NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
575824 | 2me9 | 19521 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2me9 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 3223 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1141 _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 18.1 _NOE_completeness_stats.Constraint_unexpanded_count 676 _NOE_completeness_stats.Constraint_count 676 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1644 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 99 _NOE_completeness_stats.Constraint_intraresidue_count 32 _NOE_completeness_stats.Constraint_surplus_count 36 _NOE_completeness_stats.Constraint_observed_count 509 _NOE_completeness_stats.Constraint_expected_count 1621 _NOE_completeness_stats.Constraint_matched_count 294 _NOE_completeness_stats.Constraint_unmatched_count 215 _NOE_completeness_stats.Constraint_exp_nonobs_count 1327 _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 238 865 195 22.5 0.7 . medium-range 164 494 48 9.7 -1.0 . long-range 107 262 51 19.5 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 1 1 0 0 1 0 0 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 88 41 1 21 11 3 3 2 0 0 . 0 46.6 47.2 shell 2.50 3.00 296 152 6 59 58 21 3 5 0 0 . 0 51.4 50.4 shell 3.00 3.50 451 38 0 2 6 17 7 2 1 1 . 2 8.4 27.8 shell 3.50 4.00 785 62 0 1 3 31 10 3 9 3 . 2 7.9 18.1 shell 4.00 4.50 1049 78 0 0 1 16 32 11 8 3 . 7 7.4 13.9 shell 4.50 5.00 1947 58 0 0 0 3 3 12 12 9 . 19 3.0 9.3 shell 5.00 5.50 2630 36 0 0 0 0 3 3 3 8 . 19 1.4 6.4 shell 5.50 6.00 3197 26 0 0 0 0 0 0 3 2 . 21 0.8 4.7 shell 6.00 6.50 3212 12 0 0 0 0 0 0 1 2 . 9 0.4 3.7 shell 6.50 7.00 3571 3 0 0 0 0 0 0 0 1 . 2 0.1 2.9 shell 7.00 7.50 3735 2 0 0 0 0 0 0 0 0 . 2 0.1 2.4 shell 7.50 8.00 4385 0 0 0 0 0 0 0 0 0 . 0 0.0 2.0 shell 8.00 8.50 4600 0 0 0 0 0 0 0 0 0 . 0 0.0 1.7 shell 8.50 9.00 4927 0 0 0 0 0 0 0 0 0 . 0 0.0 1.5 sums . . 34874 509 7 83 80 91 61 38 37 29 . 83 . . 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 HIS 6 0 6 0 0.0 -1.8 >sigma 1 3 SER 4 0 8 0 0.0 -1.8 >sigma 1 4 MET 6 3 11 2 18.2 -0.0 . 1 5 SER 4 2 8 2 25.0 0.6 . 1 6 GLN 7 3 12 3 25.0 0.6 . 1 7 SER 4 3 16 2 12.5 -0.6 . 1 8 ASN 6 3 27 2 7.4 -1.1 >sigma 1 9 ARG 7 3 32 2 6.3 -1.2 >sigma 1 10 GLU 5 8 18 2 11.1 -0.7 . 1 11 LEU 7 14 25 6 24.0 0.5 . 1 12 VAL 5 21 41 11 26.8 0.8 . 1 13 VAL 5 10 25 5 20.0 0.1 . 1 14 ASP 4 8 17 4 23.5 0.5 . 1 15 PHE 7 4 19 2 10.5 -0.8 . 1 16 LEU 7 29 47 11 23.4 0.5 . 1 17 SER 4 6 16 2 12.5 -0.6 . 1 18 TYR 6 4 18 4 22.2 0.4 . 1 19 LYS 7 4 16 2 12.5 -0.6 . 1 20 LEU 7 21 34 8 23.5 0.5 . 1 21 SER 4 3 13 2 15.4 -0.3 . 1 22 GLN 7 5 12 3 25.0 0.6 . 1 23 LYS 7 5 11 3 27.3 0.8 . 1 24 GLY 3 3 9 2 22.2 0.4 . 1 25 TYR 6 7 8 3 37.5 1.8 >sigma 1 26 SER 4 5 8 3 37.5 1.8 >sigma 1 27 TRP 10 7 10 3 30.0 1.1 >sigma 1 28 SER 4 3 12 3 25.0 0.6 . 1 29 GLN 7 4 10 3 30.0 1.1 >sigma 1 30 PHE 7 1 9 1 11.1 -0.7 . 1 31 SER 4 4 12 3 25.0 0.6 . 1 32 ASP 4 4 7 3 42.9 2.3 >sigma 1 33 VAL 5 9 8 5 62.5 4.2 >sigma 1 34 GLU 5 4 8 4 50.0 3.0 >sigma 1 35 GLU 5 3 8 2 25.0 0.6 . 1 36 ASN 6 3 9 2 22.2 0.4 . 1 37 ARG 7 1 9 1 11.1 -0.7 . 1 38 THR 4 1 9 1 11.1 -0.7 . 1 39 GLU 5 1 8 1 12.5 -0.6 . 1 40 ALA 3 0 7 0 0.0 -1.8 >sigma 1 41 PRO 5 0 7 0 0.0 -1.8 >sigma 1 42 GLU 5 0 8 0 0.0 -1.8 >sigma 1 43 GLY 3 1 7 1 14.3 -0.4 . 1 44 THR 4 2 7 2 28.6 1.0 . 1 45 GLU 5 2 8 2 25.0 0.6 . 1 46 SER 4 1 7 1 14.3 -0.4 . 1 47 GLU 5 2 9 1 11.1 -0.7 . 1 48 MET 6 3 7 2 28.6 1.0 . 1 49 GLU 5 4 5 2 40.0 2.0 >sigma 1 50 THR 4 1 5 1 20.0 0.1 . 1 51 PRO 5 0 7 0 0.0 -1.8 >sigma 1 52 SER 4 1 9 1 11.1 -0.7 . 1 53 ALA 3 3 8 3 37.5 1.8 >sigma 1 54 ILE 6 5 10 2 20.0 0.1 . 1 55 ASN 6 4 10 4 40.0 2.0 >sigma 1 56 GLY 3 2 7 2 28.6 1.0 . 1 57 ASN 6 4 10 2 20.0 0.1 . 1 58 PRO 5 0 9 0 0.0 -1.8 >sigma 1 59 SER 4 3 9 1 11.1 -0.7 . 1 60 TRP 10 2 7 2 28.6 1.0 . 1 61 HIS 6 3 7 2 28.6 1.0 . 1 62 LEU 7 2 7 1 14.3 -0.4 . 1 63 ALA 3 3 6 2 33.3 1.4 >sigma 1 64 ASP 4 1 6 1 16.7 -0.2 . 1 65 SER 4 1 8 1 12.5 -0.6 . 1 66 PRO 5 0 8 0 0.0 -1.8 >sigma 1 67 ALA 3 1 7 1 14.3 -0.4 . 1 68 VAL 5 2 10 2 20.0 0.1 . 1 69 ASN 6 2 8 2 25.0 0.6 . 1 70 GLY 3 2 7 2 28.6 1.0 . 1 71 ALA 3 1 6 1 16.7 -0.2 . 1 72 THR 4 0 6 0 0.0 -1.8 >sigma 1 73 GLY 3 1 6 1 16.7 -0.2 . 1 74 HIS 6 2 7 2 28.6 1.0 . 1 75 SER 4 2 6 2 33.3 1.4 >sigma 1 76 SER 4 1 6 1 16.7 -0.2 . 1 77 SER 4 0 7 0 0.0 -1.8 >sigma 1 78 LEU 7 0 10 0 0.0 -1.8 >sigma 1 79 ASP 4 0 10 0 0.0 -1.8 >sigma 1 80 ALA 3 0 6 0 0.0 -1.8 >sigma 1 81 ARG 7 0 8 0 0.0 -1.8 >sigma 1 82 GLU 5 3 9 1 11.1 -0.7 . 1 83 VAL 5 4 8 1 12.5 -0.6 . 1 84 ILE 6 2 18 0 0.0 -1.8 >sigma 1 85 PRO 5 0 16 0 0.0 -1.8 >sigma 1 86 MET 6 2 12 1 8.3 -1.0 . 1 87 ALA 3 2 15 2 13.3 -0.5 . 1 88 ALA 3 2 19 2 10.5 -0.8 . 1 89 VAL 5 6 15 3 20.0 0.1 . 1 90 LYS 7 3 10 2 20.0 0.1 . 1 91 GLN 7 4 19 3 15.8 -0.3 . 1 92 ALA 3 5 17 3 17.6 -0.1 . 1 93 LEU 7 12 18 7 38.9 1.9 >sigma 1 94 ARG 7 5 24 4 16.7 -0.2 . 1 95 GLU 5 4 17 2 11.8 -0.6 . 1 96 ALA 3 5 15 3 20.0 0.1 . 1 97 GLY 3 5 15 3 20.0 0.1 . 1 98 ASP 4 5 17 2 11.8 -0.6 . 1 99 GLU 5 4 15 4 26.7 0.8 . 1 100 PHE 7 4 16 2 12.5 -0.6 . 1 101 GLU 5 5 16 4 25.0 0.6 . 1 102 LEU 7 5 15 2 13.3 -0.5 . 1 103 ARG 7 3 17 3 17.6 -0.1 . 1 104 TYR 6 3 8 2 25.0 0.6 . 1 105 ARG 7 2 12 2 16.7 -0.2 . 1 106 ARG 7 2 7 2 28.6 1.0 . 1 107 ALA 3 2 7 2 28.6 1.0 . 1 108 PHE 7 2 8 1 12.5 -0.6 . 1 109 SER 4 3 14 0 0.0 -1.8 >sigma 1 110 ASP 4 3 10 1 10.0 -0.8 . 1 111 LEU 7 19 35 7 20.0 0.1 . 1 112 THR 4 5 16 3 18.8 0.0 . 1 113 SER 4 4 11 2 18.2 -0.0 . 1 114 GLN 7 6 13 3 23.1 0.4 . 1 115 LEU 7 18 39 12 30.8 1.2 >sigma 1 116 HIS 6 3 7 2 28.6 1.0 . 1 117 ILE 6 11 33 9 27.3 0.8 . 1 118 THR 4 3 11 1 9.1 -0.9 . 1 119 PRO 5 0 8 0 0.0 -1.8 >sigma 1 120 GLY 3 1 7 0 0.0 -1.8 >sigma 1 121 THR 4 1 7 1 14.3 -0.4 . 1 122 ALA 3 1 11 1 9.1 -0.9 . 1 123 TYR 6 2 13 1 7.7 -1.0 >sigma 1 124 GLN 7 2 13 2 15.4 -0.3 . 1 125 SER 4 4 17 3 17.6 -0.1 . 1 126 PHE 7 3 25 2 8.0 -1.0 . 1 127 GLU 5 3 19 3 15.8 -0.3 . 1 128 GLN 7 7 14 2 14.3 -0.4 . 1 129 VAL 5 16 40 10 25.0 0.6 . 1 130 VAL 5 12 33 5 15.2 -0.3 . 1 131 ASN 6 3 17 3 17.6 -0.1 . 1 132 GLU 5 5 16 3 18.8 0.0 . 1 133 LEU 7 12 27 7 25.9 0.7 . 1 134 PHE 7 6 22 3 13.6 -0.5 . 1 135 ARG 7 3 12 3 25.0 0.6 . 1 136 ASP 4 3 8 2 25.0 0.6 . 1 137 GLY 3 4 8 2 25.0 0.6 . 1 138 VAL 5 15 36 8 22.2 0.4 . 1 139 ASN 6 7 17 4 23.5 0.5 . 1 140 TRP 10 8 14 1 7.1 -1.1 >sigma 1 141 GLY 3 4 13 2 15.4 -0.3 . 1 142 ARG 7 4 22 3 13.6 -0.5 . 1 143 ILE 6 12 39 9 23.1 0.4 . 1 144 VAL 5 7 27 4 14.8 -0.3 . 1 145 ALA 3 5 19 4 21.1 0.2 . 1 146 PHE 7 4 30 2 6.7 -1.1 >sigma 1 147 PHE 7 3 16 2 12.5 -0.6 . 1 148 SER 4 5 16 3 18.8 0.0 . 1 149 PHE 7 6 28 2 7.1 -1.1 >sigma 1 150 GLY 3 6 17 3 17.6 -0.1 . 1 151 GLY 3 7 14 3 21.4 0.3 . 1 152 ALA 3 5 15 2 13.3 -0.5 . 1 153 LEU 7 19 36 13 36.1 1.7 >sigma 1 154 CYS 4 6 36 5 13.9 -0.4 . 1 155 VAL 5 11 16 3 18.8 0.0 . 1 156 GLU 5 5 14 3 21.4 0.3 . 1 157 SER 4 8 16 2 12.5 -0.6 . 1 158 VAL 5 14 26 8 30.8 1.2 >sigma 1 159 ASP 4 6 13 4 30.8 1.2 >sigma 1 160 LYS 7 5 12 3 25.0 0.6 . 1 161 GLU 5 4 9 2 22.2 0.4 . 1 162 MET 6 4 14 3 21.4 0.3 . 1 163 GLN 7 5 12 2 16.7 -0.2 . 1 164 VAL 5 11 11 4 36.4 1.7 >sigma 1 165 LEU 7 13 34 7 20.6 0.2 . 1 166 VAL 5 16 37 9 24.3 0.6 . 1 167 SER 4 7 13 5 38.5 1.9 >sigma 1 168 ARG 7 8 25 3 12.0 -0.6 . 1 169 ILE 6 17 50 8 16.0 -0.2 . 1 170 ALA 3 8 30 3 10.0 -0.8 . 1 171 ALA 3 5 14 2 14.3 -0.4 . 1 172 TRP 10 5 26 2 7.7 -1.0 >sigma 1 173 MET 6 3 39 3 7.7 -1.0 >sigma 1 174 ALA 3 3 34 3 8.8 -0.9 . 1 175 THR 4 5 17 4 23.5 0.5 . 1 176 TYR 6 3 24 2 8.3 -1.0 . 1 177 LEU 7 23 59 14 23.7 0.5 . 1 178 ASN 6 4 16 3 18.8 0.0 . 1 179 ASP 4 4 16 4 25.0 0.6 . 1 180 HIS 6 3 14 3 21.4 0.3 . 1 181 LEU 7 24 63 13 20.6 0.2 . 1 182 GLU 5 7 22 2 9.1 -0.9 . 1 183 PRO 5 0 21 0 0.0 -1.8 >sigma 1 184 TRP 10 5 27 1 3.7 -1.4 >sigma 1 185 ILE 6 15 47 7 14.9 -0.3 . 1 186 GLN 7 4 17 3 17.6 -0.1 . 1 187 GLU 5 2 13 2 15.4 -0.3 . 1 188 ASN 6 5 15 4 26.7 0.8 . 1 189 GLY 3 2 7 2 28.6 1.0 . 1 190 GLY 3 3 13 3 23.1 0.4 . 1 191 TRP 10 7 21 2 9.5 -0.9 . 1 192 ASP 4 3 14 2 14.3 -0.4 . 1 193 THR 4 4 14 2 14.3 -0.4 . 1 194 PHE 7 5 12 2 16.7 -0.2 . 1 195 VAL 5 9 21 5 23.8 0.5 . 1 196 GLU 5 5 16 4 25.0 0.6 . 1 197 LEU 7 10 14 2 14.3 -0.4 . 1 198 TYR 6 5 8 2 25.0 0.6 . 1 199 GLY 3 5 8 2 25.0 0.6 . 1 200 ASN 6 5 9 2 22.2 0.4 . 1 201 ASN 6 2 7 2 28.6 1.0 . 1 202 ALA 3 2 6 2 33.3 1.4 >sigma 1 203 ALA 3 3 10 3 30.0 1.1 >sigma 1 204 ALA 3 2 7 2 28.6 1.0 . 1 205 GLU 5 3 8 3 37.5 1.8 >sigma 1 206 SER 4 2 8 2 25.0 0.6 . 1 207 ARG 7 1 10 1 10.0 -0.8 . 1 208 LYS 7 1 9 1 11.1 -0.7 . 1 209 GLY 3 2 6 2 33.3 1.4 >sigma 1 210 GLN 7 2 7 2 28.6 1.0 . 1 211 GLU 5 2 8 2 25.0 0.6 . 1 212 ARG 7 1 4 1 25.0 0.6 . stop_ save_
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