NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
531721 | 2l22 | 17111 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l22 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 212 _NOE_completeness_stats.Total_atom_count 2850 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1006 _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 34.4 _NOE_completeness_stats.Constraint_unexpanded_count 1737 _NOE_completeness_stats.Constraint_count 1853 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1851 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 909 _NOE_completeness_stats.Constraint_surplus_count 31 _NOE_completeness_stats.Constraint_observed_count 913 _NOE_completeness_stats.Constraint_expected_count 1823 _NOE_completeness_stats.Constraint_matched_count 628 _NOE_completeness_stats.Constraint_unmatched_count 285 _NOE_completeness_stats.Constraint_exp_nonobs_count 1195 _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 547 800 409 51.1 1.0 >sigma medium-range 233 516 127 24.6 -0.3 . long-range 133 507 92 18.1 -0.7 . 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 3 0 1 1 1 0 0 0 0 . 0 30.0 30.0 shell 2.00 2.50 90 50 0 8 20 13 5 2 2 0 . 0 55.6 53.0 shell 2.50 3.00 314 169 0 2 31 62 42 18 7 2 . 5 53.8 53.6 shell 3.00 3.50 527 176 0 0 7 38 47 30 33 14 . 7 33.4 42.3 shell 3.50 4.00 882 230 0 0 1 22 57 58 35 20 . 37 26.1 34.4 shell 4.00 4.50 1262 148 0 0 1 3 19 38 32 20 . 35 11.7 25.2 shell 4.50 5.00 1912 68 0 0 0 2 2 10 19 9 . 26 3.6 16.9 shell 5.00 5.50 2641 50 0 0 1 1 2 6 11 9 . 20 1.9 11.7 shell 5.50 6.00 3101 15 0 0 0 0 0 1 5 1 . 8 0.5 8.5 shell 6.00 6.50 3223 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5 shell 6.50 7.00 3366 3 0 0 0 0 0 1 0 1 . 1 0.1 5.3 shell 7.00 7.50 3806 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3 shell 7.50 8.00 4264 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6 shell 8.00 8.50 4401 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1 shell 8.50 9.00 4670 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6 sums . . 34469 912 0 11 62 142 174 164 144 76 . 139 . . 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 22 VAL 5 5 8 3 37.5 -0.0 . 1 23 ALA 3 3 10 3 30.0 -0.5 . 1 24 ASP 4 3 9 2 22.2 -1.0 >sigma 1 25 ASP 4 7 9 4 44.4 0.4 . 1 26 GLU 5 9 20 7 35.0 -0.2 . 1 27 CYS 4 4 16 3 18.8 -1.2 >sigma 1 28 ALA 3 13 19 4 21.1 -1.1 >sigma 1 29 GLN 7 9 22 8 36.4 -0.1 . 1 30 PHE 7 12 29 9 31.0 -0.5 . 1 31 LEU 7 17 51 11 21.6 -1.1 >sigma 1 32 ARG 7 6 32 3 9.4 -1.8 >sigma 1 33 GLN 7 8 20 7 35.0 -0.2 . 1 34 SER 4 8 16 6 37.5 -0.0 . 1 35 LEU 7 19 48 13 27.1 -0.7 . 1 36 ALA 3 14 32 10 31.3 -0.4 . 1 37 ALA 3 7 15 3 20.0 -1.2 >sigma 1 38 MET 6 7 21 5 23.8 -0.9 . 1 39 LEU 7 13 33 7 21.2 -1.1 >sigma 1 40 TYR 6 3 9 2 22.2 -1.0 >sigma 1 41 CYS 4 11 15 8 53.3 1.0 . 1 42 GLU 5 5 18 4 22.2 -1.0 >sigma 1 43 PRO 5 9 24 4 16.7 -1.4 >sigma 1 44 GLY 3 8 11 4 36.4 -0.1 . 1 45 GLN 7 7 10 4 40.0 0.1 . 1 46 ILE 6 6 20 4 20.0 -1.2 >sigma 1 47 ARG 7 9 13 6 46.2 0.5 . 1 48 ASP 4 5 16 3 18.8 -1.2 >sigma 1 49 GLY 3 10 11 8 72.7 2.2 >sigma 1 50 SER 4 11 14 9 64.3 1.7 >sigma 1 51 ARG 7 10 27 8 29.6 -0.5 . 1 52 PHE 7 25 57 18 31.6 -0.4 . 1 53 LEU 7 12 12 7 58.3 1.3 >sigma 1 54 GLU 5 10 16 6 37.5 -0.0 . 1 55 LEU 7 13 32 5 15.6 -1.4 >sigma 1 56 GLY 3 8 12 2 16.7 -1.4 >sigma 1 57 LEU 7 17 55 12 21.8 -1.0 >sigma 1 58 ASP 4 16 26 14 53.8 1.0 >sigma 1 59 SER 4 10 9 8 88.9 3.3 >sigma 1 60 VAL 5 18 21 11 52.4 0.9 . 1 61 ILE 6 18 46 15 32.6 -0.3 . 1 62 ALA 3 19 30 13 43.3 0.3 . 1 63 ALA 3 9 18 6 33.3 -0.3 . 1 64 GLN 7 12 18 5 27.8 -0.7 . 1 65 TRP 10 19 58 13 22.4 -1.0 >sigma 1 66 ILE 6 25 50 16 32.0 -0.4 . 1 67 ARG 7 11 17 7 41.2 0.2 . 1 68 GLU 5 16 20 8 40.0 0.1 . 1 69 ILE 6 24 52 19 36.5 -0.1 . 1 70 ASN 6 20 22 11 50.0 0.8 . 1 71 LYS 7 7 17 5 29.4 -0.6 . 1 72 HIS 6 7 17 7 41.2 0.2 . 1 73 TYR 6 17 37 14 37.8 -0.0 . 1 74 GLN 7 6 8 5 62.5 1.6 >sigma 1 75 LEU 7 8 29 5 17.2 -1.3 >sigma 1 76 LYS 7 6 11 5 45.5 0.5 . 1 77 ILE 6 16 37 10 27.0 -0.7 . 1 78 PRO 5 8 13 6 46.2 0.5 . 1 79 ALA 3 8 14 6 42.9 0.3 . 1 80 ASP 4 11 15 7 46.7 0.6 . 1 81 GLY 3 10 15 4 26.7 -0.7 . 1 82 ILE 6 19 50 16 32.0 -0.4 . 1 83 TYR 6 9 15 7 46.7 0.6 . 1 84 THR 4 8 13 8 61.5 1.5 >sigma 1 85 TYR 6 9 25 6 24.0 -0.9 . 1 86 PRO 5 3 24 2 8.3 -1.9 >sigma 1 87 VAL 5 14 31 10 32.3 -0.4 . 1 88 PHE 7 11 33 8 24.2 -0.9 . 1 89 LYS 7 12 22 10 45.5 0.5 . 1 90 ALA 3 19 21 10 47.6 0.6 . 1 91 PHE 7 22 61 15 24.6 -0.9 . 1 92 THR 4 19 24 11 45.8 0.5 . 1 93 GLN 7 7 15 5 33.3 -0.3 . 1 94 TRP 10 10 22 6 27.3 -0.7 . 1 95 VAL 5 25 38 14 36.8 -0.1 . 1 96 GLY 3 12 17 6 35.3 -0.2 . 1 97 THR 4 8 12 5 41.7 0.2 . 1 98 GLN 7 12 19 5 26.3 -0.8 . 1 99 LEU 7 14 24 8 33.3 -0.3 . 1 100 GLN 7 10 9 8 88.9 3.3 >sigma 1 101 PRO 5 10 7 6 85.7 3.1 >sigma 1 102 THR 4 7 5 4 80.0 2.7 >sigma 1 103 GLN 7 2 9 2 22.2 -1.0 >sigma 1 104 ALA 3 2 9 2 22.2 -1.0 >sigma 1 105 THR 4 4 8 4 50.0 0.8 . 1 106 ALA 3 3 6 3 50.0 0.8 . 1 107 ALA 3 5 8 3 37.5 -0.0 . 1 108 PRO 5 7 6 4 66.7 1.8 >sigma 1 109 VAL 5 5 9 4 44.4 0.4 . 1 110 GLN 7 3 8 3 37.5 -0.0 . 1 111 ARG 7 3 7 2 28.6 -0.6 . 1 112 GLU 5 3 8 2 25.0 -0.8 . 1 113 PRO 5 3 7 3 42.9 0.3 . 1 114 VAL 5 6 7 4 57.1 1.2 >sigma 1 115 ALA 3 6 7 3 42.9 0.3 . 1 116 THR 4 3 8 2 25.0 -0.8 . 1 117 ALA 3 3 9 3 33.3 -0.3 . 1 118 PRO 5 5 7 5 71.4 2.1 >sigma 1 119 GLN 7 7 12 6 50.0 0.8 . 1 120 PRO 5 5 8 3 37.5 -0.0 . 1 121 GLY 3 4 6 3 50.0 0.8 . 1 122 ALA 3 3 8 3 37.5 -0.0 . 1 123 GLN 7 4 11 3 27.3 -0.7 . 1 124 ALA 3 4 7 3 42.9 0.3 . 1 125 SER 4 2 10 2 20.0 -1.2 >sigma 1 126 ALA 3 1 9 1 11.1 -1.7 >sigma 1 127 GLN 7 5 13 5 38.5 0.0 . 1 128 ARG 7 8 21 7 33.3 -0.3 . 1 129 GLU 5 7 17 5 29.4 -0.6 . 1 130 SER 4 6 15 4 26.7 -0.7 . 1 131 ILE 6 17 51 15 29.4 -0.6 . 1 132 GLN 7 12 23 7 30.4 -0.5 . 1 133 ASP 4 13 16 9 56.3 1.2 >sigma 1 134 TYR 6 10 21 6 28.6 -0.6 . 1 135 LEU 7 20 50 14 28.0 -0.6 . 1 136 LYS 7 16 30 12 40.0 0.1 . 1 137 GLN 7 10 17 5 29.4 -0.6 . 1 138 SER 4 5 18 4 22.2 -1.0 >sigma 1 139 LEU 7 16 42 11 26.2 -0.8 . 1 140 GLY 3 8 18 6 33.3 -0.3 . 1 141 GLU 5 10 15 7 46.7 0.6 . 1 142 LEU 7 13 32 10 31.3 -0.4 . 1 143 LEU 7 10 18 4 22.2 -1.0 >sigma 1 144 PHE 7 7 12 5 41.7 0.2 . 1 145 LEU 7 10 12 7 58.3 1.3 >sigma 1 146 ASP 4 7 12 3 25.0 -0.8 . 1 147 PRO 5 5 8 3 37.5 -0.0 . 1 148 GLY 3 7 10 5 50.0 0.8 . 1 149 GLN 7 10 7 4 57.1 1.2 >sigma 1 150 LEU 7 14 22 5 22.7 -1.0 . 1 151 ARG 7 3 11 3 27.3 -0.7 . 1 152 SER 4 0 9 0 0.0 -2.4 >sigma 1 153 GLY 3 3 8 3 37.5 -0.0 . 1 154 ALA 3 10 17 9 52.9 1.0 . 1 155 GLN 7 14 16 9 56.3 1.2 >sigma 1 156 PHE 7 9 14 7 50.0 0.8 . 1 157 LEU 7 12 13 7 53.8 1.0 >sigma 1 158 ASP 4 11 14 6 42.9 0.3 . 1 159 LEU 7 6 11 2 18.2 -1.3 >sigma 1 160 GLY 3 7 8 4 50.0 0.8 . 1 161 MET 6 7 8 6 75.0 2.4 >sigma 1 162 ASP 4 10 13 7 53.8 1.0 >sigma 1 163 SER 4 4 10 4 40.0 0.1 . 1 164 VAL 5 8 16 5 31.3 -0.4 . 1 165 THR 4 11 22 7 31.8 -0.4 . 1 166 GLY 3 11 19 7 36.8 -0.1 . 1 167 THR 4 10 22 8 36.4 -0.1 . 1 168 GLN 7 10 16 8 50.0 0.8 . 1 169 TRP 10 24 44 16 36.4 -0.1 . 1 170 MET 6 10 40 9 22.5 -1.0 . 1 171 ARG 7 6 17 5 29.4 -0.6 . 1 172 GLY 3 8 14 6 42.9 0.3 . 1 173 VAL 5 17 33 13 39.4 0.1 . 1 174 SER 4 9 26 9 34.6 -0.2 . 1 175 ARG 7 7 15 4 26.7 -0.7 . 1 176 HIS 6 6 14 6 42.9 0.3 . 1 177 PHE 7 20 46 14 30.4 -0.5 . 1 178 SER 4 8 9 5 55.6 1.1 >sigma 1 179 ILE 6 14 48 12 25.0 -0.8 . 1 180 GLN 7 6 6 5 83.3 2.9 >sigma 1 181 LEU 7 10 35 7 20.0 -1.2 >sigma 1 182 ALA 3 8 14 7 50.0 0.8 . 1 183 ALA 3 4 16 3 18.8 -1.2 >sigma 1 184 ASP 4 13 13 8 61.5 1.5 >sigma 1 185 ALA 3 11 24 8 33.3 -0.3 . 1 186 ILE 6 15 26 10 38.5 0.0 . 1 187 TYR 6 13 14 7 50.0 0.8 . 1 188 THR 4 7 15 6 40.0 0.1 . 1 189 TRP 10 13 30 9 30.0 -0.5 . 1 190 PRO 5 5 11 4 36.4 -0.1 . 1 191 THR 4 16 23 11 47.8 0.6 . 1 192 LEU 7 7 29 5 17.2 -1.3 >sigma 1 193 LYS 7 10 15 7 46.7 0.6 . 1 194 SER 4 12 22 8 36.4 -0.1 . 1 195 LEU 7 14 37 7 18.9 -1.2 >sigma 1 196 ALA 3 14 22 11 50.0 0.8 . 1 197 ASP 4 13 15 7 46.7 0.6 . 1 198 GLU 5 15 24 10 41.7 0.2 . 1 199 VAL 5 29 45 23 51.1 0.8 . 1 200 ASP 4 14 23 12 52.2 0.9 . 1 201 ARG 7 10 13 8 61.5 1.5 >sigma 1 202 ARG 7 11 23 8 34.8 -0.2 . 1 203 VAL 5 13 27 11 40.7 0.2 . 1 204 GLN 7 5 8 5 62.5 1.6 >sigma stop_ save_
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