NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
518564 | 2lgr | 15593 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lgr 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 2403 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 839 _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 40.6 _NOE_completeness_stats.Constraint_unexpanded_count 1922 _NOE_completeness_stats.Constraint_count 1922 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2289 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 18 _NOE_completeness_stats.Constraint_intraresidue_count 707 _NOE_completeness_stats.Constraint_surplus_count 139 _NOE_completeness_stats.Constraint_observed_count 1058 _NOE_completeness_stats.Constraint_expected_count 2155 _NOE_completeness_stats.Constraint_matched_count 875 _NOE_completeness_stats.Constraint_unmatched_count 183 _NOE_completeness_stats.Constraint_exp_nonobs_count 1280 _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 366 656 307 46.8 0.9 . medium-range 194 455 158 34.7 -0.8 . long-range 498 1044 410 39.3 -0.1 . 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 19 16 0 5 5 4 2 0 0 0 . 0 84.2 84.2 shell 2.00 2.50 209 163 0 8 79 58 14 4 0 0 . 0 78.0 78.5 shell 2.50 3.00 408 262 0 7 65 127 51 11 1 0 . 0 64.2 69.3 shell 3.00 3.50 575 209 0 0 25 80 80 20 4 0 . 0 36.3 53.7 shell 3.50 4.00 944 225 0 0 4 63 112 42 4 0 . 0 23.8 40.6 shell 4.00 4.50 1471 155 0 0 1 18 75 56 5 0 . 0 10.5 28.4 shell 4.50 5.00 2047 23 0 0 0 0 6 17 0 0 . 0 1.1 18.6 shell 5.00 5.50 2569 5 0 0 0 0 1 4 0 0 . 0 0.2 12.8 shell 5.50 6.00 3018 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4 shell 6.00 6.50 3332 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3 shell 6.50 7.00 3644 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 shell 7.00 7.50 4001 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8 shell 7.50 8.00 4341 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 shell 8.00 8.50 4681 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4 shell 8.50 9.00 4927 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9 sums . . 36186 1058 0 20 179 350 341 154 14 0 . 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 9 GLU 5 1 4 1 25.0 -1.0 >sigma 1 10 ALA 3 2 7 2 28.6 -0.8 . 1 11 SER 4 2 6 2 33.3 -0.5 . 1 12 SER 4 3 6 3 50.0 0.5 . 1 13 LEU 7 3 6 3 50.0 0.5 . 1 14 ASN 6 3 6 3 50.0 0.5 . 1 15 GLU 5 6 7 6 85.7 2.7 >sigma 1 16 ASP 4 7 9 7 77.8 2.2 >sigma 1 17 PRO 5 8 9 7 77.8 2.2 >sigma 1 18 GLU 5 7 8 6 75.0 2.0 >sigma 1 19 GLY 3 4 9 4 44.4 0.2 . 1 20 SER 4 4 8 4 50.0 0.5 . 1 21 ARG 7 7 31 7 22.6 -1.2 >sigma 1 22 ILE 6 26 53 17 32.1 -0.6 . 1 23 THR 4 16 17 12 70.6 1.8 >sigma 1 24 TYR 6 14 25 11 44.0 0.1 . 1 25 VAL 5 17 24 11 45.8 0.2 . 1 26 LYS 7 10 8 5 62.5 1.3 >sigma 1 27 GLY 3 6 9 5 55.6 0.8 . 1 28 ASP 4 10 12 9 75.0 2.0 >sigma 1 29 LEU 7 27 47 19 40.4 -0.1 . 1 30 PHE 7 22 41 17 41.5 -0.0 . 1 31 ALA 3 8 13 7 53.8 0.7 . 1 32 CYS 4 9 16 7 43.8 0.1 . 1 33 PRO 5 9 13 8 61.5 1.2 >sigma 1 34 LYS 7 6 12 6 50.0 0.5 . 1 35 THR 4 8 10 7 70.0 1.7 >sigma 1 36 ASP 4 11 18 8 44.4 0.2 . 1 37 SER 4 15 33 12 36.4 -0.3 . 1 38 LEU 7 28 54 20 37.0 -0.3 . 1 39 ALA 3 24 34 22 64.7 1.4 >sigma 1 40 HIS 6 12 31 10 32.3 -0.6 . 1 41 CYS 4 11 24 11 45.8 0.2 . 1 42 ILE 6 27 53 23 43.4 0.1 . 1 43 SER 4 19 26 16 61.5 1.2 >sigma 1 44 GLU 5 17 31 17 54.8 0.8 . 1 45 ASP 4 9 22 7 31.8 -0.6 . 1 46 CYS 4 9 28 8 28.6 -0.8 . 1 47 ARG 7 3 24 3 12.5 -1.8 >sigma 1 48 MET 6 9 31 7 22.6 -1.2 >sigma 1 49 GLY 3 1 9 1 11.1 -1.9 >sigma 1 50 ALA 3 8 14 7 50.0 0.5 . 1 51 GLY 3 2 10 2 20.0 -1.3 >sigma 1 52 ILE 6 24 51 19 37.3 -0.3 . 1 53 ALA 3 15 28 11 39.3 -0.2 . 1 54 VAL 5 13 40 13 32.5 -0.6 . 1 55 LEU 7 16 41 13 31.7 -0.6 . 1 56 PHE 7 25 63 21 33.3 -0.5 . 1 57 LYS 7 9 35 8 22.9 -1.2 >sigma 1 58 LYS 7 7 25 7 28.0 -0.8 . 1 59 LYS 7 9 30 9 30.0 -0.7 . 1 60 PHE 7 11 42 10 23.8 -1.1 >sigma 1 61 GLY 3 4 11 3 27.3 -0.9 . 1 62 GLY 3 3 20 3 15.0 -1.6 >sigma 1 63 VAL 5 12 39 10 25.6 -1.0 . 1 64 GLN 7 14 25 12 48.0 0.4 . 1 65 GLU 5 12 25 10 40.0 -0.1 . 1 66 LEU 7 28 56 25 44.6 0.2 . 1 67 LEU 7 16 27 13 48.1 0.4 . 1 68 ASN 6 13 17 10 58.8 1.0 >sigma 1 69 GLN 7 11 27 10 37.0 -0.3 . 1 70 GLN 7 6 10 4 40.0 -0.1 . 1 71 LYS 7 9 29 6 20.7 -1.3 >sigma 1 72 LYS 7 13 20 10 50.0 0.5 . 1 73 SER 4 14 20 12 60.0 1.1 >sigma 1 74 GLY 3 8 21 7 33.3 -0.5 . 1 75 GLU 5 14 26 12 46.2 0.3 . 1 76 VAL 5 36 56 28 50.0 0.5 . 1 77 ALA 3 19 36 16 44.4 0.2 . 1 78 VAL 5 20 35 17 48.6 0.4 . 1 79 LEU 7 33 53 26 49.1 0.4 . 1 80 LYS 7 11 21 8 38.1 -0.2 . 1 81 ARG 7 7 26 4 15.4 -1.6 >sigma 1 82 ASP 4 3 11 3 27.3 -0.9 . 1 83 GLY 3 3 7 3 42.9 0.1 . 1 84 ARG 7 6 36 4 11.1 -1.9 >sigma 1 85 TYR 6 19 45 16 35.6 -0.4 . 1 86 ILE 6 25 63 22 34.9 -0.4 . 1 87 TYR 6 34 57 30 52.6 0.7 . 1 88 TYR 6 33 63 28 44.4 0.2 . 1 89 LEU 7 35 66 26 39.4 -0.1 . 1 90 ILE 6 43 63 32 50.8 0.5 . 1 91 THR 4 15 30 13 43.3 0.1 . 1 92 LYS 7 9 24 6 25.0 -1.0 >sigma 1 93 LYS 7 11 27 10 37.0 -0.3 . 1 94 ARG 7 18 37 15 40.5 -0.1 . 1 95 ALA 3 9 23 8 34.8 -0.4 . 1 96 SER 4 3 11 3 27.3 -0.9 . 1 97 HIS 6 18 32 12 37.5 -0.3 . 1 98 LYS 7 4 12 2 16.7 -1.5 >sigma 1 99 PRO 5 8 26 8 30.8 -0.7 . 1 100 THR 4 17 20 14 70.0 1.7 >sigma 1 101 TYR 6 24 34 21 61.8 1.2 >sigma 1 102 GLU 5 10 19 10 52.6 0.7 . 1 103 ASN 6 16 27 13 48.1 0.4 . 1 104 LEU 7 18 53 16 30.2 -0.7 . 1 105 GLN 7 18 37 17 45.9 0.3 . 1 106 LYS 7 11 27 10 37.0 -0.3 . 1 107 SER 4 15 32 9 28.1 -0.8 . 1 108 LEU 7 23 70 21 30.0 -0.7 . 1 109 GLU 5 15 29 13 44.8 0.2 . 1 110 ALA 3 13 22 12 54.5 0.8 . 1 111 MET 6 29 60 25 41.7 -0.0 . 1 112 LYS 7 19 55 14 25.5 -1.0 . 1 113 SER 4 7 23 7 30.4 -0.7 . 1 114 HIS 6 26 36 21 58.3 1.0 >sigma 1 115 CYS 4 18 27 15 55.6 0.8 . 1 116 LEU 7 12 31 10 32.3 -0.6 . 1 117 LYS 7 13 24 10 41.7 -0.0 . 1 118 ASN 6 11 25 10 40.0 -0.1 . 1 119 GLY 3 1 10 1 10.0 -1.9 >sigma 1 120 VAL 5 16 38 15 39.5 -0.1 . 1 121 THR 4 11 18 9 50.0 0.5 . 1 122 ASP 4 13 17 12 70.6 1.8 >sigma 1 123 LEU 7 31 53 22 41.5 -0.0 . 1 124 SER 4 27 25 17 68.0 1.6 >sigma 1 125 MET 6 32 50 27 54.0 0.7 . 1 126 PRO 5 15 39 15 38.5 -0.2 . 1 127 ARG 7 5 14 4 28.6 -0.8 . 1 128 ILE 6 17 47 16 34.0 -0.5 . 1 129 GLY 3 4 10 4 40.0 -0.1 . 1 130 CYS 4 1 7 1 14.3 -1.7 >sigma 1 131 GLY 3 0 7 0 0.0 -2.5 >sigma 1 132 LEU 7 2 12 0 0.0 -2.5 >sigma 1 133 ASP 4 1 9 1 11.1 -1.9 >sigma 1 134 ARG 7 4 10 4 40.0 -0.1 . 1 135 LEU 7 28 28 20 71.4 1.8 >sigma 1 136 GLN 7 16 25 13 52.0 0.6 . 1 137 TRP 10 29 44 20 45.5 0.2 . 1 138 GLU 5 4 17 4 23.5 -1.1 >sigma 1 139 ASN 6 16 29 15 51.7 0.6 . 1 140 VAL 5 17 52 17 32.7 -0.6 . 1 141 SER 4 19 22 12 54.5 0.8 . 1 142 ALA 3 9 16 8 50.0 0.5 . 1 143 MET 6 24 47 23 48.9 0.4 . 1 144 ILE 6 23 68 19 27.9 -0.8 . 1 145 GLU 5 9 28 8 28.6 -0.8 . 1 146 GLU 5 10 22 9 40.9 -0.1 . 1 147 VAL 5 22 48 22 45.8 0.2 . 1 148 PHE 7 26 64 24 37.5 -0.3 . 1 149 GLU 5 6 16 6 37.5 -0.3 . 1 150 ALA 3 6 11 6 54.5 0.8 . 1 151 THR 4 9 28 9 32.1 -0.6 . 1 152 ASP 4 3 8 3 37.5 -0.3 . 1 153 ILE 6 23 60 21 35.0 -0.4 . 1 154 LYS 7 9 15 8 53.3 0.7 . 1 155 ILE 6 28 59 23 39.0 -0.2 . 1 156 THR 4 22 23 15 65.2 1.4 >sigma 1 157 VAL 5 33 52 25 48.1 0.4 . 1 158 TYR 6 33 44 25 56.8 0.9 . 1 159 THR 4 15 18 8 44.4 0.2 . 1 160 LEU 7 4 3 3 100.0 3.5 >sigma stop_ save_
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