NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
382286 | 1jcu | 5051 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jcu save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 208 _NOE_completeness_stats.Total_atom_count 3219 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1116 _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 26.6 _NOE_completeness_stats.Constraint_unexpanded_count 1413 _NOE_completeness_stats.Constraint_count 1413 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2297 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 2 _NOE_completeness_stats.Constraint_intraresidue_count 444 _NOE_completeness_stats.Constraint_surplus_count 11 _NOE_completeness_stats.Constraint_observed_count 956 _NOE_completeness_stats.Constraint_expected_count 2290 _NOE_completeness_stats.Constraint_matched_count 608 _NOE_completeness_stats.Constraint_unmatched_count 348 _NOE_completeness_stats.Constraint_exp_nonobs_count 1682 _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 486 900 388 43.1 1.0 >sigma medium-range 185 439 57 13.0 -0.6 . long-range 285 951 163 17.1 -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 28 7 0 0 1 1 2 1 0 2 . 0 25.0 25.0 shell 2.00 2.50 210 105 0 3 57 9 18 10 1 7 . 0 50.0 47.1 shell 2.50 3.00 422 159 0 2 60 25 38 16 9 9 . 0 37.7 41.1 shell 3.00 3.50 590 145 0 0 12 17 57 31 13 15 . 0 24.6 33.3 shell 3.50 4.00 1040 192 0 0 1 11 62 55 36 27 . 0 18.5 26.6 shell 4.00 4.50 1681 180 0 0 0 1 23 44 54 58 . 0 10.7 19.8 shell 4.50 5.00 2273 97 0 0 0 0 0 16 44 37 . 0 4.3 14.2 shell 5.00 5.50 2937 64 0 0 0 0 0 2 24 38 . 0 2.2 10.3 shell 5.50 6.00 3456 7 0 0 0 0 0 0 0 7 . 0 0.2 7.6 shell 6.00 6.50 3718 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 shell 6.50 7.00 4234 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6 shell 7.00 7.50 4506 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 shell 7.50 8.00 5090 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2 shell 8.00 8.50 5416 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7 shell 8.50 9.00 5839 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3 sums . . 41440 956 0 5 131 64 200 175 181 200 . 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 1 MET 6 3 4 3 75.0 2.6 >sigma 1 2 LEU 7 6 8 5 62.5 1.9 >sigma 1 3 ILE 6 7 8 4 50.0 1.2 >sigma 1 4 ARG 7 5 8 4 50.0 1.2 >sigma 1 5 LYS 7 7 9 5 55.6 1.5 >sigma 1 6 ILE 6 7 12 7 58.3 1.7 >sigma 1 7 THR 4 8 10 6 60.0 1.7 >sigma 1 8 ARG 7 3 7 2 28.6 0.0 . 1 9 LYS 7 0 9 0 0.0 -1.5 >sigma 1 10 ASN 6 0 9 0 0.0 -1.5 >sigma 1 11 PRO 5 0 9 0 0.0 -1.5 >sigma 1 12 SER 4 0 8 0 0.0 -1.5 >sigma 1 13 PRO 5 6 24 3 12.5 -0.8 . 1 14 ASP 4 10 13 8 61.5 1.8 >sigma 1 15 VAL 5 19 41 11 26.8 -0.1 . 1 16 LEU 7 20 42 12 28.6 0.0 . 1 17 GLU 5 9 17 5 29.4 0.1 . 1 18 GLU 5 13 22 7 31.8 0.2 . 1 19 ALA 3 12 28 8 28.6 0.0 . 1 20 ILE 6 9 21 4 19.0 -0.5 . 1 21 SER 4 9 17 5 29.4 0.1 . 1 22 VAL 5 8 39 7 17.9 -0.5 . 1 23 MET 6 15 35 9 25.7 -0.1 . 1 24 GLU 5 8 11 4 36.4 0.5 . 1 25 GLY 3 1 12 1 8.3 -1.1 >sigma 1 26 GLY 3 0 8 0 0.0 -1.5 >sigma 1 27 GLY 3 3 9 2 22.2 -0.3 . 1 28 ILE 6 16 59 7 11.9 -0.9 . 1 29 VAL 5 25 47 16 34.0 0.3 . 1 30 ILE 6 19 48 10 20.8 -0.4 . 1 31 TYR 6 14 31 8 25.8 -0.1 . 1 32 PRO 5 2 39 2 5.1 -1.2 >sigma 1 33 THR 4 12 26 9 34.6 0.4 . 1 34 ASP 4 7 22 7 31.8 0.2 . 1 35 THR 4 5 19 4 21.1 -0.4 . 1 36 ILE 6 3 20 3 15.0 -0.7 . 1 37 TYR 6 12 41 8 19.5 -0.5 . 1 38 GLY 3 14 19 8 42.1 0.8 . 1 39 LEU 7 16 44 11 25.0 -0.2 . 1 40 GLY 3 16 14 8 57.1 1.6 >sigma 1 41 VAL 5 18 41 9 22.0 -0.3 . 1 42 ASN 6 6 17 3 17.6 -0.6 . 1 43 ALA 3 10 26 6 23.1 -0.3 . 1 44 LEU 7 12 18 8 44.4 0.9 . 1 45 ASP 4 15 20 7 35.0 0.4 . 1 46 GLU 5 15 13 8 61.5 1.8 >sigma 1 47 ASP 4 10 15 8 53.3 1.4 >sigma 1 48 ALA 3 16 26 10 38.5 0.6 . 1 49 VAL 5 16 25 11 44.0 0.9 . 1 50 ARG 7 7 15 4 26.7 -0.1 . 1 51 ARG 7 8 33 5 15.2 -0.7 . 1 52 LEU 7 11 30 6 20.0 -0.4 . 1 53 PHE 7 8 21 7 33.3 0.3 . 1 54 ARG 7 12 16 9 56.3 1.5 >sigma 1 55 VAL 5 23 35 14 40.0 0.7 . 1 56 LYS 7 11 16 7 43.8 0.9 . 1 57 GLY 3 9 10 4 40.0 0.7 . 1 58 ARG 7 0 9 0 0.0 -1.5 >sigma 1 59 SER 4 0 15 0 0.0 -1.5 >sigma 1 60 PRO 5 0 11 0 0.0 -1.5 >sigma 1 61 HIS 6 0 12 0 0.0 -1.5 >sigma 1 62 LYS 7 0 19 0 0.0 -1.5 >sigma 1 63 PRO 5 5 24 3 12.5 -0.8 . 1 64 VAL 5 14 25 9 36.0 0.4 . 1 65 SER 4 10 17 7 41.2 0.7 . 1 66 ILE 6 21 40 13 32.5 0.2 . 1 67 CYS 4 18 20 9 45.0 0.9 . 1 68 VAL 5 18 50 10 20.0 -0.4 . 1 69 SER 4 12 34 10 29.4 0.1 . 1 70 CYS 4 16 24 10 41.7 0.7 . 1 71 VAL 5 12 33 7 21.2 -0.4 . 1 72 ASP 4 9 15 7 46.7 1.0 >sigma 1 73 GLU 5 7 36 4 11.1 -0.9 . 1 74 ILE 6 5 54 4 7.4 -1.1 >sigma 1 75 PRO 5 0 15 0 0.0 -1.5 >sigma 1 76 ARG 7 0 11 0 0.0 -1.5 >sigma 1 77 PHE 7 4 30 4 13.3 -0.8 . 1 78 SER 4 6 20 3 15.0 -0.7 . 1 79 ARG 7 8 23 3 13.0 -0.8 . 1 80 PRO 5 3 23 3 13.0 -0.8 . 1 81 SER 4 5 19 4 21.1 -0.4 . 1 82 GLY 3 5 10 2 20.0 -0.4 . 1 83 ASP 4 9 11 5 45.5 1.0 . 1 84 ALA 3 14 30 8 26.7 -0.1 . 1 85 MET 6 15 46 10 21.7 -0.3 . 1 86 GLU 5 16 19 11 57.9 1.6 >sigma 1 87 LEU 7 20 31 10 32.3 0.2 . 1 88 MET 6 21 48 17 35.4 0.4 . 1 89 GLU 5 17 19 11 57.9 1.6 >sigma 1 90 ARG 7 11 21 7 33.3 0.3 . 1 91 ILE 6 13 25 7 28.0 0.0 . 1 92 LEU 7 8 22 2 9.1 -1.0 >sigma 1 93 PRO 5 0 23 0 0.0 -1.5 >sigma 1 94 GLY 3 1 13 0 0.0 -1.5 >sigma 1 95 PRO 5 5 19 1 5.3 -1.2 >sigma 1 96 TYR 6 12 30 5 16.7 -0.6 . 1 97 THR 4 15 29 11 37.9 0.5 . 1 98 VAL 5 14 32 10 31.3 0.2 . 1 99 VAL 5 13 34 7 20.6 -0.4 . 1 100 LEU 7 18 43 9 20.9 -0.4 . 1 101 GLU 5 13 31 11 35.5 0.4 . 1 102 ARG 7 11 33 7 21.2 -0.4 . 1 103 ASN 6 13 19 6 31.6 0.2 . 1 104 GLU 5 5 7 4 57.1 1.6 >sigma 1 105 LEU 7 12 23 9 39.1 0.6 . 1 106 ILE 6 4 12 2 16.7 -0.6 . 1 107 PRO 5 0 18 0 0.0 -1.5 >sigma 1 108 ASP 4 5 9 5 55.6 1.5 >sigma 1 109 VAL 5 13 19 9 47.4 1.1 >sigma 1 110 ILE 6 17 36 12 33.3 0.3 . 1 111 THR 4 6 26 5 19.2 -0.5 . 1 112 GLY 3 11 11 5 45.5 1.0 . 1 113 GLY 3 0 8 0 0.0 -1.5 >sigma 1 114 SER 4 1 12 1 8.3 -1.1 >sigma 1 115 SER 4 3 11 2 18.2 -0.5 . 1 116 ARG 7 9 31 6 19.4 -0.5 . 1 117 VAL 5 22 39 14 35.9 0.4 . 1 118 GLY 3 13 23 7 30.4 0.1 . 1 119 ILE 6 20 52 12 23.1 -0.3 . 1 120 ARG 7 15 32 9 28.1 0.0 . 1 121 VAL 5 8 33 4 12.1 -0.9 . 1 122 PRO 5 4 29 4 13.8 -0.8 . 1 123 ASP 4 11 16 9 56.3 1.5 >sigma 1 124 ASP 4 9 23 7 30.4 0.1 . 1 125 GLU 5 7 12 6 50.0 1.2 >sigma 1 126 ILE 6 17 37 13 35.1 0.4 . 1 127 CYS 4 11 23 9 39.1 0.6 . 1 128 ARG 7 11 23 8 34.8 0.4 . 1 129 ARG 7 8 15 5 33.3 0.3 . 1 130 ILE 6 16 32 9 28.1 0.0 . 1 131 ALA 3 20 31 12 38.7 0.6 . 1 132 ALA 3 12 27 8 29.6 0.1 . 1 133 ARG 7 10 15 7 46.7 1.0 >sigma 1 134 PHE 7 5 12 4 33.3 0.3 . 1 135 PRO 5 9 25 7 28.0 0.0 . 1 136 VAL 5 19 35 12 34.3 0.3 . 1 137 THR 4 21 38 15 39.5 0.6 . 1 138 ALA 3 13 28 8 28.6 0.0 . 1 139 THR 4 9 27 6 22.2 -0.3 . 1 140 SER 4 0 10 0 0.0 -1.5 >sigma 1 141 ALA 3 14 27 5 18.5 -0.5 . 1 142 ASN 6 8 14 4 28.6 0.0 . 1 143 ILE 6 11 20 9 45.0 0.9 . 1 144 SER 4 5 8 5 62.5 1.9 >sigma 1 145 GLY 3 0 6 0 0.0 -1.5 >sigma 1 146 LYS 7 0 13 0 0.0 -1.5 >sigma 1 147 PRO 5 5 24 0 0.0 -1.5 >sigma 1 148 PRO 5 0 15 0 0.0 -1.5 >sigma 1 149 SER 4 4 18 4 22.2 -0.3 . 1 150 PRO 5 3 18 2 11.1 -0.9 . 1 151 ARG 7 11 31 8 25.8 -0.1 . 1 152 LEU 7 24 33 14 42.4 0.8 . 1 153 GLU 5 16 20 10 50.0 1.2 >sigma 1 154 GLU 5 15 32 11 34.4 0.4 . 1 155 ILE 6 25 53 17 32.1 0.2 . 1 156 VAL 5 18 32 10 31.3 0.2 . 1 157 ARG 7 15 14 10 71.4 2.4 >sigma 1 158 ASP 4 11 15 8 53.3 1.4 >sigma 1 159 LEU 7 18 34 10 29.4 0.1 . 1 160 ASP 4 11 7 6 85.7 3.1 >sigma 1 161 ALA 3 9 11 7 63.6 1.9 >sigma 1 162 VAL 5 12 26 7 26.9 -0.1 . 1 163 ASP 4 9 23 4 17.4 -0.6 . 1 164 LEU 7 12 31 5 16.1 -0.6 . 1 165 VAL 5 10 49 5 10.2 -1.0 . 1 166 LEU 7 15 47 11 23.4 -0.2 . 1 167 ASP 4 9 15 6 40.0 0.7 . 1 168 ALA 3 14 21 11 52.4 1.3 >sigma 1 169 GLY 3 11 17 7 41.2 0.7 . 1 170 ASP 4 9 14 7 50.0 1.2 >sigma 1 171 CYS 4 6 14 5 35.7 0.4 . 1 172 LEU 7 6 16 6 37.5 0.5 . 1 173 ASP 4 4 12 4 33.3 0.3 . 1 174 MET 6 3 17 3 17.6 -0.6 . 1 175 GLU 5 0 12 0 0.0 -1.5 >sigma 1 176 PRO 5 0 9 0 0.0 -1.5 >sigma 1 177 SER 4 0 11 0 0.0 -1.5 >sigma 1 178 THR 4 8 36 4 11.1 -0.9 . 1 179 VAL 5 10 22 4 18.2 -0.5 . 1 180 ILE 6 14 55 9 16.4 -0.6 . 1 181 ASP 4 18 26 9 34.6 0.4 . 1 182 LEU 7 19 53 9 17.0 -0.6 . 1 183 THR 4 16 24 7 29.2 0.1 . 1 184 VAL 5 11 25 9 36.0 0.4 . 1 185 ASN 6 5 14 4 28.6 0.0 . 1 186 PRO 5 0 12 0 0.0 -1.5 >sigma 1 187 PRO 5 5 26 3 11.5 -0.9 . 1 188 ARG 7 12 21 7 33.3 0.3 . 1 189 VAL 5 19 33 11 33.3 0.3 . 1 190 LEU 7 12 14 5 35.7 0.4 . 1 191 ARG 7 5 21 3 14.3 -0.7 . 1 192 ARG 7 1 12 1 8.3 -1.1 >sigma 1 193 GLY 3 4 6 3 50.0 1.2 >sigma 1 194 LYS 7 4 7 3 42.9 0.8 . 1 195 GLY 3 1 8 1 12.5 -0.8 . 1 196 PRO 5 0 8 0 0.0 -1.5 >sigma 1 197 LEU 7 0 10 0 0.0 -1.5 >sigma 1 198 ASP 4 0 9 0 0.0 -1.5 >sigma 1 199 PRO 5 0 7 0 0.0 -1.5 >sigma 1 200 VAL 5 4 13 3 23.1 -0.3 . 1 201 LEU 7 4 6 3 50.0 1.2 >sigma 1 202 LEU 7 6 14 5 35.7 0.4 . 1 203 ARG 7 8 11 7 63.6 1.9 >sigma 1 204 GLY 3 5 8 5 62.5 1.9 >sigma 1 205 ALA 3 1 6 1 16.7 -0.6 . 1 206 GLY 3 1 7 1 14.3 -0.7 . 1 207 ASP 4 4 8 4 50.0 1.2 >sigma 1 208 VAL 5 3 6 3 50.0 1.2 >sigma stop_ save_
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