 0.7 . 1 158 VAL 5 20 58 16 27.6 -0.4 . 1 159 GLU 5 20 30 13 43.3 0.6 . 1 160 ASP 4 23 23 16 69.6 2.3 >sigma 1 161 ALA 3 33 37 20 54.1 1.3 >sigma 1 162 PHE 7 19 57 13 22.8 -0.7 . 1 163 TYR 6 19 37 12 32.4 -0.1 . 1 164 THR 4 12 31 12 38.7 0.3 . 1 165 LEU 7 16 74 12 16.2 -1.1 >sigma 1 166 VAL 5 22 43 14 32.6 -0.1 . 1 167 ARG 7 10 23 8 34.8 0.1 . 1 168 GLU 5 4 33 2 6.1 -1.8 >sigma 1 169 ILE 6 32 65 21 32.3 -0.1 . 1 170 ARG 7 11 23 7 30.4 -0.2 . 1 171 GLN 7 6 11 3 27.3 -0.4 . 1 172 HIS 6 8 12 4 33.3 -0.0 . stop_ save_
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