NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
561607 | 2ls6 | 17694 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ls6 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 21 _NOE_completeness_stats.Residue_count 164 _NOE_completeness_stats.Total_atom_count 2540 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 890 _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 35.3 _NOE_completeness_stats.Constraint_unexpanded_count 1745 _NOE_completeness_stats.Constraint_count 1814 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2433 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 69 _NOE_completeness_stats.Constraint_intraresidue_count 0 _NOE_completeness_stats.Constraint_surplus_count 136 _NOE_completeness_stats.Constraint_observed_count 1609 _NOE_completeness_stats.Constraint_expected_count 2340 _NOE_completeness_stats.Constraint_matched_count 827 _NOE_completeness_stats.Constraint_unmatched_count 782 _NOE_completeness_stats.Constraint_exp_nonobs_count 1513 _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 637 683 381 55.8 1.0 >sigma medium-range 150 274 66 24.1 -0.6 . long-range 822 1383 380 27.5 -0.4 . 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 52 30 0 0 6 0 0 0 9 0 . 15 57.7 57.7 shell 2.00 2.50 303 196 0 0 40 0 0 0 107 0 . 49 64.7 63.7 shell 2.50 3.00 401 178 0 0 24 0 0 0 91 0 . 63 44.4 53.4 shell 3.00 3.50 566 186 0 0 8 0 0 0 71 0 . 107 32.9 44.6 shell 3.50 4.00 1018 237 0 0 0 0 0 0 85 0 . 152 23.3 35.3 shell 4.00 4.50 1471 279 0 0 0 0 0 0 53 0 . 226 19.0 29.0 shell 4.50 5.00 2106 215 0 0 0 0 0 0 54 0 . 161 10.2 22.3 shell 5.00 5.50 2565 133 0 0 0 0 0 0 17 0 . 116 5.2 17.1 shell 5.50 6.00 2916 97 0 0 0 0 0 0 2 0 . 95 3.3 13.6 shell 6.00 6.50 3252 49 0 0 0 0 0 0 0 0 . 49 1.5 10.9 shell 6.50 7.00 3715 9 0 0 0 0 0 0 0 0 . 9 0.2 8.8 shell 7.00 7.50 4117 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2 shell 7.50 8.00 4410 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 shell 8.00 8.50 4659 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1 shell 8.50 9.00 4970 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 sums . . 36521 1609 0 0 78 0 0 0 489 0 . 1,042 . . 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 -1.7 >sigma 1 2 GLY 3 0 7 0 0.0 -1.7 >sigma 1 3 SER 4 0 7 0 0.0 -1.7 >sigma 1 4 SER 4 0 8 0 0.0 -1.7 >sigma 1 5 HIS 6 0 8 0 0.0 -1.7 >sigma 1 6 HIS 6 0 8 0 0.0 -1.7 >sigma 1 7 HIS 6 0 8 0 0.0 -1.7 >sigma 1 8 HIS 6 0 8 0 0.0 -1.7 >sigma 1 9 HIS 6 0 8 0 0.0 -1.7 >sigma 1 10 HIS 6 0 8 0 0.0 -1.7 >sigma 1 11 SER 4 0 8 0 0.0 -1.7 >sigma 1 12 SER 4 0 8 0 0.0 -1.7 >sigma 1 13 GLY 3 0 7 0 0.0 -1.7 >sigma 1 14 LEU 7 0 7 0 0.0 -1.7 >sigma 1 15 VAL 5 0 9 0 0.0 -1.7 >sigma 1 16 PRO 5 0 9 0 0.0 -1.7 >sigma 1 17 ARG 7 0 9 0 0.0 -1.7 >sigma 1 18 GLY 3 0 8 0 0.0 -1.7 >sigma 1 19 SER 4 0 7 0 0.0 -1.7 >sigma 1 20 HIS 6 0 8 0 0.0 -1.7 >sigma 1 21 MET 6 1 9 1 11.1 -1.2 >sigma 1 22 ALA 3 2 9 1 11.1 -1.2 >sigma 1 23 SER 4 2 7 1 14.3 -1.0 >sigma 1 24 ASP 4 3 9 1 11.1 -1.2 >sigma 1 25 PRO 5 3 8 2 25.0 -0.5 . 1 26 ASN 6 6 8 5 62.5 1.4 >sigma 1 27 ARG 7 6 9 5 55.6 1.1 >sigma 1 28 ILE 6 15 39 8 20.5 -0.7 . 1 29 ILE 6 20 21 11 52.4 0.9 . 1 30 ALA 3 16 24 13 54.2 1.0 . 1 31 THR 4 24 21 7 33.3 -0.1 . 1 32 TYR 6 60 67 39 58.2 1.2 >sigma 1 33 ILE 6 45 70 22 31.4 -0.2 . 1 34 SER 4 28 30 17 56.7 1.1 >sigma 1 35 ASN 6 17 23 12 52.2 0.9 . 1 36 ARG 7 10 34 6 17.6 -0.9 . 1 37 GLN 7 5 6 4 66.7 1.6 >sigma 1 38 ASP 4 9 24 5 20.8 -0.7 . 1 39 ALA 3 9 7 4 57.1 1.1 >sigma 1 40 PRO 5 13 28 4 14.3 -1.0 >sigma 1 41 THR 4 25 28 13 46.4 0.6 . 1 42 GLY 3 11 10 6 60.0 1.3 >sigma 1 43 ASN 6 7 19 3 15.8 -0.9 . 1 44 PRO 5 21 47 11 23.4 -0.6 . 1 45 ASP 4 11 20 9 45.0 0.5 . 1 46 ASN 6 27 45 15 33.3 -0.1 . 1 47 ILE 6 54 70 29 41.4 0.3 . 1 48 PHE 7 26 40 13 32.5 -0.1 . 1 49 ASP 4 10 7 5 71.4 1.9 >sigma 1 50 ASN 6 15 10 4 40.0 0.3 . 1 51 ASN 6 12 14 3 21.4 -0.7 . 1 52 ALA 3 10 20 5 25.0 -0.5 . 1 53 SER 4 8 14 6 42.9 0.4 . 1 54 THR 4 20 28 10 35.7 0.1 . 1 55 GLU 5 17 15 8 53.3 0.9 . 1 56 LEU 7 51 56 21 37.5 0.1 . 1 57 VAL 5 45 53 25 47.2 0.6 . 1 58 TYR 6 27 48 14 29.2 -0.3 . 1 59 LYS 7 38 34 20 58.8 1.2 >sigma 1 60 ASN 6 7 21 5 23.8 -0.5 . 1 61 PRO 5 10 16 5 31.3 -0.2 . 1 62 ASN 6 17 17 9 52.9 0.9 . 1 63 ARG 7 13 23 6 26.1 -0.4 . 1 64 ILE 6 15 31 4 12.9 -1.1 >sigma 1 65 ASP 4 11 10 5 50.0 0.8 . 1 66 VAL 5 18 24 10 41.7 0.4 . 1 67 GLY 3 10 17 5 29.4 -0.3 . 1 68 THR 4 18 35 7 20.0 -0.7 . 1 69 TYR 6 45 58 19 32.8 -0.1 . 1 70 VAL 5 32 60 20 33.3 -0.1 . 1 71 GLY 3 20 34 15 44.1 0.5 . 1 72 VAL 5 38 66 24 36.4 0.1 . 1 73 LYS 7 29 43 19 44.2 0.5 . 1 74 TYR 6 47 61 32 52.5 0.9 . 1 75 SER 4 17 18 8 44.4 0.5 . 1 76 ASN 6 11 23 5 21.7 -0.6 . 1 77 PRO 5 2 18 1 5.6 -1.5 >sigma 1 78 ILE 6 26 50 17 34.0 -0.0 . 1 79 THR 4 11 15 6 40.0 0.3 . 1 80 LEU 7 29 65 11 16.9 -0.9 . 1 81 ASN 6 15 20 7 35.0 0.0 . 1 82 ASN 6 30 27 10 37.0 0.1 . 1 83 VAL 5 28 64 17 26.6 -0.4 . 1 84 GLU 5 33 36 18 50.0 0.8 . 1 85 PHE 7 68 76 35 46.1 0.6 . 1 86 LEU 7 34 28 14 50.0 0.8 . 1 87 MET 6 26 41 7 17.1 -0.9 . 1 88 GLY 3 12 13 6 46.2 0.6 . 1 89 ALA 3 21 29 9 31.0 -0.2 . 1 90 ASN 6 12 36 2 5.6 -1.5 >sigma 1 91 SER 4 16 12 6 50.0 0.8 . 1 92 ASN 6 14 14 8 57.1 1.1 >sigma 1 93 PRO 5 10 13 7 53.8 1.0 . 1 94 ASN 6 11 15 10 66.7 1.6 >sigma 1 95 ASP 4 16 24 9 37.5 0.1 . 1 96 THR 4 21 24 10 41.7 0.4 . 1 97 MET 6 32 54 11 20.4 -0.7 . 1 98 GLN 7 26 40 14 35.0 0.0 . 1 99 LYS 7 36 37 16 43.2 0.4 . 1 100 ALA 3 29 35 17 48.6 0.7 . 1 101 LYS 7 16 42 8 19.0 -0.8 . 1 102 ILE 6 45 84 25 29.8 -0.2 . 1 103 GLN 7 31 52 18 34.6 0.0 . 1 104 TYR 6 55 58 26 44.8 0.5 . 1 105 THR 4 36 38 22 57.9 1.2 >sigma 1 106 VAL 5 36 32 20 62.5 1.4 >sigma 1 107 ASP 4 10 22 7 31.8 -0.1 . 1 108 GLY 3 11 25 7 28.0 -0.3 . 1 109 ARG 7 13 27 8 29.6 -0.2 . 1 110 GLU 5 18 24 10 41.7 0.4 . 1 111 TRP 10 53 64 29 45.3 0.5 . 1 112 ILE 6 33 17 11 64.7 1.5 >sigma 1 113 ASP 4 15 13 6 46.2 0.6 . 1 114 LEU 7 25 74 14 18.9 -0.8 . 1 115 GLU 5 12 46 7 15.2 -1.0 . 1 116 GLU 5 13 12 5 41.7 0.4 . 1 117 GLY 3 9 12 5 41.7 0.4 . 1 118 VAL 5 32 35 14 40.0 0.3 . 1 119 GLU 5 24 31 11 35.5 0.0 . 1 120 TYR 6 44 76 27 35.5 0.0 . 1 121 THR 4 21 41 11 26.8 -0.4 . 1 122 MET 6 20 17 9 52.9 0.9 . 1 123 PRO 5 30 47 14 29.8 -0.2 . 1 124 GLY 3 9 8 5 62.5 1.4 >sigma 1 125 ALA 3 19 22 12 54.5 1.0 >sigma 1 126 ILE 6 66 62 37 59.7 1.3 >sigma 1 127 LYS 7 35 28 13 46.4 0.6 . 1 128 VAL 5 27 43 12 27.9 -0.3 . 1 129 GLU 5 23 11 8 72.7 1.9 >sigma 1 130 ASN 6 11 8 6 75.0 2.0 >sigma 1 131 LEU 7 27 41 8 19.5 -0.8 . 1 132 ASP 4 8 8 2 25.0 -0.5 . 1 133 LEU 7 21 16 6 37.5 0.1 . 1 134 LYS 7 16 23 8 34.8 0.0 . 1 135 VAL 5 49 45 22 48.9 0.7 . 1 136 ARG 7 20 46 14 30.4 -0.2 . 1 137 GLY 3 18 30 11 36.7 0.1 . 1 138 VAL 5 43 67 21 31.3 -0.2 . 1 139 ARG 7 23 75 15 20.0 -0.7 . 1 140 LEU 7 47 74 27 36.5 0.1 . 1 141 ILE 6 38 46 21 45.7 0.6 . 1 142 ALA 3 31 36 15 41.7 0.4 . 1 143 THR 4 16 17 9 52.9 0.9 . 1 144 GLU 5 19 24 9 37.5 0.1 . 1 145 ALA 3 19 36 10 27.8 -0.3 . 1 146 ARG 7 29 30 13 43.3 0.4 . 1 147 GLU 5 8 17 6 35.3 0.0 . 1 148 ASN 6 12 19 8 42.1 0.4 . 1 149 THR 4 27 26 11 42.3 0.4 . 1 150 TRP 10 48 45 24 53.3 0.9 . 1 151 LEU 7 29 49 13 26.5 -0.4 . 1 152 GLY 3 15 30 10 33.3 -0.1 . 1 153 VAL 5 17 55 8 14.5 -1.0 >sigma 1 154 ARG 7 24 20 10 50.0 0.8 . 1 155 ASP 4 27 28 14 50.0 0.8 . 1 156 ILE 6 52 62 24 38.7 0.2 . 1 157 ASN 6 19 17 7 41.2 0.3 . 1 158 VAL 5 24 38 15 39.5 0.2 . 1 159 ASN 6 18 27 9 33.3 -0.1 . 1 160 LYS 7 10 8 7 87.5 2.7 >sigma 1 161 LYS 7 8 6 5 83.3 2.5 >sigma 1 162 GLU 5 8 6 3 50.0 0.8 . 1 163 ASP 4 8 10 5 50.0 0.8 . 1 164 SER 4 3 4 3 75.0 2.0 >sigma stop_ save_
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