NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
436574 | 2k18 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k18 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 228 _NOE_completeness_stats.Total_atom_count 3588 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1247 _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 20.9 _NOE_completeness_stats.Constraint_unexpanded_count 1397 _NOE_completeness_stats.Constraint_count 1397 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2723 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 591 _NOE_completeness_stats.Constraint_surplus_count 3 _NOE_completeness_stats.Constraint_observed_count 803 _NOE_completeness_stats.Constraint_expected_count 2720 _NOE_completeness_stats.Constraint_matched_count 568 _NOE_completeness_stats.Constraint_unmatched_count 235 _NOE_completeness_stats.Constraint_exp_nonobs_count 2152 _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 531 1021 404 39.6 1.0 >sigma medium-range 107 565 62 11.0 -0.5 . long-range 165 1134 102 9.0 -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 36 8 0 0 4 0 1 1 1 0 . 1 22.2 22.2 shell 2.00 2.50 249 108 0 9 52 17 12 6 5 1 . 6 43.4 40.7 shell 2.50 3.00 450 166 0 0 78 11 44 8 15 3 . 7 36.9 38.4 shell 3.00 3.50 749 132 0 0 7 21 41 14 24 8 . 17 17.6 27.9 shell 3.50 4.00 1236 154 0 0 0 6 53 28 33 8 . 26 12.5 20.9 shell 4.00 4.50 1942 131 0 0 0 1 15 7 58 8 . 42 6.7 15.0 shell 4.50 5.00 2814 64 0 0 0 0 1 2 29 6 . 26 2.3 10.2 shell 5.00 5.50 3503 25 0 0 0 0 0 1 6 7 . 11 0.7 7.2 shell 5.50 6.00 4252 9 0 0 0 0 0 0 3 1 . 5 0.2 5.2 shell 6.00 6.50 4628 5 0 0 0 0 0 0 0 0 . 5 0.1 4.0 shell 6.50 7.00 4971 1 0 0 0 0 0 0 0 0 . 1 0.0 3.2 shell 7.00 7.50 5321 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7 shell 7.50 8.00 5665 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2 shell 8.00 8.50 6338 0 0 0 0 0 0 0 0 0 . 0 0.0 1.9 shell 8.50 9.00 6762 0 0 0 0 0 0 0 0 0 . 0 0.0 1.6 sums . . 48916 803 0 9 141 56 167 67 174 42 . 147 . . 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 -1.8 >sigma 1 2 PRO 5 0 4 0 0.0 -1.8 >sigma 1 3 LEU 7 1 8 1 12.5 -0.9 . 1 4 GLY 3 1 9 1 11.1 -1.0 . 1 5 SER 4 0 7 0 0.0 -1.8 >sigma 1 6 PRO 5 4 10 4 40.0 1.1 >sigma 1 7 ALA 3 6 18 5 27.8 0.2 . 1 8 ALA 3 10 27 8 29.6 0.4 . 1 9 THR 4 9 18 4 22.2 -0.2 . 1 10 THR 4 8 20 5 25.0 0.0 . 1 11 LEU 7 7 53 5 9.4 -1.1 >sigma 1 12 PRO 5 2 13 2 15.4 -0.7 . 1 13 ASP 4 13 21 8 38.1 1.0 . 1 14 GLY 3 7 15 4 26.7 0.1 . 1 15 ALA 3 8 12 4 33.3 0.6 . 1 16 ALA 3 5 27 4 14.8 -0.7 . 1 17 ALA 3 10 36 7 19.4 -0.4 . 1 18 GLU 5 12 17 10 58.8 2.5 >sigma 1 19 SER 4 9 15 6 40.0 1.1 >sigma 1 20 LEU 7 8 54 7 13.0 -0.9 . 1 21 VAL 5 12 40 11 27.5 0.2 . 1 22 GLU 5 9 15 8 53.3 2.1 >sigma 1 23 SER 4 5 12 5 41.7 1.2 >sigma 1 24 SER 4 7 15 5 33.3 0.6 . 1 25 GLU 5 6 10 5 50.0 1.9 >sigma 1 26 VAL 5 9 46 6 13.0 -0.8 . 1 27 ALA 3 7 33 5 15.2 -0.7 . 1 28 VAL 5 10 61 7 11.5 -1.0 . 1 29 ILE 6 15 59 11 18.6 -0.4 . 1 30 GLY 3 16 31 11 35.5 0.8 . 1 31 PHE 7 14 55 10 18.2 -0.5 . 1 32 PHE 7 10 44 6 13.6 -0.8 . 1 33 LYS 7 6 11 3 27.3 0.2 . 1 34 ASP 4 7 11 4 36.4 0.9 . 1 35 VAL 5 9 20 6 30.0 0.4 . 1 36 GLU 5 6 15 6 40.0 1.1 >sigma 1 37 SER 4 6 16 4 25.0 0.0 . 1 38 ASP 4 3 10 2 20.0 -0.3 . 1 39 SER 4 7 23 6 26.1 0.1 . 1 40 ALA 3 9 29 7 24.1 -0.0 . 1 41 LYS 7 5 19 4 21.1 -0.3 . 1 42 GLN 7 7 19 5 26.3 0.1 . 1 43 PHE 7 6 45 4 8.9 -1.1 >sigma 1 44 LEU 7 9 19 5 26.3 0.1 . 1 45 GLN 7 7 15 5 33.3 0.6 . 1 46 ALA 3 12 31 9 29.0 0.3 . 1 47 ALA 3 15 27 12 44.4 1.4 >sigma 1 48 GLU 5 11 19 7 36.8 0.9 . 1 49 ALA 3 8 14 5 35.7 0.8 . 1 50 ILE 6 12 43 7 16.3 -0.6 . 1 51 ASP 4 7 8 4 50.0 1.9 >sigma 1 52 ASP 4 7 12 6 50.0 1.9 >sigma 1 53 ILE 6 4 61 2 3.3 -1.6 >sigma 1 54 PRO 5 0 22 0 0.0 -1.8 >sigma 1 55 PHE 7 7 54 5 9.3 -1.1 >sigma 1 56 GLY 3 15 30 8 26.7 0.1 . 1 57 ILE 6 19 48 12 25.0 0.0 . 1 58 THR 4 15 30 11 36.7 0.9 . 1 59 SER 4 8 12 8 66.7 3.1 >sigma 1 60 ASN 6 4 19 4 21.1 -0.3 . 1 61 SER 4 2 10 1 10.0 -1.1 >sigma 1 62 ASP 4 6 16 5 31.3 0.5 . 1 63 VAL 5 9 48 8 16.7 -0.6 . 1 64 PHE 7 7 46 4 8.7 -1.2 >sigma 1 65 SER 4 8 13 6 46.2 1.6 >sigma 1 66 LYS 7 8 22 6 27.3 0.2 . 1 67 TYR 6 7 28 6 21.4 -0.2 . 1 68 GLN 7 8 11 5 45.5 1.5 >sigma 1 69 LEU 7 9 31 6 19.4 -0.4 . 1 70 ASP 4 7 10 5 50.0 1.9 >sigma 1 71 LYS 7 7 10 5 50.0 1.9 >sigma 1 72 ASP 4 8 15 5 33.3 0.6 . 1 73 GLY 3 9 12 6 50.0 1.9 >sigma 1 74 VAL 5 11 44 6 13.6 -0.8 . 1 75 VAL 5 14 44 11 25.0 0.0 . 1 76 LEU 7 16 68 9 13.2 -0.8 . 1 77 PHE 7 11 42 9 21.4 -0.2 . 1 78 LYS 7 12 44 8 18.2 -0.5 . 1 79 LYS 7 6 13 5 38.5 1.0 >sigma 1 80 PHE 7 10 30 7 23.3 -0.1 . 1 81 ASP 4 6 16 4 25.0 0.0 . 1 82 GLU 5 5 14 3 21.4 -0.2 . 1 83 GLY 3 6 16 5 31.3 0.5 . 1 84 ARG 7 6 20 4 20.0 -0.3 . 1 85 ASN 6 9 26 5 19.2 -0.4 . 1 86 ASN 6 5 15 3 20.0 -0.3 . 1 87 PHE 7 13 34 5 14.7 -0.7 . 1 88 GLU 5 5 11 4 36.4 0.9 . 1 89 GLY 3 5 10 5 50.0 1.9 >sigma 1 90 GLU 5 5 9 4 44.4 1.4 >sigma 1 91 VAL 5 6 18 3 16.7 -0.6 . 1 92 THR 4 10 21 7 33.3 0.6 . 1 93 LYS 7 9 23 6 26.1 0.1 . 1 94 GLU 5 7 19 6 31.6 0.5 . 1 95 ASN 6 6 20 6 30.0 0.4 . 1 96 LEU 7 8 53 7 13.2 -0.8 . 1 97 LEU 7 9 41 7 17.1 -0.6 . 1 98 ASP 4 8 16 6 37.5 0.9 . 1 99 PHE 7 9 32 7 21.9 -0.2 . 1 100 ILE 6 6 55 6 10.9 -1.0 >sigma 1 101 LYS 7 3 22 3 13.6 -0.8 . 1 102 HIS 6 6 16 4 25.0 0.0 . 1 103 ASN 6 6 23 5 21.7 -0.2 . 1 104 GLN 7 6 38 5 13.2 -0.8 . 1 105 LEU 7 5 15 3 20.0 -0.3 . 1 106 PRO 5 2 32 1 3.1 -1.6 >sigma 1 107 LEU 7 7 26 5 19.2 -0.4 . 1 108 VAL 5 7 39 5 12.8 -0.9 . 1 109 ILE 6 9 35 6 17.1 -0.5 . 1 110 GLU 5 7 24 4 16.7 -0.6 . 1 111 PHE 7 7 46 3 6.5 -1.3 >sigma 1 112 THR 4 10 16 6 37.5 0.9 . 1 113 GLU 5 5 10 4 40.0 1.1 >sigma 1 114 GLN 7 6 13 5 38.5 1.0 >sigma 1 115 THR 4 8 38 6 15.8 -0.6 . 1 116 ALA 3 7 19 5 26.3 0.1 . 1 117 PRO 5 1 19 1 5.3 -1.4 >sigma 1 118 LYS 7 3 21 3 14.3 -0.8 . 1 119 ILE 6 8 38 5 13.2 -0.8 . 1 120 PHE 7 3 20 2 10.0 -1.1 >sigma 1 121 GLY 3 2 9 2 22.2 -0.2 . 1 122 GLY 3 5 9 3 33.3 0.6 . 1 123 GLU 5 5 14 4 28.6 0.3 . 1 124 ILE 6 5 26 4 15.4 -0.7 . 1 125 LYS 7 5 16 4 25.0 0.0 . 1 126 THR 4 8 23 6 26.1 0.1 . 1 127 HIS 6 9 24 7 29.2 0.3 . 1 128 ILE 6 13 54 11 20.4 -0.3 . 1 129 LEU 7 12 57 8 14.0 -0.8 . 1 130 LEU 7 10 45 4 8.9 -1.1 >sigma 1 131 PHE 7 9 31 5 16.1 -0.6 . 1 132 LEU 7 6 26 4 15.4 -0.7 . 1 133 PRO 5 2 22 1 4.5 -1.5 >sigma 1 134 LYS 7 3 14 3 21.4 -0.2 . 1 135 SER 4 4 9 4 44.4 1.4 >sigma 1 136 VAL 5 6 12 5 41.7 1.2 >sigma 1 137 SER 4 7 14 6 42.9 1.3 >sigma 1 138 ASP 4 6 16 5 31.3 0.5 . 1 139 TYR 6 6 25 6 24.0 -0.0 . 1 140 ASP 4 11 18 8 44.4 1.4 >sigma 1 141 GLY 3 6 11 4 36.4 0.9 . 1 142 LYS 7 6 34 3 8.8 -1.2 >sigma 1 143 LEU 7 9 26 7 26.9 0.2 . 1 144 SER 4 6 16 4 25.0 0.0 . 1 145 ASN 6 5 17 3 17.6 -0.5 . 1 146 PHE 7 7 46 7 15.2 -0.7 . 1 147 LYS 7 8 20 7 35.0 0.8 . 1 148 THR 4 8 14 8 57.1 2.4 >sigma 1 149 ALA 3 11 20 9 45.0 1.5 >sigma 1 150 ALA 3 9 26 8 30.8 0.4 . 1 151 GLU 5 6 18 5 27.8 0.2 . 1 152 SER 4 6 13 6 46.2 1.6 >sigma 1 153 PHE 7 5 26 4 15.4 -0.7 . 1 154 LYS 7 6 19 5 26.3 0.1 . 1 155 GLY 3 9 9 5 55.6 2.3 >sigma 1 156 LYS 7 7 18 5 27.8 0.2 . 1 157 ILE 6 13 52 8 15.4 -0.7 . 1 158 LEU 7 9 25 4 16.0 -0.6 . 1 159 PHE 7 5 42 3 7.1 -1.3 >sigma 1 160 ILE 6 10 45 7 15.6 -0.7 . 1 161 PHE 7 11 43 8 18.6 -0.4 . 1 162 ILE 6 17 58 11 19.0 -0.4 . 1 163 ASP 4 9 11 4 36.4 0.9 . 1 164 SER 4 6 13 4 30.8 0.4 . 1 165 ASP 4 7 25 4 16.0 -0.6 . 1 166 HIS 6 3 8 2 25.0 0.0 . 1 167 THR 4 3 10 3 30.0 0.4 . 1 168 ASP 4 4 13 4 30.8 0.4 . 1 169 ASN 6 6 34 3 8.8 -1.2 >sigma 1 170 GLN 7 6 14 4 28.6 0.3 . 1 171 ARG 7 3 13 3 23.1 -0.1 . 1 172 ILE 6 4 37 3 8.1 -1.2 >sigma 1 173 LEU 7 7 32 5 15.6 -0.7 . 1 174 GLU 5 6 17 6 35.3 0.8 . 1 175 PHE 7 5 28 3 10.7 -1.0 >sigma 1 176 PHE 7 12 45 8 17.8 -0.5 . 1 177 GLY 3 7 10 6 60.0 2.6 >sigma 1 178 LEU 7 12 30 8 26.7 0.1 . 1 179 LYS 7 7 14 4 28.6 0.3 . 1 180 LYS 7 4 12 3 25.0 0.0 . 1 181 GLU 5 5 10 4 40.0 1.1 >sigma 1 182 GLU 5 5 20 3 15.0 -0.7 . 1 183 CYS 4 4 7 1 14.3 -0.8 . 1 184 PRO 5 2 18 1 5.6 -1.4 >sigma 1 185 ALA 3 11 17 5 29.4 0.3 . 1 186 VAL 5 8 40 5 12.5 -0.9 . 1 187 ARG 7 10 38 7 18.4 -0.5 . 1 188 LEU 7 13 49 8 16.3 -0.6 . 1 189 ILE 6 11 29 9 31.0 0.5 . 1 190 THR 4 9 17 7 41.2 1.2 >sigma 1 191 LEU 7 6 26 4 15.4 -0.7 . 1 192 GLU 5 6 15 4 26.7 0.1 . 1 193 GLU 5 5 12 4 33.3 0.6 . 1 194 GLU 5 7 14 5 35.7 0.8 . 1 195 MET 6 5 6 2 33.3 0.6 . 1 196 THR 4 7 10 5 50.0 1.9 >sigma 1 197 LYS 7 9 25 6 24.0 -0.0 . 1 198 TYR 6 9 38 4 10.5 -1.0 >sigma 1 199 LYS 7 6 23 3 13.0 -0.8 . 1 200 PRO 5 1 38 1 2.6 -1.6 >sigma 1 201 GLU 5 6 13 5 38.5 1.0 >sigma 1 202 SER 4 8 9 5 55.6 2.3 >sigma 1 203 GLU 5 6 9 2 22.2 -0.2 . 1 204 GLU 5 5 24 4 16.7 -0.6 . 1 205 LEU 7 7 39 6 15.4 -0.7 . 1 206 THR 4 8 15 6 40.0 1.1 >sigma 1 207 ALA 3 6 22 5 22.7 -0.1 . 1 208 GLU 5 3 30 3 10.0 -1.1 >sigma 1 209 ARG 7 4 37 2 5.4 -1.4 >sigma 1 210 ILE 6 6 43 5 11.6 -0.9 . 1 211 THR 4 7 21 6 28.6 0.3 . 1 212 GLU 5 9 17 7 41.2 1.2 >sigma 1 213 PHE 7 11 39 6 15.4 -0.7 . 1 214 CYS 4 8 15 6 40.0 1.1 >sigma 1 215 HIS 6 5 15 4 26.7 0.1 . 1 216 ARG 7 6 23 3 13.0 -0.8 . 1 217 PHE 7 4 26 3 11.5 -1.0 . 1 218 LEU 7 6 20 4 20.0 -0.3 . 1 219 GLU 5 6 16 4 25.0 0.0 . 1 220 GLY 3 4 7 4 57.1 2.4 >sigma 1 221 LYS 7 3 20 2 10.0 -1.1 >sigma 1 222 ILE 6 5 11 3 27.3 0.2 . 1 223 LYS 7 3 10 2 20.0 -0.3 . 1 224 PRO 5 0 21 0 0.0 -1.8 >sigma 1 225 HIS 6 2 9 0 0.0 -1.8 >sigma 1 226 LEU 7 0 9 0 0.0 -1.8 >sigma 1 227 MET 6 0 10 0 0.0 -1.8 >sigma 1 228 SER 4 0 5 0 0.0 -1.8 >sigma stop_ save_
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