NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
623900 | 5n6r | 34101 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5n6r save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 218 _NOE_completeness_stats.Total_atom_count 3500 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1231 _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 49.2 _NOE_completeness_stats.Constraint_unexpanded_count 4035 _NOE_completeness_stats.Constraint_count 4035 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2927 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 91 _NOE_completeness_stats.Constraint_intraresidue_count 515 _NOE_completeness_stats.Constraint_surplus_count 757 _NOE_completeness_stats.Constraint_observed_count 2672 _NOE_completeness_stats.Constraint_expected_count 2501 _NOE_completeness_stats.Constraint_matched_count 1231 _NOE_completeness_stats.Constraint_unmatched_count 1441 _NOE_completeness_stats.Constraint_exp_nonobs_count 1270 _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 980 1017 530 52.1 0.7 . medium-range 1087 836 417 49.9 0.3 . long-range 605 648 284 43.8 -1.0 . 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 0 0 0 0 0 0 0 0 0 0 . 0 . . shell 2.00 2.50 169 132 0 6 21 27 23 22 18 8 . 7 78.1 78.1 shell 2.50 3.00 494 370 0 6 103 66 55 54 31 38 . 17 74.9 75.7 shell 3.00 3.50 651 352 0 0 4 29 79 71 55 58 . 56 54.1 65.0 shell 3.50 4.00 1187 377 0 0 0 22 91 64 57 70 . 73 31.8 49.2 shell 4.00 4.50 1719 524 0 0 0 0 74 141 77 96 . 136 30.5 41.6 shell 4.50 5.00 2515 456 0 0 0 0 5 45 95 85 . 226 18.1 32.8 shell 5.00 5.50 3280 297 0 0 0 0 0 3 52 81 . 161 9.1 25.0 shell 5.50 6.00 3932 120 0 0 0 0 0 0 9 23 . 88 3.1 18.8 shell 6.00 6.50 4085 33 0 0 0 0 0 0 0 0 . 33 0.8 14.8 shell 6.50 7.00 4453 10 0 0 0 0 0 0 0 0 . 10 0.2 11.9 shell 7.00 7.50 4738 1 0 0 0 0 0 0 0 0 . 1 0.0 9.8 shell 7.50 8.00 5325 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2 shell 8.00 8.50 5823 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0 shell 8.50 9.00 6165 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 sums . . 44536 2672 0 12 128 144 327 400 394 459 . 808 . . 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 ALA 3 6 3 2 66.7 1.0 >sigma 1 2 MET 6 7 8 3 37.5 -0.8 . 1 3 ALA 3 7 9 2 22.2 -1.7 >sigma 1 4 SER 4 13 10 7 70.0 1.2 >sigma 1 5 GLU 5 18 14 5 35.7 -0.9 . 1 6 LEU 7 18 18 6 33.3 -1.0 >sigma 1 7 ASP 4 20 14 6 42.9 -0.5 . 1 8 LEU 7 15 19 5 26.3 -1.5 >sigma 1 9 GLU 5 26 24 12 50.0 -0.0 . 1 10 LYS 7 18 15 7 46.7 -0.2 . 1 11 GLY 3 13 12 5 41.7 -0.5 . 1 12 LEU 7 31 33 17 51.5 0.1 . 1 13 GLU 5 15 20 7 35.0 -0.9 . 1 14 MET 6 21 17 10 58.8 0.5 . 1 15 ARG 7 26 22 12 54.5 0.3 . 1 16 LYS 7 31 30 11 36.7 -0.8 . 1 17 TRP 10 26 21 15 71.4 1.3 >sigma 1 18 VAL 5 35 30 14 46.7 -0.2 . 1 19 LEU 7 47 59 20 33.9 -1.0 >sigma 1 20 SER 4 18 18 9 50.0 -0.0 . 1 21 GLY 3 17 11 5 45.5 -0.3 . 1 22 ILE 6 48 49 20 40.8 -0.6 . 1 23 LEU 7 48 62 25 40.3 -0.6 . 1 24 ALA 3 27 17 12 70.6 1.3 >sigma 1 25 SER 4 20 13 5 38.5 -0.7 . 1 26 GLU 5 32 33 14 42.4 -0.5 . 1 27 GLU 5 32 22 14 63.6 0.8 . 1 28 THR 4 27 17 10 58.8 0.5 . 1 29 TYR 6 29 28 11 39.3 -0.7 . 1 30 LEU 7 47 52 23 44.2 -0.4 . 1 31 SER 4 28 14 10 71.4 1.3 >sigma 1 32 HIS 6 19 13 7 53.8 0.2 . 1 33 LEU 7 51 45 23 51.1 0.1 . 1 34 GLU 5 33 22 15 68.2 1.1 >sigma 1 35 ALA 3 21 16 10 62.5 0.8 . 1 36 LEU 7 37 27 16 59.3 0.6 . 1 37 LEU 7 46 43 24 55.8 0.3 . 1 38 LEU 7 30 24 14 58.3 0.5 . 1 39 PRO 5 30 27 16 59.3 0.6 . 1 40 MET 6 27 42 18 42.9 -0.5 . 1 41 LYS 7 9 17 4 23.5 -1.7 >sigma 1 42 PRO 5 20 17 11 64.7 0.9 . 1 43 LEU 7 33 38 19 50.0 -0.0 . 1 44 LYS 7 29 27 15 55.6 0.3 . 1 45 ALA 3 22 15 12 80.0 1.9 >sigma 1 46 ALA 3 23 19 11 57.9 0.5 . 1 47 ALA 3 26 27 12 44.4 -0.4 . 1 48 THR 4 17 11 8 72.7 1.4 >sigma 1 49 THR 4 16 10 5 50.0 -0.0 . 1 50 SER 4 4 5 1 20.0 -1.9 >sigma 1 51 GLN 7 2 6 0 0.0 -3.1 >sigma 1 52 PRO 5 10 17 5 29.4 -1.3 >sigma 1 53 VAL 5 24 18 7 38.9 -0.7 . 1 54 LEU 7 22 37 12 32.4 -1.1 >sigma 1 55 THR 4 23 22 11 50.0 -0.0 . 1 56 SER 4 17 17 9 52.9 0.2 . 1 57 GLN 7 11 16 6 37.5 -0.8 . 1 58 GLN 7 27 32 16 50.0 -0.0 . 1 59 ILE 6 46 55 26 47.3 -0.2 . 1 60 GLU 5 15 15 5 33.3 -1.0 >sigma 1 61 THR 4 38 27 19 70.4 1.3 >sigma 1 62 ILE 6 56 55 32 58.2 0.5 . 1 63 PHE 7 29 57 19 33.3 -1.0 >sigma 1 64 PHE 7 28 30 12 40.0 -0.6 . 1 65 LYS 7 32 53 19 35.8 -0.9 . 1 66 VAL 5 37 41 16 39.0 -0.7 . 1 67 PRO 5 16 29 9 31.0 -1.2 >sigma 1 68 GLU 5 23 33 13 39.4 -0.7 . 1 69 LEU 7 46 38 16 42.1 -0.5 . 1 70 TYR 6 58 46 27 58.7 0.5 . 1 71 GLU 5 28 21 12 57.1 0.4 . 1 72 ILE 6 45 46 19 41.3 -0.6 . 1 73 HIS 6 34 27 15 55.6 0.3 . 1 74 LYS 7 45 44 19 43.2 -0.4 . 1 75 GLU 5 28 17 9 52.9 0.2 . 1 76 PHE 7 51 49 27 55.1 0.3 . 1 77 TYR 6 56 57 25 43.9 -0.4 . 1 78 ASP 4 24 23 13 56.5 0.4 . 1 79 GLY 3 16 13 6 46.2 -0.3 . 1 80 LEU 7 49 59 23 39.0 -0.7 . 1 81 PHE 7 30 23 13 56.5 0.4 . 1 82 PRO 5 19 17 8 47.1 -0.2 . 1 83 ARG 7 22 26 9 34.6 -1.0 . 1 84 VAL 5 24 34 12 35.3 -0.9 . 1 85 GLN 7 17 15 9 60.0 0.6 . 1 86 GLN 7 21 9 7 77.8 1.7 >sigma 1 87 TRP 10 40 46 17 37.0 -0.8 . 1 88 SER 4 2 14 2 14.3 -2.2 >sigma 1 89 HIS 6 2 7 2 28.6 -1.3 >sigma 1 90 GLN 7 6 7 3 42.9 -0.5 . 1 91 GLN 7 10 12 5 41.7 -0.5 . 1 92 ARG 7 13 13 7 53.8 0.2 . 1 93 VAL 5 23 20 11 55.0 0.3 . 1 94 GLY 3 13 17 8 47.1 -0.2 . 1 95 ASP 4 16 13 8 61.5 0.7 . 1 96 LEU 7 30 38 13 34.2 -1.0 . 1 97 PHE 7 48 38 19 50.0 -0.0 . 1 98 GLN 7 34 21 14 66.7 1.0 >sigma 1 99 LYS 7 19 19 7 36.8 -0.8 . 1 100 LEU 7 35 28 17 60.7 0.7 . 1 101 ALA 3 22 24 9 37.5 -0.8 . 1 102 SER 4 10 13 3 23.1 -1.7 >sigma 1 103 GLN 7 36 29 14 48.3 -0.1 . 1 104 LEU 7 32 26 11 42.3 -0.5 . 1 105 GLY 3 6 12 3 25.0 -1.6 >sigma 1 106 VAL 5 38 36 19 52.8 0.2 . 1 107 TYR 6 35 32 17 53.1 0.2 . 1 108 ARG 7 33 33 13 39.4 -0.7 . 1 109 ALA 3 35 19 15 78.9 1.8 >sigma 1 110 PHE 7 52 39 22 56.4 0.4 . 1 111 VAL 5 50 46 25 54.3 0.3 . 1 112 ASP 4 21 17 11 64.7 0.9 . 1 113 ASN 6 22 15 8 53.3 0.2 . 1 114 TYR 6 38 34 17 50.0 -0.0 . 1 115 GLY 3 12 12 4 33.3 -1.0 >sigma 1 116 VAL 5 37 22 12 54.5 0.3 . 1 117 ALA 3 41 28 18 64.3 0.9 . 1 118 MET 6 23 24 8 33.3 -1.0 >sigma 1 119 GLU 5 24 17 6 35.3 -0.9 . 1 120 MET 6 40 35 19 54.3 0.3 . 1 121 ALA 3 36 30 19 63.3 0.8 . 1 122 GLU 5 23 16 7 43.8 -0.4 . 1 123 LYS 7 24 18 10 55.6 0.3 . 1 124 CYS 4 23 23 13 56.5 0.4 . 1 125 CYS 4 34 22 15 68.2 1.1 >sigma 1 126 GLN 7 14 12 5 41.7 -0.5 . 1 127 ALA 3 16 11 7 63.6 0.8 . 1 128 ASN 6 30 22 12 54.5 0.3 . 1 129 ALA 3 18 12 9 75.0 1.5 >sigma 1 130 GLN 7 27 14 10 71.4 1.3 >sigma 1 131 PHE 7 50 44 26 59.1 0.6 . 1 132 ALA 3 35 20 13 65.0 0.9 . 1 133 GLU 5 25 18 9 50.0 -0.0 . 1 134 ILE 6 29 23 11 47.8 -0.1 . 1 135 SER 4 18 15 7 46.7 -0.2 . 1 136 GLU 5 14 14 4 28.6 -1.3 >sigma 1 137 ASN 6 10 11 5 45.5 -0.3 . 1 138 LEU 7 15 21 8 38.1 -0.8 . 1 139 ARG 7 17 8 7 87.5 2.3 >sigma 1 140 ALA 3 16 7 5 71.4 1.3 >sigma 1 141 ARG 7 6 6 3 50.0 -0.0 . 1 142 SER 4 4 7 2 28.6 -1.3 >sigma 1 143 ASN 6 8 7 1 14.3 -2.2 >sigma 1 144 LYS 7 10 11 2 18.2 -2.0 >sigma 1 145 ASP 4 10 10 5 50.0 -0.0 . 1 146 ALA 3 13 9 5 55.6 0.3 . 1 147 LYS 7 5 8 4 50.0 -0.0 . 1 148 ASP 4 7 10 5 50.0 -0.0 . 1 149 PRO 5 10 8 6 75.0 1.5 >sigma 1 150 THR 4 12 12 8 66.7 1.0 >sigma 1 151 THR 4 8 8 5 62.5 0.8 . 1 152 LYS 7 11 8 7 87.5 2.3 >sigma 1 153 ASN 6 12 11 7 63.6 0.8 . 1 154 SER 4 15 14 8 57.1 0.4 . 1 155 LEU 7 51 39 25 64.1 0.9 . 1 156 GLU 5 15 29 10 34.5 -1.0 . 1 157 THR 4 27 24 14 58.3 0.5 . 1 158 LEU 7 34 30 15 50.0 -0.0 . 1 159 LEU 7 43 36 22 61.1 0.7 . 1 160 TYR 6 36 30 17 56.7 0.4 . 1 161 LYS 7 21 14 8 57.1 0.4 . 1 162 PRO 5 9 22 3 13.6 -2.3 >sigma 1 163 VAL 5 31 38 17 44.7 -0.3 . 1 164 ASP 4 19 13 9 69.2 1.2 >sigma 1 165 ARG 7 21 13 6 46.2 -0.3 . 1 166 VAL 5 30 22 13 59.1 0.6 . 1 167 THR 4 27 25 15 60.0 0.6 . 1 168 ARG 7 24 18 10 55.6 0.3 . 1 169 SER 4 25 12 8 66.7 1.0 >sigma 1 170 THR 4 26 26 16 61.5 0.7 . 1 171 LEU 7 31 25 13 52.0 0.1 . 1 172 VAL 5 44 34 22 64.7 0.9 . 1 173 LEU 7 51 44 24 54.5 0.3 . 1 174 HIS 6 26 20 10 50.0 -0.0 . 1 175 ASP 4 30 19 12 63.2 0.8 . 1 176 LEU 7 38 24 14 58.3 0.5 . 1 177 LEU 7 56 37 25 67.6 1.1 >sigma 1 178 LYS 7 22 14 9 64.3 0.9 . 1 179 HIS 6 12 10 5 50.0 -0.0 . 1 180 THR 4 21 23 13 56.5 0.4 . 1 181 PRO 5 12 15 7 46.7 -0.2 . 1 182 ALA 3 11 11 5 45.5 -0.3 . 1 183 SER 4 8 8 6 75.0 1.5 >sigma 1 184 HIS 6 23 25 13 52.0 0.1 . 1 185 PRO 5 9 11 5 45.5 -0.3 . 1 186 ASP 4 16 19 8 42.1 -0.5 . 1 187 HIS 6 24 28 12 42.9 -0.5 . 1 188 PRO 5 14 17 9 52.9 0.2 . 1 189 LEU 7 42 33 18 54.5 0.3 . 1 190 LEU 7 40 43 17 39.5 -0.7 . 1 191 GLN 7 28 25 16 64.0 0.9 . 1 192 ASP 4 28 14 9 64.3 0.9 . 1 193 ALA 3 31 23 13 56.5 0.4 . 1 194 LEU 7 40 48 18 37.5 -0.8 . 1 195 ARG 7 19 19 10 52.6 0.2 . 1 196 ILE 6 29 25 13 52.0 0.1 . 1 197 SER 4 15 20 10 50.0 -0.0 . 1 198 GLN 7 31 32 20 62.5 0.8 . 1 199 ASN 6 18 16 13 81.3 1.9 >sigma 1 200 PHE 7 38 48 18 37.5 -0.8 . 1 201 LEU 7 40 48 22 45.8 -0.3 . 1 202 SER 4 17 22 9 40.9 -0.6 . 1 203 SER 4 19 15 6 40.0 -0.6 . 1 204 ILE 6 45 52 20 38.5 -0.7 . 1 205 ASN 6 26 15 12 80.0 1.9 >sigma 1 206 GLU 5 8 10 3 30.0 -1.3 >sigma 1 207 GLU 5 14 23 7 30.4 -1.2 >sigma 1 208 ILE 6 40 37 20 54.1 0.2 . 1 209 THR 4 13 10 8 80.0 1.9 >sigma 1 210 PRO 5 8 8 7 87.5 2.3 >sigma 1 211 ARG 7 7 10 5 50.0 -0.0 . 1 212 ARG 7 3 9 2 22.2 -1.7 >sigma 1 213 GLN 7 2 9 2 22.2 -1.7 >sigma 1 214 SER 4 1 7 1 14.3 -2.2 >sigma 1 215 MET 6 0 7 0 0.0 -3.1 >sigma 1 216 THR 4 6 8 4 50.0 -0.0 . 1 217 VAL 5 12 8 8 100.0 3.1 >sigma 1 218 LYS 7 6 4 4 100.0 3.1 >sigma stop_ save_
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