NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
443948 | 2kfw | 16240 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kfw save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 196 _NOE_completeness_stats.Total_atom_count 2799 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 977 _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 41.2 _NOE_completeness_stats.Constraint_unexpanded_count 1200 _NOE_completeness_stats.Constraint_count 1214 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1736 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 50 _NOE_completeness_stats.Constraint_intraresidue_count 0 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 1164 _NOE_completeness_stats.Constraint_expected_count 1736 _NOE_completeness_stats.Constraint_matched_count 716 _NOE_completeness_stats.Constraint_unmatched_count 448 _NOE_completeness_stats.Constraint_exp_nonobs_count 1020 _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 505 723 357 49.4 1.0 . medium-range 194 263 85 32.3 -0.7 . long-range 465 750 274 36.5 -0.3 . 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 19 14 0 4 0 9 0 0 0 1 . 0 73.7 73.7 shell 2.00 2.50 160 125 0 45 0 51 0 0 0 29 . 0 78.1 77.7 shell 2.50 3.00 292 148 0 18 0 67 0 0 0 63 . 0 50.7 60.9 shell 3.00 3.50 478 204 0 0 0 73 0 0 0 131 . 0 42.7 51.7 shell 3.50 4.00 787 225 0 0 0 70 0 0 0 155 . 0 28.6 41.2 shell 4.00 4.50 1219 204 0 0 0 19 0 0 0 185 . 0 16.7 31.1 shell 4.50 5.00 2004 127 0 0 0 2 0 0 0 125 . 0 6.3 21.1 shell 5.00 5.50 2406 82 0 0 0 0 0 0 1 81 . 0 3.4 15.3 shell 5.50 6.00 2554 22 0 0 0 0 0 0 0 22 . 0 0.9 11.6 shell 6.00 6.50 2787 8 0 0 0 0 0 0 0 8 . 0 0.3 9.1 shell 6.50 7.00 3081 5 0 0 0 0 0 0 0 5 . 0 0.2 7.4 shell 7.00 7.50 3348 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1 shell 7.50 8.00 3522 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1 shell 8.00 8.50 3786 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 shell 8.50 9.00 3949 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 sums . . 30392 1164 0 67 0 291 0 0 1 805 . 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 14 15 9 60.0 0.9 . 1 2 LYS 7 23 23 11 47.8 0.4 . 1 3 VAL 5 44 57 26 45.6 0.3 . 1 4 ALA 3 23 22 12 54.5 0.7 . 1 5 LYS 7 24 18 16 88.9 2.1 >sigma 1 6 ASP 4 17 18 11 61.1 0.9 . 1 7 LEU 7 25 46 15 32.6 -0.2 . 1 8 VAL 5 18 35 12 34.3 -0.2 . 1 9 VAL 5 12 45 9 20.0 -0.7 . 1 10 SER 4 11 29 7 24.1 -0.6 . 1 11 LEU 7 16 50 11 22.0 -0.7 . 1 12 ALA 3 11 23 9 39.1 0.0 . 1 13 TYR 6 26 40 17 42.5 0.2 . 1 14 GLN 7 5 18 4 22.2 -0.7 . 1 15 VAL 5 23 44 15 34.1 -0.2 . 1 16 ARG 7 14 17 9 52.9 0.6 . 1 17 THR 4 24 31 14 45.2 0.3 . 1 18 GLU 5 11 8 6 75.0 1.5 >sigma 1 19 ASP 4 15 16 10 62.5 1.0 . 1 20 GLY 3 6 9 5 55.6 0.7 . 1 21 VAL 5 12 18 9 50.0 0.5 . 1 22 LEU 7 11 12 6 50.0 0.5 . 1 23 VAL 5 12 31 11 35.5 -0.1 . 1 24 ASP 4 19 18 12 66.7 1.2 >sigma 1 25 GLU 5 8 15 5 33.3 -0.2 . 1 26 SER 4 13 19 7 36.8 -0.1 . 1 27 PRO 5 6 16 4 25.0 -0.5 . 1 28 VAL 5 8 11 5 45.5 0.3 . 1 29 SER 4 7 14 7 50.0 0.5 . 1 30 ALA 3 13 13 8 61.5 0.9 . 1 31 PRO 5 10 26 5 19.2 -0.8 . 1 32 LEU 7 18 17 6 35.3 -0.1 . 1 33 ASP 4 14 12 4 33.3 -0.2 . 1 34 TYR 6 14 16 8 50.0 0.5 . 1 35 LEU 7 48 51 31 60.8 0.9 . 1 36 HIS 6 12 24 9 37.5 -0.0 . 1 37 GLY 3 8 12 6 50.0 0.5 . 1 38 HIS 6 19 20 12 60.0 0.9 . 1 39 GLY 3 7 5 4 80.0 1.7 >sigma 1 40 SER 4 8 8 6 75.0 1.5 >sigma 1 41 LEU 7 27 29 13 44.8 0.3 . 1 42 ILE 6 45 53 27 50.9 0.5 . 1 43 SER 4 12 11 6 54.5 0.7 . 1 44 GLY 3 15 16 9 56.3 0.7 . 1 45 LEU 7 33 50 19 38.0 -0.0 . 1 46 GLU 5 21 23 9 39.1 0.0 . 1 47 THR 4 10 12 8 66.7 1.2 >sigma 1 48 ALA 3 18 19 12 63.2 1.0 >sigma 1 49 LEU 7 28 41 12 29.3 -0.4 . 1 50 GLU 5 30 19 11 57.9 0.8 . 1 51 GLY 3 15 20 10 50.0 0.5 . 1 52 HIS 6 11 19 7 36.8 -0.1 . 1 53 GLU 5 6 13 5 38.5 0.0 . 1 54 VAL 5 21 18 9 50.0 0.5 . 1 55 GLY 3 12 12 7 58.3 0.8 . 1 56 ASP 4 8 15 6 40.0 0.1 . 1 57 LYS 7 12 20 9 45.0 0.3 . 1 58 PHE 7 17 19 12 63.2 1.0 >sigma 1 59 ASP 4 10 11 7 63.6 1.0 >sigma 1 60 VAL 5 22 24 12 50.0 0.5 . 1 61 ALA 3 16 15 9 60.0 0.9 . 1 62 VAL 5 16 33 8 24.2 -0.6 . 1 63 GLY 3 13 28 5 17.9 -0.8 . 1 64 ALA 3 26 27 16 59.3 0.9 . 1 65 ASN 6 8 13 5 38.5 0.0 . 1 66 ASP 4 17 16 8 50.0 0.5 . 1 67 ALA 3 27 30 17 56.7 0.7 . 1 68 TYR 6 20 22 15 68.2 1.2 >sigma 1 69 GLY 3 7 12 5 41.7 0.1 . 1 70 GLN 7 12 12 7 58.3 0.8 . 1 71 TYR 6 17 17 13 76.5 1.6 >sigma 1 72 ASP 4 12 8 5 62.5 1.0 . 1 73 GLU 5 12 9 7 77.8 1.6 >sigma 1 74 ASN 6 13 10 6 60.0 0.9 . 1 75 LEU 7 18 12 9 75.0 1.5 >sigma 1 76 VAL 5 14 14 10 71.4 1.3 >sigma 1 77 GLN 7 9 12 6 50.0 0.5 . 1 78 ARG 7 10 16 6 37.5 -0.0 . 1 79 VAL 5 12 19 9 47.4 0.4 . 1 80 PRO 5 13 32 11 34.4 -0.2 . 1 81 LYS 7 11 17 6 35.3 -0.1 . 1 82 ASP 4 12 18 7 38.9 0.0 . 1 83 VAL 5 19 24 12 50.0 0.5 . 1 84 PHE 7 23 35 16 45.7 0.3 . 1 85 MET 6 5 7 5 71.4 1.3 >sigma 1 86 GLY 3 4 7 4 57.1 0.8 . 1 87 VAL 5 18 25 14 56.0 0.7 . 1 88 ASP 4 7 10 7 70.0 1.3 >sigma 1 89 GLU 5 12 10 8 80.0 1.7 >sigma 1 90 LEU 7 27 25 13 52.0 0.6 . 1 91 GLN 7 11 14 6 42.9 0.2 . 1 92 VAL 5 14 14 6 42.9 0.2 . 1 93 GLY 3 11 9 6 66.7 1.2 >sigma 1 94 MET 6 24 30 14 46.7 0.3 . 1 95 ARG 7 16 13 10 76.9 1.6 >sigma 1 96 PHE 7 19 29 11 37.9 -0.0 . 1 97 LEU 7 1 12 1 8.3 -1.2 >sigma 1 98 ALA 3 8 23 7 30.4 -0.3 . 1 99 GLU 5 13 9 7 77.8 1.6 >sigma 1 100 THR 4 15 15 9 60.0 0.9 . 1 101 ASP 4 6 8 5 62.5 1.0 . 1 102 GLN 7 9 11 6 54.5 0.7 . 1 103 GLY 3 10 6 4 66.7 1.2 >sigma 1 104 PRO 5 12 10 5 50.0 0.5 . 1 105 VAL 5 18 19 8 42.1 0.2 . 1 106 PRO 5 2 13 2 15.4 -0.9 . 1 107 VAL 5 21 34 14 41.2 0.1 . 1 108 GLU 5 18 23 15 65.2 1.1 >sigma 1 109 ILE 6 35 39 19 48.7 0.4 . 1 110 THR 4 16 16 8 50.0 0.5 . 1 111 ALA 3 13 17 8 47.1 0.4 . 1 112 VAL 5 12 15 7 46.7 0.3 . 1 113 GLU 5 7 13 4 30.8 -0.3 . 1 114 ASP 4 3 8 2 25.0 -0.5 . 1 115 ASP 4 0 5 0 0.0 -1.6 >sigma 1 116 HIS 6 7 18 6 33.3 -0.2 . 1 117 VAL 5 12 34 10 29.4 -0.4 . 1 118 VAL 5 13 29 11 37.9 -0.0 . 1 119 VAL 5 27 36 18 50.0 0.5 . 1 120 ASP 4 12 18 10 55.6 0.7 . 1 121 GLY 3 0 6 0 0.0 -1.6 >sigma 1 122 ASN 6 4 6 2 33.3 -0.2 . 1 123 HIS 6 7 9 4 44.4 0.2 . 1 124 MET 6 5 8 4 50.0 0.5 . 1 125 LEU 7 4 12 4 33.3 -0.2 . 1 126 ALA 3 18 19 10 52.6 0.6 . 1 127 GLY 3 7 9 6 66.7 1.2 >sigma 1 128 GLN 7 7 7 6 85.7 1.9 >sigma 1 129 ASN 6 10 15 9 60.0 0.9 . 1 130 LEU 7 27 39 14 35.9 -0.1 . 1 131 LYS 7 14 17 10 58.8 0.8 . 1 132 PHE 7 27 46 14 30.4 -0.3 . 1 133 ASN 6 11 13 8 61.5 0.9 . 1 134 VAL 5 32 40 17 42.5 0.2 . 1 135 GLU 5 14 27 12 44.4 0.2 . 1 136 VAL 5 18 48 12 25.0 -0.5 . 1 137 VAL 5 7 32 5 15.6 -0.9 . 1 138 ALA 3 18 21 10 47.6 0.4 . 1 139 ILE 6 36 58 22 37.9 -0.0 . 1 140 ARG 7 15 17 8 47.1 0.4 . 1 141 GLU 5 13 22 10 45.5 0.3 . 1 142 ALA 3 28 36 20 55.6 0.7 . 1 143 THR 4 12 15 7 46.7 0.3 . 1 144 GLU 5 10 10 7 70.0 1.3 >sigma 1 145 GLU 5 15 18 9 50.0 0.5 . 1 146 GLU 5 18 34 12 35.3 -0.1 . 1 147 LEU 7 34 41 19 46.3 0.3 . 1 148 ALA 3 20 17 12 70.6 1.3 >sigma 1 149 HIS 6 23 15 12 80.0 1.7 >sigma 1 150 GLY 3 14 13 10 76.9 1.6 >sigma 1 151 HIS 6 13 15 8 53.3 0.6 . 1 152 VAL 5 13 24 6 25.0 -0.5 . 1 153 HIS 6 5 9 4 44.4 0.2 . 1 154 GLY 3 4 6 3 50.0 0.5 . 1 155 ALA 3 5 9 2 22.2 -0.7 . 1 156 HIS 6 2 7 2 28.6 -0.4 . 1 157 ASP 4 1 10 1 10.0 -1.2 >sigma 1 158 HIS 6 0 9 0 0.0 -1.6 >sigma 1 159 HIS 6 0 8 0 0.0 -1.6 >sigma 1 160 HIS 6 0 8 0 0.0 -1.6 >sigma 1 161 ASP 4 0 8 0 0.0 -1.6 >sigma 1 162 HIS 6 0 8 0 0.0 -1.6 >sigma 1 163 ASP 4 0 8 0 0.0 -1.6 >sigma 1 164 HIS 6 0 7 0 0.0 -1.6 >sigma 1 165 ASP 4 0 7 0 0.0 -1.6 >sigma 1 166 GLY 3 0 7 0 0.0 -1.6 >sigma 1 167 CYS 4 0 7 0 0.0 -1.6 >sigma 1 168 CYS 4 0 8 0 0.0 -1.6 >sigma 1 169 GLY 3 0 7 0 0.0 -1.6 >sigma 1 170 GLY 3 0 6 0 0.0 -1.6 >sigma 1 171 HIS 6 0 7 0 0.0 -1.6 >sigma 1 172 GLY 3 0 7 0 0.0 -1.6 >sigma 1 173 HIS 6 0 7 0 0.0 -1.6 >sigma 1 174 ASP 4 0 8 0 0.0 -1.6 >sigma 1 175 HIS 6 0 8 0 0.0 -1.6 >sigma 1 176 GLY 3 0 7 0 0.0 -1.6 >sigma 1 177 HIS 6 0 7 0 0.0 -1.6 >sigma 1 178 GLU 5 0 9 0 0.0 -1.6 >sigma 1 179 HIS 6 0 9 0 0.0 -1.6 >sigma 1 180 GLY 3 0 7 0 0.0 -1.6 >sigma 1 181 GLY 3 0 6 0 0.0 -1.6 >sigma 1 182 GLU 5 0 8 0 0.0 -1.6 >sigma 1 183 GLY 3 0 8 0 0.0 -1.6 >sigma 1 184 CYS 4 0 7 0 0.0 -1.6 >sigma 1 185 CYS 4 0 8 0 0.0 -1.6 >sigma 1 186 GLY 3 0 7 0 0.0 -1.6 >sigma 1 187 GLY 3 0 6 0 0.0 -1.6 >sigma 1 188 LYS 7 0 8 0 0.0 -1.6 >sigma 1 189 GLY 3 0 8 0 0.0 -1.6 >sigma 1 190 ASN 6 0 5 0 0.0 -1.6 >sigma 1 191 GLY 3 0 5 0 0.0 -1.6 >sigma 1 192 GLY 3 0 6 0 0.0 -1.6 >sigma 1 193 CYS 4 0 7 0 0.0 -1.6 >sigma 1 194 GLY 3 0 7 0 0.0 -1.6 >sigma 1 195 CYS 4 0 7 0 0.0 -1.6 >sigma 1 196 HIS 6 0 4 0 0.0 -1.6 >sigma stop_ save_
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