NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
389560 | 1nku | 5668 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1nku save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 25 _NOE_completeness_stats.Residue_count 188 _NOE_completeness_stats.Total_atom_count 2920 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1028 _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 39.1 _NOE_completeness_stats.Constraint_unexpanded_count 1642 _NOE_completeness_stats.Constraint_count 1754 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2148 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 8 _NOE_completeness_stats.Constraint_intraresidue_count 241 _NOE_completeness_stats.Constraint_surplus_count 24 _NOE_completeness_stats.Constraint_observed_count 1481 _NOE_completeness_stats.Constraint_expected_count 2131 _NOE_completeness_stats.Constraint_matched_count 834 _NOE_completeness_stats.Constraint_unmatched_count 647 _NOE_completeness_stats.Constraint_exp_nonobs_count 1297 _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 477 833 383 46.0 1.0 >sigma medium-range 463 614 218 35.5 -0.4 . long-range 541 684 233 34.1 -0.6 . 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 1 0 0 0 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 104 80 0 39 18 7 1 0 15 0 . 0 76.9 77.1 shell 2.50 3.00 408 256 0 99 27 63 2 0 65 0 . 0 62.7 65.7 shell 3.00 3.50 639 236 0 3 25 82 8 0 118 0 . 0 36.9 49.7 shell 3.50 4.00 979 261 0 1 12 62 7 0 176 0 . 3 26.7 39.1 shell 4.00 4.50 1542 281 0 0 0 2 4 0 275 0 . 0 18.2 30.4 shell 4.50 5.00 2268 187 0 0 1 1 1 0 182 0 . 2 8.2 21.9 shell 5.00 5.50 2941 83 0 0 0 2 0 0 77 0 . 4 2.8 15.6 shell 5.50 6.00 3365 35 0 0 0 0 0 0 30 0 . 5 1.0 11.6 shell 6.00 6.50 3618 20 0 0 1 0 0 0 18 0 . 1 0.6 9.1 shell 6.50 7.00 3939 13 0 0 0 2 0 0 11 0 . 0 0.3 7.3 shell 7.00 7.50 4278 6 0 0 0 0 0 0 6 0 . 0 0.1 6.1 shell 7.50 8.00 4979 3 0 0 0 0 0 0 3 0 . 0 0.1 5.0 shell 8.00 8.50 5279 3 0 0 0 0 0 0 2 0 . 1 0.1 4.3 shell 8.50 9.00 5620 5 0 0 0 1 0 0 4 0 . 0 0.1 3.7 sums . . 39960 1470 0 143 84 222 23 0 982 0 . 16 . . 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 3 4 2 50.0 0.5 . 1 2 GLU 5 6 9 4 44.4 0.2 . 1 3 ARG 7 8 15 4 26.7 -0.9 . 1 4 CYS 4 13 21 6 28.6 -0.7 . 1 5 GLY 3 5 14 4 28.6 -0.7 . 1 6 TRP 10 12 27 9 33.3 -0.5 . 1 7 VAL 5 15 28 7 25.0 -1.0 . 1 8 SER 4 0 8 0 0.0 -2.5 >sigma 1 9 GLN 7 0 9 0 0.0 -2.5 >sigma 1 10 ASP 4 0 19 0 0.0 -2.5 >sigma 1 11 PRO 5 6 11 4 36.4 -0.3 . 1 12 LEU 7 18 31 13 41.9 0.1 . 1 13 TYR 6 8 39 4 10.3 -1.8 >sigma 1 14 ILE 6 21 37 13 35.1 -0.4 . 1 15 ALA 3 13 17 10 58.8 1.1 >sigma 1 16 TYR 6 15 35 8 22.9 -1.1 >sigma 1 17 HIS 6 13 28 7 25.0 -1.0 . 1 18 ASP 4 6 11 5 45.5 0.3 . 1 19 ASN 6 8 15 6 40.0 -0.1 . 1 20 GLU 5 6 18 3 16.7 -1.5 >sigma 1 21 TRP 10 12 35 4 11.4 -1.8 >sigma 1 22 GLY 3 6 12 3 25.0 -1.0 . 1 23 VAL 5 9 17 5 29.4 -0.7 . 1 24 PRO 5 4 15 3 20.0 -1.3 >sigma 1 25 GLU 5 19 21 9 42.9 0.1 . 1 26 THR 4 21 12 8 66.7 1.5 >sigma 1 27 ASP 4 20 19 8 42.1 0.1 . 1 28 SER 4 12 20 6 30.0 -0.7 . 1 29 LYS 7 8 16 5 31.3 -0.6 . 1 30 LYS 7 10 24 4 16.7 -1.5 >sigma 1 31 LEU 7 28 42 8 19.0 -1.3 >sigma 1 32 PHE 7 21 25 9 36.0 -0.3 . 1 33 GLU 5 9 17 6 35.3 -0.3 . 1 34 MET 6 13 28 7 25.0 -1.0 . 1 35 ILE 6 34 44 15 34.1 -0.4 . 1 36 CYS 4 8 14 5 35.7 -0.3 . 1 37 LEU 7 21 32 7 21.9 -1.1 >sigma 1 38 GLU 5 5 29 2 6.9 -2.1 >sigma 1 39 GLY 3 8 20 4 20.0 -1.3 >sigma 1 40 GLN 7 5 24 2 8.3 -2.0 >sigma 1 41 GLN 7 19 25 11 44.0 0.2 . 1 42 ALA 3 12 20 9 45.0 0.2 . 1 43 GLY 3 5 5 4 80.0 2.4 >sigma 1 44 LEU 7 17 27 12 44.4 0.2 . 1 45 SER 4 12 15 7 46.7 0.3 . 1 46 TRP 10 8 22 5 22.7 -1.1 >sigma 1 47 ILE 6 25 42 16 38.1 -0.2 . 1 48 THR 4 18 36 13 36.1 -0.3 . 1 49 VAL 5 24 47 15 31.9 -0.5 . 1 50 LEU 7 26 48 17 35.4 -0.3 . 1 51 LYS 7 16 24 11 45.8 0.3 . 1 52 LYS 7 8 44 5 11.4 -1.8 >sigma 1 53 ARG 7 18 37 10 27.0 -0.8 . 1 54 GLU 5 10 16 6 37.5 -0.2 . 1 55 ASN 6 12 18 9 50.0 0.5 . 1 56 TYR 6 21 44 16 36.4 -0.3 . 1 57 ARG 7 11 29 7 24.1 -1.0 >sigma 1 58 ALA 3 12 11 7 63.6 1.4 >sigma 1 59 CYS 4 12 20 8 40.0 -0.1 . 1 60 PHE 7 29 49 17 34.7 -0.4 . 1 61 HIS 6 8 18 4 22.2 -1.1 >sigma 1 62 GLN 7 8 11 4 36.4 -0.3 . 1 63 PHE 7 15 19 4 21.1 -1.2 >sigma 1 64 ASP 4 11 11 4 36.4 -0.3 . 1 65 PRO 5 15 14 7 50.0 0.5 . 1 66 VAL 5 21 21 11 52.4 0.7 . 1 67 LYS 7 18 22 11 50.0 0.5 . 1 68 VAL 5 36 36 19 52.8 0.7 . 1 69 ALA 3 28 29 15 51.7 0.6 . 1 70 ALA 3 13 13 10 76.9 2.2 >sigma 1 71 MET 6 26 36 13 36.1 -0.3 . 1 72 GLN 7 11 17 6 35.3 -0.3 . 1 73 GLU 5 10 13 6 46.2 0.3 . 1 74 GLU 5 9 14 6 42.9 0.1 . 1 75 ASP 4 13 23 7 30.4 -0.6 . 1 76 VAL 5 35 41 24 58.5 1.1 >sigma 1 77 GLU 5 16 19 13 68.4 1.7 >sigma 1 78 ARG 7 10 16 7 43.8 0.2 . 1 79 LEU 7 41 31 19 61.3 1.2 >sigma 1 80 VAL 5 29 26 18 69.2 1.7 >sigma 1 81 GLN 7 11 15 7 46.7 0.3 . 1 82 ASP 4 14 9 5 55.6 0.9 . 1 83 ALA 3 9 10 5 50.0 0.5 . 1 84 GLY 3 8 7 6 85.7 2.7 >sigma 1 85 ILE 6 27 40 12 30.0 -0.7 . 1 86 ILE 6 16 39 8 20.5 -1.2 >sigma 1 87 ARG 7 6 9 3 33.3 -0.5 . 1 88 HIS 6 14 13 7 53.8 0.8 . 1 89 ARG 7 18 22 14 63.6 1.4 >sigma 1 90 GLY 3 10 13 4 30.8 -0.6 . 1 91 LYS 7 7 23 5 21.7 -1.2 >sigma 1 92 ILE 6 35 57 25 43.9 0.2 . 1 93 GLN 7 19 24 14 58.3 1.0 >sigma 1 94 ALA 3 16 20 11 55.0 0.8 . 1 95 ILE 6 24 35 16 45.7 0.3 . 1 96 ILE 6 33 42 19 45.2 0.3 . 1 97 GLY 3 11 15 7 46.7 0.3 . 1 98 ASN 6 16 21 8 38.1 -0.2 . 1 99 ALA 3 30 26 18 69.2 1.7 >sigma 1 100 ARG 7 19 25 13 52.0 0.7 . 1 101 ALA 3 23 18 11 61.1 1.2 >sigma 1 102 TYR 6 32 38 15 39.5 -0.1 . 1 103 LEU 7 27 26 13 50.0 0.5 . 1 104 GLN 7 12 15 7 46.7 0.3 . 1 105 MET 6 26 31 13 41.9 0.1 . 1 106 GLU 5 14 22 9 40.9 -0.0 . 1 107 GLN 7 12 15 9 60.0 1.1 >sigma 1 108 ASN 6 9 15 7 46.7 0.3 . 1 109 GLY 3 7 13 7 53.8 0.8 . 1 110 GLU 5 5 16 5 31.3 -0.6 . 1 111 PRO 5 11 21 8 38.1 -0.2 . 1 112 PHE 7 32 28 12 42.9 0.1 . 1 113 ALA 3 28 33 15 45.5 0.3 . 1 114 ASP 4 14 20 12 60.0 1.1 >sigma 1 115 PHE 7 32 33 17 51.5 0.6 . 1 116 VAL 5 31 38 15 39.5 -0.1 . 1 117 TRP 10 42 51 19 37.3 -0.2 . 1 118 SER 4 8 15 6 40.0 -0.1 . 1 119 PHE 7 30 34 17 50.0 0.5 . 1 120 VAL 5 23 33 16 48.5 0.5 . 1 121 ASN 6 14 11 8 72.7 1.9 >sigma 1 122 HIS 6 13 16 7 43.8 0.2 . 1 123 GLN 7 14 12 6 50.0 0.5 . 1 124 PRO 5 10 17 5 29.4 -0.7 . 1 125 GLN 7 16 19 9 47.4 0.4 . 1 126 MET 6 7 12 3 25.0 -1.0 . 1 127 THR 4 17 21 9 42.9 0.1 . 1 128 GLN 7 10 8 5 62.5 1.3 >sigma 1 129 ALA 3 25 19 14 73.7 2.0 >sigma 1 130 THR 4 17 17 10 58.8 1.1 >sigma 1 131 THR 4 20 23 13 56.5 0.9 . 1 132 LEU 7 22 30 15 50.0 0.5 . 1 133 SER 4 9 12 5 41.7 0.0 . 1 134 GLU 5 17 26 13 50.0 0.5 . 1 135 ILE 6 22 35 15 42.9 0.1 . 1 136 PRO 5 13 14 8 57.1 1.0 . 1 137 THR 4 12 11 6 54.5 0.8 . 1 138 SER 4 14 12 9 75.0 2.1 >sigma 1 139 THR 4 23 20 11 55.0 0.8 . 1 140 PRO 5 7 11 5 45.5 0.3 . 1 141 ALA 3 25 19 12 63.2 1.3 >sigma 1 142 SER 4 14 23 10 43.5 0.2 . 1 143 ASP 4 13 13 7 53.8 0.8 . 1 144 ALA 3 20 16 10 62.5 1.3 >sigma 1 145 LEU 7 37 45 22 48.9 0.5 . 1 146 SER 4 11 20 7 35.0 -0.4 . 1 147 LYS 7 11 17 8 47.1 0.4 . 1 148 ALA 3 22 26 17 65.4 1.5 >sigma 1 149 LEU 7 36 51 13 25.5 -0.9 . 1 150 LYS 7 16 23 11 47.8 0.4 . 1 151 LYS 7 11 16 10 62.5 1.3 >sigma 1 152 ARG 7 13 32 10 31.3 -0.6 . 1 153 GLY 3 10 10 7 70.0 1.8 >sigma 1 154 PHE 7 25 47 12 25.5 -0.9 . 1 155 LYS 7 14 17 7 41.2 0.0 . 1 156 PHE 7 18 24 9 37.5 -0.2 . 1 157 VAL 5 32 35 15 42.9 0.1 . 1 158 GLY 3 9 13 4 30.8 -0.6 . 1 159 THR 4 10 16 6 37.5 -0.2 . 1 160 THR 4 15 14 8 57.1 1.0 . 1 161 ILE 6 42 44 21 47.7 0.4 . 1 162 CYS 4 18 20 12 60.0 1.1 >sigma 1 163 TYR 6 26 28 11 39.3 -0.1 . 1 164 SER 4 17 19 8 42.1 0.1 . 1 165 PHE 7 27 60 14 23.3 -1.1 >sigma 1 166 MET 6 26 43 14 32.6 -0.5 . 1 167 GLN 7 10 21 7 33.3 -0.5 . 1 168 ALA 3 14 18 8 44.4 0.2 . 1 169 CYS 4 10 28 7 25.0 -1.0 . 1 170 GLY 3 8 17 3 17.6 -1.4 >sigma 1 171 LEU 7 35 46 16 34.8 -0.4 . 1 172 VAL 5 26 30 13 43.3 0.1 . 1 173 ASN 6 9 13 6 46.2 0.3 . 1 174 ASP 4 9 14 6 42.9 0.1 . 1 175 HIS 6 7 24 3 12.5 -1.7 >sigma 1 176 VAL 5 23 23 7 30.4 -0.6 . 1 177 VAL 5 19 19 6 31.6 -0.6 . 1 178 GLY 3 1 10 0 0.0 -2.5 >sigma 1 179 CYS 4 9 23 7 30.4 -0.6 . 1 180 CYS 4 10 6 5 83.3 2.6 >sigma 1 181 CYS 4 8 10 5 50.0 0.5 . 1 182 TYR 6 21 25 10 40.0 -0.1 . 1 183 PRO 5 8 13 6 46.2 0.3 . 1 184 GLY 3 8 12 5 41.7 0.0 . 1 185 ASN 6 5 8 4 50.0 0.5 . 1 186 LYS 7 4 9 1 11.1 -1.8 >sigma 1 187 PRO 5 0 5 0 0.0 -2.5 >sigma stop_ save_
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