NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
531030 | 2lcu | 17633 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lcu save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 15 _NOE_completeness_stats.Residue_count 223 _NOE_completeness_stats.Total_atom_count 3504 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1224 _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 40.8 _NOE_completeness_stats.Constraint_unexpanded_count 2163 _NOE_completeness_stats.Constraint_count 2163 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2528 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 6 _NOE_completeness_stats.Constraint_intraresidue_count 537 _NOE_completeness_stats.Constraint_surplus_count 16 _NOE_completeness_stats.Constraint_observed_count 1604 _NOE_completeness_stats.Constraint_expected_count 2517 _NOE_completeness_stats.Constraint_matched_count 1026 _NOE_completeness_stats.Constraint_unmatched_count 578 _NOE_completeness_stats.Constraint_exp_nonobs_count 1491 _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 731 935 625 66.8 1.0 . medium-range 538 765 237 31.0 -0.3 . long-range 335 817 164 20.1 -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 5 0 0 2 0 1 0 1 1 . 0 50.0 50.0 shell 2.00 2.50 156 109 34 40 11 4 0 6 6 1 . 7 69.9 68.7 shell 2.50 3.00 434 250 0 108 11 9 16 19 35 32 . 20 57.6 60.7 shell 3.00 3.50 778 328 0 0 13 158 24 38 33 29 . 33 42.2 50.2 shell 3.50 4.00 1139 334 0 0 0 80 105 51 36 26 . 36 29.3 40.8 shell 4.00 4.50 1887 391 0 0 0 0 226 74 45 15 . 31 20.7 32.2 shell 4.50 5.00 2666 98 0 0 0 0 1 20 37 12 . 28 3.7 21.4 shell 5.00 5.50 3643 50 0 0 0 0 0 0 19 5 . 26 1.4 14.6 shell 5.50 6.00 4339 23 0 0 0 0 0 0 0 8 . 15 0.5 10.6 shell 6.00 6.50 4427 12 0 0 0 0 0 0 0 0 . 12 0.3 8.2 shell 6.50 7.00 4492 4 0 0 0 0 0 0 0 0 . 4 0.1 6.7 shell 7.00 7.50 4852 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6 shell 7.50 8.00 5588 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7 shell 8.00 8.50 6049 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 shell 8.50 9.00 6362 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4 sums . . 46822 1604 34 148 37 251 373 208 212 129 . 212 . . 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 SER 4 0 3 0 0.0 -2.1 >sigma 1 2 SER 4 0 6 0 0.0 -2.1 >sigma 1 3 GLY 3 3 5 2 40.0 -0.3 . 1 4 ILE 6 6 5 3 60.0 0.6 . 1 5 GLU 5 6 6 3 50.0 0.2 . 1 6 GLY 3 5 6 4 66.7 0.9 . 1 7 CYS 4 6 4 3 75.0 1.3 >sigma 1 8 THR 4 8 4 4 100.0 2.4 >sigma 1 9 GLU 5 8 7 6 85.7 1.8 >sigma 1 10 ASP 4 8 6 5 83.3 1.7 >sigma 1 11 GLU 5 8 7 6 85.7 1.8 >sigma 1 12 LYS 7 8 8 7 87.5 1.9 >sigma 1 13 ARG 7 7 8 5 62.5 0.7 . 1 14 ASP 4 7 8 6 75.0 1.3 >sigma 1 15 SER 4 7 7 6 85.7 1.8 >sigma 1 16 VAL 5 8 5 5 100.0 2.4 >sigma 1 17 VAL 5 10 6 6 100.0 2.4 >sigma 1 18 GLU 5 9 6 6 100.0 2.4 >sigma 1 19 GLY 3 7 6 6 100.0 2.4 >sigma 1 20 ALA 3 6 5 5 100.0 2.4 >sigma 1 21 THR 4 6 7 4 57.1 0.5 . 1 22 SER 4 10 5 4 80.0 1.5 >sigma 1 23 VAL 5 9 8 6 75.0 1.3 >sigma 1 24 GLU 5 10 9 7 77.8 1.4 >sigma 1 25 ALA 3 15 17 10 58.8 0.6 . 1 26 SER 4 16 18 8 44.4 -0.1 . 1 27 LEU 7 20 39 10 25.6 -0.9 . 1 28 LYS 7 33 45 15 33.3 -0.6 . 1 29 GLU 5 23 24 13 54.2 0.3 . 1 30 GLN 7 24 34 15 44.1 -0.1 . 1 31 ILE 6 14 38 9 23.7 -1.0 >sigma 1 32 ASP 4 14 18 10 55.6 0.4 . 1 33 TRP 10 26 37 18 48.6 0.1 . 1 34 LEU 7 20 51 15 29.4 -0.8 . 1 35 ALA 3 18 24 11 45.8 -0.0 . 1 36 GLU 5 15 18 10 55.6 0.4 . 1 37 ARG 7 15 28 12 42.9 -0.2 . 1 38 TYR 6 36 51 24 47.1 0.0 . 1 39 SER 4 15 18 8 44.4 -0.1 . 1 40 ALA 3 19 15 10 66.7 0.9 . 1 41 ASP 4 10 16 5 31.3 -0.7 . 1 42 LEU 7 25 43 16 37.2 -0.4 . 1 43 THR 4 12 6 6 100.0 2.4 >sigma 1 44 ASN 6 7 8 6 75.0 1.3 >sigma 1 45 LYS 7 13 29 8 27.6 -0.9 . 1 46 ASP 4 7 5 4 80.0 1.5 >sigma 1 47 THR 4 25 28 12 42.9 -0.2 . 1 48 SER 4 9 8 6 75.0 1.3 >sigma 1 49 LYS 7 9 5 5 100.0 2.4 >sigma 1 50 TRP 10 35 43 18 41.9 -0.2 . 1 51 ASN 6 12 14 8 57.1 0.5 . 1 52 THR 4 14 32 9 28.1 -0.8 . 1 53 ASP 4 18 30 14 46.7 0.0 . 1 54 GLU 5 16 27 13 48.1 0.1 . 1 55 LYS 7 16 21 10 47.6 0.0 . 1 56 VAL 5 17 48 12 25.0 -1.0 . 1 57 LYS 7 18 27 12 44.4 -0.1 . 1 58 GLU 5 13 15 9 60.0 0.6 . 1 59 LEU 7 15 25 12 48.0 0.1 . 1 60 LEU 7 19 35 13 37.1 -0.4 . 1 61 ASN 6 13 12 8 66.7 0.9 . 1 62 GLU 5 7 14 6 42.9 -0.2 . 1 63 LYS 7 8 15 7 46.7 0.0 . 1 64 ALA 3 6 21 6 28.6 -0.8 . 1 65 VAL 5 6 15 5 33.3 -0.6 . 1 66 GLY 3 10 14 7 50.0 0.2 . 1 67 ILE 6 11 57 9 15.8 -1.4 >sigma 1 68 GLU 5 17 38 10 26.3 -0.9 . 1 69 SER 4 14 14 8 57.1 0.5 . 1 70 ARG 7 14 33 9 27.3 -0.9 . 1 71 LEU 7 16 64 12 18.8 -1.3 >sigma 1 72 LEU 7 18 39 12 30.8 -0.7 . 1 73 ALA 3 15 18 9 50.0 0.2 . 1 74 ILE 6 20 47 9 19.1 -1.2 >sigma 1 75 ALA 3 25 31 18 58.1 0.5 . 1 76 LYS 7 22 27 13 48.1 0.1 . 1 77 GLU 5 14 21 9 42.9 -0.2 . 1 78 PHE 7 11 33 6 18.2 -1.3 >sigma 1 79 HIS 6 30 35 17 48.6 0.1 . 1 80 LYS 7 10 21 6 28.6 -0.8 . 1 81 LEU 7 9 28 7 25.0 -1.0 . 1 82 LYS 7 10 24 7 29.2 -0.8 . 1 83 SER 4 17 29 12 41.4 -0.2 . 1 84 VAL 5 11 20 8 40.0 -0.3 . 1 85 LEU 7 19 36 14 38.9 -0.3 . 1 86 CYS 4 18 17 9 52.9 0.3 . 1 87 THR 4 23 19 11 57.9 0.5 . 1 88 GLY 3 8 7 4 57.1 0.5 . 1 89 VAL 5 19 21 7 33.3 -0.6 . 1 90 ASN 6 14 9 7 77.8 1.4 >sigma 1 91 GLU 5 7 17 5 29.4 -0.8 . 1 92 THR 4 9 11 6 54.5 0.4 . 1 93 PRO 5 14 26 10 38.5 -0.4 . 1 94 ALA 3 11 9 6 66.7 0.9 . 1 95 HIS 6 14 21 9 42.9 -0.2 . 1 96 VAL 5 18 23 8 34.8 -0.5 . 1 97 ALA 3 24 29 12 41.4 -0.2 . 1 98 ASN 6 10 13 8 61.5 0.7 . 1 99 ARG 7 25 47 14 29.8 -0.8 . 1 100 VAL 5 18 47 9 19.1 -1.2 >sigma 1 101 SER 4 10 17 4 23.5 -1.0 >sigma 1 102 PRO 5 4 22 3 13.6 -1.5 >sigma 1 103 GLY 3 4 16 4 25.0 -1.0 . 1 104 ASP 4 11 22 7 31.8 -0.7 . 1 105 ALA 3 12 32 10 31.3 -0.7 . 1 106 ILE 6 14 28 8 28.6 -0.8 . 1 107 SER 4 15 21 10 47.6 0.0 . 1 108 MET 6 29 49 18 36.7 -0.4 . 1 109 LEU 7 17 44 11 25.0 -1.0 . 1 110 TYR 6 23 28 14 50.0 0.2 . 1 111 VAL 5 18 46 12 26.1 -0.9 . 1 112 LEU 7 18 40 12 30.0 -0.8 . 1 113 SER 4 17 21 9 42.9 -0.2 . 1 114 ILE 6 17 26 9 34.6 -0.5 . 1 115 THR 4 16 29 13 44.8 -0.1 . 1 116 HIS 6 29 26 14 53.8 0.3 . 1 117 ARG 7 15 17 11 64.7 0.8 . 1 118 GLU 5 21 31 13 41.9 -0.2 . 1 119 LEU 7 14 34 11 32.4 -0.6 . 1 120 SER 4 15 15 10 66.7 0.9 . 1 121 SER 4 17 16 9 56.3 0.4 . 1 122 LEU 7 24 55 15 27.3 -0.9 . 1 123 LYS 7 19 29 11 37.9 -0.4 . 1 124 ASN 6 15 17 10 58.8 0.6 . 1 125 LYS 7 17 29 11 37.9 -0.4 . 1 126 ILE 6 18 55 16 29.1 -0.8 . 1 127 ASP 4 13 17 9 52.9 0.3 . 1 128 GLU 5 13 18 9 50.0 0.2 . 1 129 TRP 10 25 65 16 24.6 -1.0 . 1 130 LYS 7 11 19 9 47.4 0.0 . 1 131 LYS 7 11 14 9 64.3 0.8 . 1 132 VAL 5 14 27 9 33.3 -0.6 . 1 133 LYS 7 15 17 7 41.2 -0.2 . 1 134 ALA 3 19 15 11 73.3 1.2 >sigma 1 135 SER 4 17 17 10 58.8 0.6 . 1 136 GLU 5 7 8 6 75.0 1.3 >sigma 1 137 ASP 4 13 13 10 76.9 1.4 >sigma 1 138 GLY 3 8 8 8 100.0 2.4 >sigma 1 139 THR 4 14 22 11 50.0 0.2 . 1 140 LYS 7 13 10 7 70.0 1.1 >sigma 1 141 VAL 5 20 26 12 46.2 -0.0 . 1 142 ILE 6 23 45 14 31.1 -0.7 . 1 143 GLN 7 11 15 7 46.7 0.0 . 1 144 ASN 6 14 16 9 56.3 0.4 . 1 145 ILE 6 18 47 13 27.7 -0.9 . 1 146 LYS 7 10 21 4 19.0 -1.2 >sigma 1 147 ASP 4 15 20 6 30.0 -0.8 . 1 148 ASP 4 13 11 9 81.8 1.6 >sigma 1 149 ARG 7 13 22 9 40.9 -0.3 . 1 150 THR 4 28 38 16 42.1 -0.2 . 1 151 ASN 6 19 27 13 48.1 0.1 . 1 152 THR 4 14 17 9 52.9 0.3 . 1 153 TRP 10 43 59 21 35.6 -0.5 . 1 154 PHE 7 32 70 24 34.3 -0.6 . 1 155 VAL 5 19 27 13 48.1 0.1 . 1 156 ALA 3 15 17 11 64.7 0.8 . 1 157 HIS 6 15 34 11 32.4 -0.6 . 1 158 GLY 3 22 19 13 68.4 1.0 . 1 159 PHE 7 47 56 21 37.5 -0.4 . 1 160 LYS 7 12 23 4 17.4 -1.3 >sigma 1 161 VAL 5 18 27 13 48.1 0.1 . 1 162 ALA 3 8 16 7 43.8 -0.1 . 1 163 GLU 5 14 30 10 33.3 -0.6 . 1 164 LEU 7 26 40 17 42.5 -0.2 . 1 165 ASN 6 23 24 10 41.7 -0.2 . 1 166 ASP 4 6 12 4 33.3 -0.6 . 1 167 VAL 5 11 28 7 25.0 -1.0 . 1 168 THR 4 17 16 11 68.8 1.0 >sigma 1 169 LEU 7 13 36 10 27.8 -0.9 . 1 170 GLU 5 14 15 11 73.3 1.2 >sigma 1 171 LYS 7 13 21 8 38.1 -0.4 . 1 172 LEU 7 14 46 10 21.7 -1.1 >sigma 1 173 ALA 3 19 22 14 63.6 0.8 . 1 174 THR 4 15 14 9 64.3 0.8 . 1 175 VAL 5 17 27 12 44.4 -0.1 . 1 176 VAL 5 18 46 14 30.4 -0.7 . 1 177 ASN 6 16 21 12 57.1 0.5 . 1 178 GLU 5 14 14 9 64.3 0.8 . 1 179 LEU 7 14 24 10 41.7 -0.2 . 1 180 VAL 5 20 18 8 44.4 -0.1 . 1 181 SER 4 10 11 6 54.5 0.4 . 1 182 HIS 6 13 17 5 29.4 -0.8 . 1 183 LYS 7 6 12 4 33.3 -0.6 . 1 184 ASP 4 10 16 8 50.0 0.2 . 1 185 MET 6 13 39 10 25.6 -0.9 . 1 186 ILE 6 15 23 12 52.2 0.3 . 1 187 TYR 6 18 27 11 40.7 -0.3 . 1 188 ILE 6 17 40 11 27.5 -0.9 . 1 189 ASN 6 20 27 14 51.9 0.2 . 1 190 ASP 4 14 18 10 55.6 0.4 . 1 191 ALA 3 16 23 12 52.2 0.3 . 1 192 MET 6 21 40 14 35.0 -0.5 . 1 193 LYS 7 16 20 11 55.0 0.4 . 1 194 GLN 7 15 17 9 52.9 0.3 . 1 195 ASN 6 19 29 12 41.4 -0.2 . 1 196 VAL 5 20 34 14 41.2 -0.2 . 1 197 ASP 4 16 18 11 61.1 0.7 . 1 198 LYS 7 15 19 9 47.4 0.0 . 1 199 TRP 10 27 42 20 47.6 0.0 . 1 200 THR 4 14 18 10 55.6 0.4 . 1 201 LYS 7 15 16 9 56.3 0.4 . 1 202 GLU 5 16 19 11 57.9 0.5 . 1 203 GLU 5 16 21 12 57.1 0.5 . 1 204 SER 4 15 17 11 64.7 0.8 . 1 205 GLU 5 15 16 10 62.5 0.7 . 1 206 ARG 7 16 20 12 60.0 0.6 . 1 207 LEU 7 15 18 10 55.6 0.4 . 1 208 ALA 3 14 14 9 64.3 0.8 . 1 209 MET 6 14 17 10 58.8 0.6 . 1 210 MET 6 15 21 12 57.1 0.5 . 1 211 ALA 3 12 13 8 61.5 0.7 . 1 212 GLU 5 9 13 7 53.8 0.3 . 1 213 GLN 7 6 13 3 23.1 -1.1 >sigma 1 214 GLY 3 0 10 0 0.0 -2.1 >sigma 1 215 ILE 6 0 8 0 0.0 -2.1 >sigma 1 216 SER 4 0 8 0 0.0 -2.1 >sigma 1 217 GLY 3 0 6 0 0.0 -2.1 >sigma 1 218 ALA 3 0 6 0 0.0 -2.1 >sigma 1 219 LYS 7 0 7 0 0.0 -2.1 >sigma 1 220 GLY 3 0 7 0 0.0 -2.1 >sigma 1 221 LYS 7 0 8 0 0.0 -2.1 >sigma 1 222 LYS 7 0 10 0 0.0 -2.1 >sigma 1 223 ASP 4 0 5 0 0.0 -2.1 >sigma stop_ save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 12:29:54 AM GMT (wattos1)