NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
590127 | 2mzz | 25509 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mzz save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 181 _NOE_completeness_stats.Total_atom_count 2938 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1034 _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 32.5 _NOE_completeness_stats.Constraint_unexpanded_count 1484 _NOE_completeness_stats.Constraint_count 1484 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2267 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 66 _NOE_completeness_stats.Constraint_intraresidue_count 558 _NOE_completeness_stats.Constraint_surplus_count 9 _NOE_completeness_stats.Constraint_observed_count 851 _NOE_completeness_stats.Constraint_expected_count 2258 _NOE_completeness_stats.Constraint_matched_count 733 _NOE_completeness_stats.Constraint_unmatched_count 118 _NOE_completeness_stats.Constraint_exp_nonobs_count 1525 _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 332 812 320 39.4 0.9 . medium-range 182 500 159 31.8 -0.1 . long-range 337 946 254 26.8 -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 38 23 0 1 5 4 0 8 0 2 . 3 60.5 60.5 shell 2.00 2.50 223 121 0 8 27 22 21 13 5 6 . 19 54.3 55.2 shell 2.50 3.00 425 211 0 21 52 45 30 26 12 6 . 19 49.6 51.7 shell 3.00 3.50 591 179 0 0 23 48 37 23 12 12 . 24 30.3 41.8 shell 3.50 4.00 981 199 0 0 0 60 41 37 24 18 . 19 20.3 32.5 shell 4.00 4.50 1462 83 0 0 0 0 12 15 17 15 . 24 5.7 21.9 shell 4.50 5.00 2175 29 0 0 0 0 0 3 3 5 . 18 1.3 14.3 shell 5.00 5.50 2790 6 0 0 0 0 0 0 0 0 . 6 0.2 9.8 shell 5.50 6.00 3062 0 0 0 0 0 0 0 0 0 . 0 0.0 7.2 shell 6.00 6.50 3552 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6 shell 6.50 7.00 4039 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 shell 7.00 7.50 4469 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6 shell 7.50 8.00 4889 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0 shell 8.00 8.50 5430 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5 shell 8.50 9.00 5732 0 0 0 0 0 0 0 0 0 . 0 0.0 2.1 sums . . 39858 851 0 30 107 179 141 125 73 64 . 132 . . 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 2 3 2 66.7 2.0 >sigma 1 2 ASP 4 2 7 2 28.6 -0.0 . 1 3 PRO 5 0 19 0 0.0 -1.5 >sigma 1 4 ASP 4 5 9 5 55.6 1.4 >sigma 1 5 THR 4 9 16 8 50.0 1.1 >sigma 1 6 PHE 7 17 61 10 16.4 -0.7 . 1 7 SER 4 2 17 2 11.8 -0.9 . 1 8 TYR 6 9 21 9 42.9 0.7 . 1 9 ASN 6 10 16 10 62.5 1.7 >sigma 1 10 PHE 7 18 44 17 38.6 0.5 . 1 11 ASN 6 5 15 5 33.3 0.2 . 1 12 ASN 6 8 42 8 19.0 -0.5 . 1 13 ARG 7 7 33 6 18.2 -0.6 . 1 14 PRO 5 0 9 0 0.0 -1.5 >sigma 1 15 ILE 6 0 11 0 0.0 -1.5 >sigma 1 16 LEU 7 0 13 0 0.0 -1.5 >sigma 1 17 SER 4 0 7 0 0.0 -1.5 >sigma 1 18 ARG 7 0 8 0 0.0 -1.5 >sigma 1 19 ARG 7 0 9 0 0.0 -1.5 >sigma 1 20 ASN 6 0 8 0 0.0 -1.5 >sigma 1 21 THR 4 0 7 0 0.0 -1.5 >sigma 1 22 VAL 5 0 6 0 0.0 -1.5 >sigma 1 23 TRP 10 0 18 0 0.0 -1.5 >sigma 1 24 LEU 7 24 49 14 28.6 -0.0 . 1 25 CYS 4 11 31 10 32.3 0.2 . 1 26 TYR 6 28 53 23 43.4 0.7 . 1 27 GLU 5 8 29 7 24.1 -0.3 . 1 28 VAL 5 26 47 20 42.6 0.7 . 1 29 LYS 7 11 36 10 27.8 -0.1 . 1 30 THR 4 14 17 12 70.6 2.2 >sigma 1 31 LYS 7 11 30 10 33.3 0.2 . 1 32 GLY 3 5 12 5 41.7 0.7 . 1 33 PRO 5 0 7 0 0.0 -1.5 >sigma 1 34 SER 4 2 7 2 28.6 -0.0 . 1 35 ARG 7 2 9 2 22.2 -0.4 . 1 36 PRO 5 0 10 0 0.0 -1.5 >sigma 1 37 PRO 5 0 8 0 0.0 -1.5 >sigma 1 38 LEU 7 3 9 3 33.3 0.2 . 1 39 ASP 4 5 9 5 55.6 1.4 >sigma 1 40 ALA 3 3 13 3 23.1 -0.3 . 1 41 LYS 7 2 7 1 14.3 -0.8 . 1 42 ILE 6 8 39 7 17.9 -0.6 . 1 43 PHE 7 12 21 9 42.9 0.7 . 1 44 ARG 7 7 26 6 23.1 -0.3 . 1 45 GLY 3 8 12 7 58.3 1.5 >sigma 1 46 GLN 7 11 27 10 37.0 0.4 . 1 47 VAL 5 7 30 5 16.7 -0.6 . 1 48 TYR 6 0 11 0 0.0 -1.5 >sigma 1 49 SER 4 0 9 0 0.0 -1.5 >sigma 1 50 GLU 5 1 7 1 14.3 -0.8 . 1 51 ASP 4 1 6 1 16.7 -0.6 . 1 52 LYS 7 3 7 3 42.9 0.7 . 1 53 TYR 6 11 22 9 40.9 0.6 . 1 54 HIS 6 2 8 2 25.0 -0.2 . 1 55 PRO 5 0 9 0 0.0 -1.5 >sigma 1 56 GLU 5 1 20 1 5.0 -1.2 >sigma 1 57 MET 6 13 30 12 40.0 0.6 . 1 58 ARG 7 12 18 10 55.6 1.4 >sigma 1 59 PHE 7 29 49 23 46.9 0.9 . 1 60 LEU 7 29 44 26 59.1 1.6 >sigma 1 61 SER 4 10 12 8 66.7 2.0 >sigma 1 62 LEU 7 20 42 18 42.9 0.7 . 1 63 VAL 5 25 37 19 51.4 1.2 >sigma 1 64 SER 4 7 13 7 53.8 1.3 >sigma 1 65 LYS 7 5 17 5 29.4 0.0 . 1 66 TRP 10 13 40 9 22.5 -0.3 . 1 67 LYS 7 0 8 0 0.0 -1.5 >sigma 1 68 LEU 7 0 9 0 0.0 -1.5 >sigma 1 69 HIS 6 0 7 0 0.0 -1.5 >sigma 1 70 ARG 7 1 6 1 16.7 -0.6 . 1 71 ASP 4 4 8 4 50.0 1.1 >sigma 1 72 GLN 7 3 10 3 30.0 0.1 . 1 73 GLU 5 1 28 0 0.0 -1.5 >sigma 1 74 TYR 6 22 31 16 51.6 1.2 >sigma 1 75 GLU 5 12 23 10 43.5 0.8 . 1 76 VAL 5 33 47 26 55.3 1.4 >sigma 1 77 THR 4 19 22 13 59.1 1.6 >sigma 1 78 TRP 10 41 67 29 43.3 0.7 . 1 79 TYR 6 26 42 21 50.0 1.1 >sigma 1 80 ILE 6 11 48 5 10.4 -1.0 . 1 81 SER 4 0 14 0 0.0 -1.5 >sigma 1 82 TRP 10 0 9 0 0.0 -1.5 >sigma 1 83 SER 4 0 8 0 0.0 -1.5 >sigma 1 84 PRO 5 0 8 0 0.0 -1.5 >sigma 1 85 CYS 4 0 11 0 0.0 -1.5 >sigma 1 86 THR 4 8 26 8 30.8 0.1 . 1 87 LYS 7 7 19 7 36.8 0.4 . 1 88 CYS 4 7 19 7 36.8 0.4 . 1 89 ALA 3 12 27 12 44.4 0.8 . 1 90 ARG 7 11 26 11 42.3 0.7 . 1 91 ASP 4 9 17 9 52.9 1.2 >sigma 1 92 MET 6 7 49 7 14.3 -0.8 . 1 93 ALA 3 11 33 11 33.3 0.2 . 1 94 THR 4 7 22 7 31.8 0.1 . 1 95 PHE 7 38 65 33 50.8 1.1 >sigma 1 96 LEU 7 28 72 24 33.3 0.2 . 1 97 GLN 7 7 24 7 29.2 0.0 . 1 98 GLU 5 4 19 4 21.1 -0.4 . 1 99 ASN 6 5 31 5 16.1 -0.7 . 1 100 THR 4 4 19 4 21.1 -0.4 . 1 101 HIS 6 0 11 0 0.0 -1.5 >sigma 1 102 VAL 5 20 47 17 36.2 0.4 . 1 103 THR 4 14 18 11 61.1 1.7 >sigma 1 104 LEU 7 40 74 25 33.8 0.2 . 1 105 THR 4 21 28 18 64.3 1.8 >sigma 1 106 ILE 6 22 70 20 28.6 -0.0 . 1 107 PHE 7 34 68 30 44.1 0.8 . 1 108 VAL 5 11 29 8 27.6 -0.1 . 1 109 ALA 3 9 23 7 30.4 0.1 . 1 110 ARG 7 3 11 3 27.3 -0.1 . 1 111 LEU 7 3 16 3 18.8 -0.5 . 1 112 TYR 6 0 7 0 0.0 -1.5 >sigma 1 113 TYR 6 0 8 0 0.0 -1.5 >sigma 1 114 ALA 3 0 7 0 0.0 -1.5 >sigma 1 115 TRP 10 0 7 0 0.0 -1.5 >sigma 1 116 ASP 4 0 8 0 0.0 -1.5 >sigma 1 117 PRO 5 0 10 0 0.0 -1.5 >sigma 1 118 ASP 4 4 10 3 30.0 0.1 . 1 119 TYR 6 13 26 13 50.0 1.1 >sigma 1 120 GLN 7 8 37 8 21.6 -0.4 . 1 121 GLU 5 7 25 6 24.0 -0.3 . 1 122 ALA 3 9 23 9 39.1 0.5 . 1 123 LEU 7 12 50 12 24.0 -0.3 . 1 124 ARG 7 8 24 8 33.3 0.2 . 1 125 SER 4 8 17 8 47.1 0.9 . 1 126 LEU 7 11 62 10 16.1 -0.7 . 1 127 ALA 3 9 26 9 34.6 0.3 . 1 128 GLN 7 8 16 8 50.0 1.1 >sigma 1 129 ALA 3 13 27 13 48.1 1.0 . 1 130 GLY 3 5 12 5 41.7 0.7 . 1 131 ALA 3 12 40 11 27.5 -0.1 . 1 132 THR 4 14 26 12 46.2 0.9 . 1 133 ILE 6 9 53 8 15.1 -0.7 . 1 134 LYS 7 14 32 12 37.5 0.4 . 1 135 ILE 6 19 59 17 28.8 -0.0 . 1 136 MET 6 13 46 11 23.9 -0.3 . 1 137 ASN 6 19 30 14 46.7 0.9 . 1 138 TYR 6 22 49 19 38.8 0.5 . 1 139 ASP 4 14 18 12 66.7 2.0 >sigma 1 140 GLU 5 26 49 25 51.0 1.1 >sigma 1 141 PHE 7 28 72 25 34.7 0.3 . 1 142 GLN 7 11 27 11 40.7 0.6 . 1 143 HIS 6 9 24 9 37.5 0.4 . 1 144 CYS 4 13 26 12 46.2 0.9 . 1 145 TRP 10 30 63 23 36.5 0.4 . 1 146 SER 4 6 15 6 40.0 0.6 . 1 147 LYS 7 9 33 9 27.3 -0.1 . 1 148 PHE 7 16 39 13 33.3 0.2 . 1 149 VAL 5 29 35 19 54.3 1.3 >sigma 1 150 TYR 6 7 10 7 70.0 2.1 >sigma 1 151 SER 4 8 21 8 38.1 0.5 . 1 152 GLN 7 3 6 3 50.0 1.1 >sigma 1 153 GLY 3 4 9 4 44.4 0.8 . 1 154 ALA 3 4 19 4 21.1 -0.4 . 1 155 PRO 5 0 5 0 0.0 -1.5 >sigma 1 156 PHE 7 18 38 13 34.2 0.3 . 1 157 GLN 7 2 8 2 25.0 -0.2 . 1 158 PRO 5 0 30 0 0.0 -1.5 >sigma 1 159 TRP 10 30 56 26 46.4 0.9 . 1 160 ASP 4 6 17 4 23.5 -0.3 . 1 161 GLY 3 6 15 5 33.3 0.2 . 1 162 LEU 7 45 81 37 45.7 0.9 . 1 163 ASP 4 9 27 8 29.6 0.0 . 1 164 GLU 5 6 24 6 25.0 -0.2 . 1 165 HIS 6 7 21 7 33.3 0.2 . 1 166 SER 4 7 30 7 23.3 -0.3 . 1 167 GLN 7 6 21 6 28.6 -0.0 . 1 168 ALA 3 7 15 7 46.7 0.9 . 1 169 LEU 7 12 48 12 25.0 -0.2 . 1 170 SER 4 13 32 12 37.5 0.4 . 1 171 GLY 3 5 10 5 50.0 1.1 >sigma 1 172 ARG 7 8 22 8 36.4 0.4 . 1 173 LEU 7 16 49 16 32.7 0.2 . 1 174 GLY 3 9 18 9 50.0 1.1 >sigma 1 175 GLU 5 8 23 8 34.8 0.3 . 1 176 ILE 6 11 32 11 34.4 0.3 . 1 177 LEU 7 9 45 9 20.0 -0.5 . 1 178 ARG 7 6 25 5 20.0 -0.5 . 1 179 HIS 6 3 11 2 18.2 -0.6 . 1 180 SER 4 0 3 0 0.0 -1.5 >sigma stop_ save_
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