NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
523151 | 2l5v | 17286 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l5v save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 150 _NOE_completeness_stats.Total_atom_count 2187 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 775 _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 40.0 _NOE_completeness_stats.Constraint_unexpanded_count 1235 _NOE_completeness_stats.Constraint_count 1737 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1684 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 56 _NOE_completeness_stats.Constraint_intraresidue_count 204 _NOE_completeness_stats.Constraint_surplus_count 196 _NOE_completeness_stats.Constraint_observed_count 1281 _NOE_completeness_stats.Constraint_expected_count 1547 _NOE_completeness_stats.Constraint_matched_count 619 _NOE_completeness_stats.Constraint_unmatched_count 662 _NOE_completeness_stats.Constraint_exp_nonobs_count 928 _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 440 679 335 49.3 0.9 . medium-range 432 392 150 38.3 -0.0 . long-range 409 476 134 28.2 -0.9 . 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 10 8 0 0 0 4 0 4 0 0 . 0 80.0 80.0 shell 2.00 2.50 132 91 0 1 0 46 0 38 0 3 . 3 68.9 69.7 shell 2.50 3.00 277 159 0 1 0 62 0 81 0 9 . 6 57.4 61.6 shell 3.00 3.50 412 162 0 0 0 22 0 99 0 10 . 31 39.3 50.5 shell 3.50 4.00 716 199 0 0 0 21 0 107 0 26 . 45 27.8 40.0 shell 4.00 4.50 1096 203 0 0 0 20 0 81 0 47 . 55 18.5 31.1 shell 4.50 5.00 1547 133 0 0 0 8 0 54 0 32 . 39 8.6 22.8 shell 5.00 5.50 1927 111 0 0 0 9 0 40 0 23 . 39 5.8 17.4 shell 5.50 6.00 2291 58 0 0 0 6 0 22 0 10 . 20 2.5 13.4 shell 6.00 6.50 2392 28 0 0 0 3 0 7 0 8 . 10 1.2 10.7 shell 6.50 7.00 2476 20 0 0 0 4 0 9 0 2 . 5 0.8 8.8 shell 7.00 7.50 2759 8 0 0 0 3 0 1 0 2 . 2 0.3 7.4 shell 7.50 8.00 2921 2 0 0 0 2 0 0 0 0 . 0 0.1 6.2 shell 8.00 8.50 3175 3 0 0 0 3 0 0 0 0 . 0 0.1 5.4 shell 8.50 9.00 3381 3 0 0 0 2 0 1 0 0 . 0 0.1 4.7 sums . . 25512 1188 0 2 0 215 0 544 0 172 . 255 . . 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 GLY 3 0 2 0 0.0 -2.1 >sigma 1 2 SER 4 0 5 0 0.0 -2.1 >sigma 1 3 GLN 7 1 13 1 7.7 -1.7 >sigma 1 4 PRO 5 4 10 3 30.0 -0.5 . 1 5 ILE 6 8 15 4 26.7 -0.7 . 1 6 GLN 7 7 11 4 36.4 -0.2 . 1 7 LEU 7 11 18 4 22.2 -1.0 . 1 8 SER 4 9 11 5 45.5 0.3 . 1 9 ASP 4 7 9 3 33.3 -0.4 . 1 10 LEU 7 21 16 7 43.8 0.2 . 1 11 GLN 7 13 18 9 50.0 0.5 . 1 12 SER 4 7 12 6 50.0 0.5 . 1 13 ILE 6 19 16 8 50.0 0.5 . 1 14 LEU 7 15 19 8 42.1 0.1 . 1 15 ALA 3 8 9 4 44.4 0.2 . 1 16 THR 4 9 9 4 44.4 0.2 . 1 17 MET 6 6 9 3 33.3 -0.4 . 1 18 ASN 6 4 7 3 42.9 0.1 . 1 19 VAL 5 3 8 3 37.5 -0.1 . 1 20 PRO 5 9 9 3 33.3 -0.4 . 1 21 ALA 3 14 6 4 66.7 1.4 >sigma 1 22 GLY 3 6 6 2 33.3 -0.4 . 1 23 PRO 5 2 7 2 28.6 -0.6 . 1 24 ALA 3 4 6 4 66.7 1.4 >sigma 1 25 GLY 3 3 6 2 33.3 -0.4 . 1 26 GLY 3 7 6 1 16.7 -1.2 >sigma 1 27 GLN 7 22 8 4 50.0 0.5 . 1 28 GLN 7 12 11 5 45.5 0.3 . 1 29 VAL 5 11 19 5 26.3 -0.7 . 1 30 ASP 4 9 9 5 55.6 0.8 . 1 31 LEU 7 39 62 15 24.2 -0.8 . 1 32 ALA 3 21 27 12 44.4 0.2 . 1 33 SER 4 16 12 9 75.0 1.9 >sigma 1 34 VAL 5 32 42 19 45.2 0.3 . 1 35 LEU 7 40 67 22 32.8 -0.4 . 1 36 THR 4 18 15 10 66.7 1.4 >sigma 1 37 PRO 5 17 29 12 41.4 0.1 . 1 38 GLU 5 20 20 11 55.0 0.8 . 1 39 ILE 6 35 36 17 47.2 0.4 . 1 40 MET 6 31 48 15 31.3 -0.5 . 1 41 ALA 3 41 36 22 61.1 1.1 >sigma 1 42 PRO 5 11 21 6 28.6 -0.6 . 1 43 ILE 6 36 42 17 40.5 0.0 . 1 44 LEU 7 45 47 19 40.4 0.0 . 1 45 ALA 3 26 19 15 78.9 2.1 >sigma 1 46 ASN 6 24 26 10 38.5 -0.1 . 1 47 ALA 3 12 11 8 72.7 1.7 >sigma 1 48 ASP 4 22 27 10 37.0 -0.2 . 1 49 VAL 5 35 50 18 36.0 -0.2 . 1 50 GLN 7 23 25 16 64.0 1.3 >sigma 1 51 GLU 5 17 22 8 36.4 -0.2 . 1 52 ARG 7 22 33 12 36.4 -0.2 . 1 53 LEU 7 49 54 20 37.0 -0.2 . 1 54 LEU 7 9 26 4 15.4 -1.3 >sigma 1 55 PRO 5 6 21 3 14.3 -1.4 >sigma 1 56 TYR 6 29 33 16 48.5 0.4 . 1 57 LEU 7 30 25 9 36.0 -0.2 . 1 58 PRO 5 9 32 6 18.8 -1.1 >sigma 1 59 SER 4 5 7 4 57.1 0.9 . 1 60 GLY 3 5 6 3 50.0 0.5 . 1 61 GLU 5 9 9 7 77.8 2.0 >sigma 1 62 SER 4 10 11 8 72.7 1.7 >sigma 1 63 LEU 7 6 28 4 14.3 -1.4 >sigma 1 64 PRO 5 9 24 3 12.5 -1.5 >sigma 1 65 GLN 7 10 9 2 22.2 -1.0 . 1 66 THR 4 17 18 7 38.9 -0.1 . 1 67 ALA 3 20 22 14 63.6 1.2 >sigma 1 68 ASP 4 19 14 9 64.3 1.3 >sigma 1 69 GLU 5 19 25 7 28.0 -0.6 . 1 70 ILE 6 44 54 24 44.4 0.2 . 1 71 GLN 7 19 27 10 37.0 -0.2 . 1 72 ASN 6 10 12 4 33.3 -0.4 . 1 73 THR 4 8 16 2 12.5 -1.5 >sigma 1 74 LEU 7 0 14 0 0.0 -2.1 >sigma 1 75 THR 4 0 9 0 0.0 -2.1 >sigma 1 76 SER 4 0 14 0 0.0 -2.1 >sigma 1 77 PRO 5 0 12 0 0.0 -2.1 >sigma 1 78 GLN 7 4 19 1 5.3 -1.9 >sigma 1 79 PHE 7 14 37 7 18.9 -1.1 >sigma 1 80 GLN 7 17 23 11 47.8 0.4 . 1 81 GLN 7 15 25 9 36.0 -0.2 . 1 82 ALA 3 20 24 11 45.8 0.3 . 1 83 LEU 7 44 56 24 42.9 0.1 . 1 84 GLY 3 11 16 8 50.0 0.5 . 1 85 MET 6 33 33 19 57.6 0.9 . 1 86 PHE 7 25 53 15 28.3 -0.6 . 1 87 SER 4 16 27 8 29.6 -0.6 . 1 88 ALA 3 18 16 9 56.3 0.9 . 1 89 ALA 3 34 27 15 55.6 0.8 . 1 90 LEU 7 52 51 23 45.1 0.3 . 1 91 ALA 3 25 26 14 53.8 0.7 . 1 92 SER 4 20 11 8 72.7 1.7 >sigma 1 93 GLY 3 14 10 4 40.0 -0.0 . 1 94 GLN 7 13 16 4 25.0 -0.8 . 1 95 LEU 7 39 53 14 26.4 -0.7 . 1 96 GLY 3 23 20 12 60.0 1.1 >sigma 1 97 PRO 5 8 11 5 45.5 0.3 . 1 98 LEU 7 24 38 10 26.3 -0.7 . 1 99 MET 6 35 48 16 33.3 -0.4 . 1 100 CYS 4 16 19 8 42.1 0.1 . 1 101 GLN 7 15 18 7 38.9 -0.1 . 1 102 PHE 7 26 23 8 34.8 -0.3 . 1 103 GLY 3 8 11 5 45.5 0.3 . 1 104 LEU 7 24 42 11 26.2 -0.7 . 1 105 PRO 5 15 21 7 33.3 -0.4 . 1 106 ALA 3 23 13 11 84.6 2.4 >sigma 1 107 GLU 5 25 22 14 63.6 1.2 >sigma 1 108 ALA 3 30 35 15 42.9 0.1 . 1 109 VAL 5 47 37 21 56.8 0.9 . 1 110 GLU 5 27 22 11 50.0 0.5 . 1 111 ALA 3 36 31 24 77.4 2.0 >sigma 1 112 ALA 3 35 34 13 38.2 -0.1 . 1 113 ASN 6 26 23 13 56.5 0.9 . 1 114 LYS 7 18 17 8 47.1 0.4 . 1 115 GLY 3 16 19 5 26.3 -0.7 . 1 116 ASP 4 21 20 10 50.0 0.5 . 1 117 VAL 5 45 39 14 35.9 -0.2 . 1 118 GLU 5 22 21 8 38.1 -0.1 . 1 119 ALA 3 18 20 12 60.0 1.1 >sigma 1 120 PHE 7 44 60 22 36.7 -0.2 . 1 121 ALA 3 44 33 21 63.6 1.2 >sigma 1 122 LYS 7 31 18 13 72.2 1.7 >sigma 1 123 ALA 3 37 26 16 61.5 1.1 >sigma 1 124 MET 6 29 42 14 33.3 -0.4 . 1 125 GLN 7 31 27 15 55.6 0.8 . 1 126 ASN 6 17 11 8 72.7 1.7 >sigma 1 127 ASN 6 12 13 6 46.2 0.3 . 1 128 ALA 3 15 14 7 50.0 0.5 . 1 129 LYS 7 15 9 6 66.7 1.4 >sigma 1 130 PRO 5 7 8 5 62.5 1.2 >sigma 1 131 GLU 5 5 7 3 42.9 0.1 . 1 132 GLN 7 12 8 4 50.0 0.5 . 1 133 LYS 7 10 9 4 44.4 0.2 . 1 134 GLU 5 7 9 3 33.3 -0.4 . 1 135 GLY 3 3 7 3 42.9 0.1 . 1 136 ASP 4 2 6 2 33.3 -0.4 . 1 137 THR 4 7 6 3 50.0 0.5 . 1 138 LYS 7 6 8 3 37.5 -0.1 . 1 139 ASP 4 5 9 3 33.3 -0.4 . 1 140 LYS 7 14 9 4 44.4 0.2 . 1 141 LYS 7 9 8 4 50.0 0.5 . 1 142 ASP 4 11 5 3 60.0 1.1 >sigma 1 143 GLU 5 2 7 1 14.3 -1.4 >sigma 1 144 GLU 5 0 11 0 0.0 -2.1 >sigma 1 145 GLU 5 6 8 1 12.5 -1.5 >sigma 1 146 ASP 4 3 10 2 20.0 -1.1 >sigma 1 147 MET 6 2 10 2 20.0 -1.1 >sigma 1 148 SER 4 2 8 2 25.0 -0.8 . 1 149 LEU 7 1 8 1 12.5 -1.5 >sigma 1 150 ASP 4 0 4 0 0.0 -2.1 >sigma stop_ save_
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