NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
376487 | 1fls | 4679 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1fls save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 1 _NOE_completeness_stats.Residue_count 169 _NOE_completeness_stats.Total_atom_count 2482 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 846 _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 52.0 _NOE_completeness_stats.Constraint_unexpanded_count 2426 _NOE_completeness_stats.Constraint_count 2426 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2138 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 89 _NOE_completeness_stats.Constraint_intraresidue_count 473 _NOE_completeness_stats.Constraint_surplus_count 45 _NOE_completeness_stats.Constraint_observed_count 1819 _NOE_completeness_stats.Constraint_expected_count 2103 _NOE_completeness_stats.Constraint_matched_count 1093 _NOE_completeness_stats.Constraint_unmatched_count 726 _NOE_completeness_stats.Constraint_exp_nonobs_count 1010 _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 620 650 413 63.5 1.0 >sigma medium-range 412 466 224 48.1 -0.4 . long-range 787 987 456 46.2 -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 14 7 0 1 0 1 1 0 0 0 . 4 50.0 50.0 shell 2.00 2.50 247 175 0 55 0 18 9 12 24 0 . 57 70.9 69.7 shell 2.50 3.00 438 264 0 31 7 43 3 25 49 3 . 103 60.3 63.8 shell 3.00 3.50 570 298 0 0 2 24 4 26 95 4 . 143 52.3 58.6 shell 3.50 4.00 834 349 0 0 0 6 5 13 169 5 . 151 41.8 52.0 shell 4.00 4.50 1456 356 0 0 0 0 0 1 175 2 . 178 24.5 40.7 shell 4.50 5.00 1933 237 0 0 0 0 0 0 77 0 . 160 12.3 30.7 shell 5.00 5.50 2234 113 0 0 0 0 0 0 14 0 . 99 5.1 23.3 shell 5.50 6.00 2599 18 0 0 0 0 0 0 0 0 . 18 0.7 17.6 shell 6.00 6.50 2881 2 0 0 0 0 0 0 0 0 . 2 0.1 13.8 shell 6.50 7.00 3280 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0 shell 7.00 7.50 3533 0 0 0 0 0 0 0 0 0 . 0 0.0 9.1 shell 7.50 8.00 3919 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6 shell 8.00 8.50 4297 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4 shell 8.50 9.00 4738 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5 sums . . 32973 1819 0 87 9 92 22 77 603 14 . 915 . . 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 THR 4 9 14 7 50.0 -0.0 . 1 8 LEU 7 8 26 7 26.9 -1.0 >sigma 1 9 LYS 7 21 24 12 50.0 -0.0 . 1 10 TRP 10 44 52 27 51.9 0.1 . 1 11 SER 4 5 7 2 28.6 -1.0 . 1 12 LYS 7 22 33 17 51.5 0.1 . 1 13 MET 6 31 23 16 69.6 0.9 . 1 14 ASN 6 14 15 11 73.3 1.0 >sigma 1 15 LEU 7 65 49 38 77.6 1.2 >sigma 1 16 THR 4 32 28 19 67.9 0.8 . 1 17 TYR 6 21 51 15 29.4 -0.9 . 1 18 ARG 7 23 43 12 27.9 -1.0 . 1 19 ILE 6 38 44 24 54.5 0.2 . 1 20 VAL 5 30 30 22 73.3 1.0 >sigma 1 21 ASN 6 19 28 15 53.6 0.1 . 1 22 TYR 6 35 37 25 67.6 0.8 . 1 23 THR 4 27 33 19 57.6 0.3 . 1 24 PRO 5 9 10 7 70.0 0.9 . 1 25 ASP 4 20 22 16 72.7 1.0 . 1 26 MET 6 43 43 29 67.4 0.8 . 1 27 THR 4 14 15 7 46.7 -0.2 . 1 28 HIS 6 14 22 11 50.0 -0.0 . 1 29 SER 4 15 15 9 60.0 0.4 . 1 30 GLU 5 24 26 13 50.0 -0.0 . 1 31 VAL 5 62 51 39 76.5 1.2 >sigma 1 32 GLU 5 30 35 18 51.4 0.0 . 1 33 LYS 7 20 34 13 38.2 -0.5 . 1 34 ALA 3 41 31 25 80.6 1.3 >sigma 1 35 PHE 7 56 52 36 69.2 0.8 . 1 36 LYS 7 15 29 8 27.6 -1.0 >sigma 1 37 LYS 7 32 37 17 45.9 -0.2 . 1 38 ALA 3 45 31 27 87.1 1.6 >sigma 1 39 PHE 7 25 46 16 34.8 -0.7 . 1 40 LYS 7 26 20 13 65.0 0.7 . 1 41 VAL 5 51 37 25 67.6 0.8 . 1 42 TRP 10 65 70 43 61.4 0.5 . 1 43 SER 4 25 18 12 66.7 0.7 . 1 44 ASP 4 21 16 12 75.0 1.1 >sigma 1 45 VAL 5 35 37 22 59.5 0.4 . 1 46 THR 4 34 29 21 72.4 1.0 . 1 47 PRO 5 15 13 8 61.5 0.5 . 1 48 LEU 7 57 43 28 65.1 0.7 . 1 49 ASN 6 15 11 10 90.9 1.8 >sigma 1 50 PHE 7 42 46 23 50.0 -0.0 . 1 51 THR 4 26 17 10 58.8 0.4 . 1 52 ARG 7 20 26 5 19.2 -1.4 >sigma 1 53 LEU 7 31 32 14 43.8 -0.3 . 1 54 HIS 6 7 11 3 27.3 -1.0 >sigma 1 55 ASP 4 12 14 6 42.9 -0.3 . 1 56 GLY 3 5 9 3 33.3 -0.8 . 1 57 ILE 6 12 12 7 58.3 0.4 . 1 58 ALA 3 32 27 18 66.7 0.7 . 1 59 ASP 4 22 18 13 72.2 1.0 . 1 60 ILE 6 43 46 26 56.5 0.3 . 1 61 MET 6 34 28 18 64.3 0.6 . 1 62 ILE 6 54 48 38 79.2 1.3 >sigma 1 63 SER 4 24 25 17 68.0 0.8 . 1 64 PHE 7 15 53 9 17.0 -1.5 >sigma 1 65 GLY 3 11 13 7 53.8 0.2 . 1 66 ILE 6 21 21 11 52.4 0.1 . 1 67 LYS 7 16 31 13 41.9 -0.4 . 1 68 GLU 5 7 17 7 41.2 -0.4 . 1 69 HIS 6 2 17 2 11.8 -1.7 >sigma 1 70 GLY 3 0 6 0 0.0 -2.2 >sigma 1 71 ASP 4 0 17 0 0.0 -2.2 >sigma 1 72 PHE 7 0 13 0 0.0 -2.2 >sigma 1 73 TYR 6 0 17 0 0.0 -2.2 >sigma 1 74 PRO 5 5 13 4 30.8 -0.9 . 1 75 PHE 7 19 35 11 31.4 -0.8 . 1 76 ASP 4 9 9 7 77.8 1.2 >sigma 1 77 GLY 3 6 9 4 44.4 -0.3 . 1 78 PRO 5 2 16 2 12.5 -1.7 >sigma 1 79 SER 4 10 11 6 54.5 0.2 . 1 80 GLY 3 7 5 4 80.0 1.3 >sigma 1 81 LEU 7 18 25 10 40.0 -0.5 . 1 82 LEU 7 32 38 18 47.4 -0.1 . 1 83 ALA 3 30 28 18 64.3 0.6 . 1 84 HIS 6 16 22 8 36.4 -0.6 . 1 85 ALA 3 22 17 14 82.4 1.4 >sigma 1 86 PHE 7 9 19 4 21.1 -1.3 >sigma 1 87 PRO 5 0 13 0 0.0 -2.2 >sigma 1 88 PRO 5 4 25 2 8.0 -1.9 >sigma 1 89 GLY 3 4 11 1 9.1 -1.8 >sigma 1 90 PRO 5 0 11 0 0.0 -2.2 >sigma 1 91 ASN 6 0 11 0 0.0 -2.2 >sigma 1 92 TYR 6 3 11 2 18.2 -1.4 >sigma 1 93 GLY 3 5 20 3 15.0 -1.6 >sigma 1 94 GLY 3 12 20 7 35.0 -0.7 . 1 95 ASP 4 14 18 11 61.1 0.5 . 1 96 ALA 3 27 24 21 87.5 1.7 >sigma 1 97 HIS 6 11 24 10 41.7 -0.4 . 1 98 PHE 7 47 59 33 55.9 0.2 . 1 99 ASP 4 19 22 15 68.2 0.8 . 1 100 ASP 4 21 21 13 61.9 0.5 . 1 101 ASP 4 14 15 9 60.0 0.4 . 1 102 GLU 5 20 30 14 46.7 -0.2 . 1 103 THR 4 22 12 11 91.7 1.8 >sigma 1 104 TRP 10 53 62 34 54.8 0.2 . 1 105 THR 4 32 27 20 74.1 1.1 >sigma 1 106 SER 4 10 13 6 46.2 -0.2 . 1 107 SER 4 5 11 3 27.3 -1.0 >sigma 1 108 SER 4 5 11 3 27.3 -1.0 >sigma 1 109 LYS 7 12 17 9 52.9 0.1 . 1 110 GLY 3 12 10 8 80.0 1.3 >sigma 1 111 TYR 6 36 35 19 54.3 0.2 . 1 112 ASN 6 29 33 13 39.4 -0.5 . 1 113 LEU 7 66 55 40 72.7 1.0 . 1 114 PHE 7 65 60 39 65.0 0.7 . 1 115 LEU 7 59 56 32 57.1 0.3 . 1 116 VAL 5 50 51 30 58.8 0.4 . 1 117 ALA 3 42 35 25 71.4 0.9 . 1 118 ALA 3 37 31 23 74.2 1.1 >sigma 1 119 HIS 6 31 26 14 53.8 0.2 . 1 120 GLU 5 26 31 15 48.4 -0.1 . 1 121 PHE 7 32 46 21 45.7 -0.2 . 1 122 GLY 3 22 27 14 51.9 0.1 . 1 123 HIS 6 26 25 18 72.0 1.0 . 1 124 SER 4 17 16 9 56.3 0.3 . 1 125 LEU 7 41 48 29 60.4 0.4 . 1 126 GLY 3 10 12 7 58.3 0.4 . 1 127 LEU 7 58 53 30 56.6 0.3 . 1 128 ASP 4 10 10 8 80.0 1.3 >sigma 1 129 HIS 6 13 22 9 40.9 -0.4 . 1 130 SER 4 18 22 13 59.1 0.4 . 1 131 LYS 7 13 10 8 80.0 1.3 >sigma 1 132 ASP 4 22 17 13 76.5 1.2 >sigma 1 133 PRO 5 12 15 5 33.3 -0.8 . 1 134 GLY 3 11 11 8 72.7 1.0 . 1 135 ALA 3 24 30 13 43.3 -0.3 . 1 136 LEU 7 30 43 16 37.2 -0.6 . 1 137 MET 6 31 46 20 43.5 -0.3 . 1 138 PHE 7 23 42 15 35.7 -0.7 . 1 139 PRO 5 4 23 3 13.0 -1.7 >sigma 1 140 ILE 6 17 24 10 41.7 -0.4 . 1 141 TYR 6 43 33 21 63.6 0.6 . 1 142 THR 4 17 12 8 66.7 0.7 . 1 143 TYR 6 30 27 12 44.4 -0.3 . 1 144 THR 4 14 23 6 26.1 -1.1 >sigma 1 145 GLY 3 6 9 3 33.3 -0.8 . 1 146 LYS 7 11 38 3 7.9 -1.9 >sigma 1 147 SER 4 0 11 0 0.0 -2.2 >sigma 1 148 HIS 6 0 7 0 0.0 -2.2 >sigma 1 149 PHE 7 27 34 13 38.2 -0.5 . 1 150 MET 6 13 11 6 54.5 0.2 . 1 151 LEU 7 45 46 24 52.2 0.1 . 1 152 PRO 5 7 30 5 16.7 -1.5 >sigma 1 153 ASP 4 16 15 10 66.7 0.7 . 1 154 ASP 4 19 19 14 73.7 1.0 >sigma 1 155 ASP 4 26 31 17 54.8 0.2 . 1 156 VAL 5 42 39 25 64.1 0.6 . 1 157 GLN 7 24 21 16 76.2 1.1 >sigma 1 158 GLY 3 18 14 9 64.3 0.6 . 1 159 ILE 6 48 63 32 50.8 0.0 . 1 160 GLN 7 16 30 12 40.0 -0.5 . 1 161 SER 4 9 10 7 70.0 0.9 . 1 162 LEU 7 46 40 24 60.0 0.4 . 1 163 TYR 6 51 42 26 61.9 0.5 . 1 164 GLY 3 9 7 6 85.7 1.6 >sigma stop_ save_
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