NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
646624 | 6rk3 | 27503 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6rk3 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 185 _NOE_completeness_stats.Total_atom_count 2870 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 991 _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 34.0 _NOE_completeness_stats.Constraint_unexpanded_count 2271 _NOE_completeness_stats.Constraint_count 2271 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2475 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 157 _NOE_completeness_stats.Constraint_intraresidue_count 376 _NOE_completeness_stats.Constraint_surplus_count 7 _NOE_completeness_stats.Constraint_observed_count 1731 _NOE_completeness_stats.Constraint_expected_count 2469 _NOE_completeness_stats.Constraint_matched_count 839 _NOE_completeness_stats.Constraint_unmatched_count 892 _NOE_completeness_stats.Constraint_exp_nonobs_count 1630 _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 666 680 342 50.3 1.0 >sigma medium-range 270 398 99 24.9 -0.6 . long-range 795 1391 398 28.6 -0.4 . 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 17 4 0 0 0 1 2 1 0 0 . 0 23.5 23.5 shell 2.00 2.50 328 197 0 2 3 45 78 32 17 8 . 12 60.1 58.3 shell 2.50 3.00 385 145 0 1 0 10 35 37 29 13 . 20 37.7 47.4 shell 3.00 3.50 672 224 0 0 3 8 23 55 53 38 . 44 33.3 40.7 shell 3.50 4.00 1067 269 0 0 0 4 32 57 55 51 . 70 25.2 34.0 shell 4.00 4.50 1820 361 0 0 0 2 15 47 79 63 . 155 19.8 28.0 shell 4.50 5.00 2390 309 0 0 0 0 3 40 47 66 . 153 12.9 22.6 shell 5.00 5.50 2807 117 0 0 0 0 1 6 15 15 . 80 4.2 17.1 shell 5.50 6.00 3229 54 0 0 0 0 1 2 3 11 . 37 1.7 13.2 shell 6.00 6.50 3767 22 0 0 0 0 1 1 2 3 . 15 0.6 10.3 shell 6.50 7.00 4149 10 0 0 0 1 0 1 1 1 . 6 0.2 8.3 shell 7.00 7.50 4362 12 0 0 0 0 1 0 2 1 . 8 0.3 6.9 shell 7.50 8.00 4587 4 0 0 0 0 0 0 0 0 . 4 0.1 5.8 shell 8.00 8.50 4946 2 0 0 0 0 0 0 1 0 . 1 0.0 5.0 shell 8.50 9.00 5207 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 sums . . 39733 1730 0 3 6 71 192 279 304 270 . 605 . . 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 0 6 0 0.0 -1.6 >sigma 1 2 ILE 6 7 40 1 2.5 -1.5 >sigma 1 3 SER 4 5 15 2 13.3 -1.0 . 1 4 VAL 5 27 42 16 38.1 0.2 . 1 5 ASN 6 17 11 7 63.6 1.4 >sigma 1 6 ASP 4 21 12 7 58.3 1.1 >sigma 1 7 PHE 7 53 57 24 42.1 0.4 . 1 8 LYS 7 14 24 6 25.0 -0.4 . 1 9 THR 4 9 14 5 35.7 0.1 . 1 10 GLY 3 17 14 7 50.0 0.7 . 1 11 LEU 7 28 47 14 29.8 -0.2 . 1 12 THR 4 29 31 12 38.7 0.2 . 1 13 ILE 6 43 62 17 27.4 -0.3 . 1 14 SER 4 34 20 13 65.0 1.5 >sigma 1 15 VAL 5 23 35 8 22.9 -0.5 . 1 16 ASP 4 9 17 4 23.5 -0.5 . 1 17 ASN 6 15 5 3 60.0 1.2 >sigma 1 18 ALA 3 40 18 10 55.6 1.0 >sigma 1 19 ILE 6 37 63 13 20.6 -0.6 . 1 20 TRP 10 57 69 21 30.4 -0.2 . 1 21 LYS 7 40 41 14 34.1 -0.0 . 1 22 VAL 5 68 60 35 58.3 1.1 >sigma 1 23 ILE 6 36 34 16 47.1 0.6 . 1 24 ASP 4 25 22 11 50.0 0.7 . 1 25 PHE 7 38 40 19 47.5 0.6 . 1 26 GLN 7 20 20 7 35.0 0.0 . 1 27 HIS 6 19 17 8 47.1 0.6 . 1 28 VAL 5 30 25 12 48.0 0.7 . 1 29 LYS 7 3 16 0 0.0 -1.6 >sigma 1 30 PRO 5 0 31 0 0.0 -1.6 >sigma 1 31 GLY 3 0 10 0 0.0 -1.6 >sigma 1 32 LYS 7 0 20 0 0.0 -1.6 >sigma 1 33 GLY 3 0 9 0 0.0 -1.6 >sigma 1 34 SER 4 5 13 2 15.4 -0.9 . 1 35 ALA 3 20 22 6 27.3 -0.3 . 1 36 PHE 7 35 31 16 51.6 0.8 . 1 37 VAL 5 57 53 32 60.4 1.2 >sigma 1 38 ARG 7 30 28 12 42.9 0.4 . 1 39 SER 4 42 33 17 51.5 0.8 . 1 40 LYS 7 30 26 14 53.8 0.9 . 1 41 LEU 7 48 68 21 30.9 -0.2 . 1 42 ARG 7 32 45 16 35.6 0.1 . 1 43 ASN 6 35 33 12 36.4 0.1 . 1 44 LEU 7 28 45 10 22.2 -0.6 . 1 45 ARG 7 20 43 9 20.9 -0.6 . 1 46 THR 4 24 17 9 52.9 0.9 . 1 47 GLY 3 21 14 7 50.0 0.7 . 1 48 ALA 3 22 20 12 60.0 1.2 >sigma 1 49 ILE 6 15 22 8 36.4 0.1 . 1 50 GLN 7 12 28 6 21.4 -0.6 . 1 51 GLU 5 16 18 9 50.0 0.7 . 1 52 LYS 7 12 36 8 22.2 -0.6 . 1 53 THR 4 6 17 3 17.6 -0.8 . 1 54 PHE 7 40 56 22 39.3 0.2 . 1 55 ARG 7 14 23 11 47.8 0.6 . 1 56 ALA 3 22 20 9 45.0 0.5 . 1 57 GLY 3 0 7 0 0.0 -1.6 >sigma 1 58 GLU 5 0 14 0 0.0 -1.6 >sigma 1 59 LYS 7 0 10 0 0.0 -1.6 >sigma 1 60 VAL 5 0 39 0 0.0 -1.6 >sigma 1 61 GLU 5 0 11 0 0.0 -1.6 >sigma 1 62 PRO 5 9 27 5 18.5 -0.7 . 1 63 ALA 3 22 31 19 61.3 1.3 >sigma 1 64 MET 6 0 8 0 0.0 -1.6 >sigma 1 65 ILE 6 0 50 0 0.0 -1.6 >sigma 1 66 GLU 5 4 13 2 15.4 -0.9 . 1 67 ASN 6 6 14 5 35.7 0.1 . 1 68 ARG 7 17 32 9 28.1 -0.3 . 1 69 ARG 7 17 25 8 32.0 -0.1 . 1 70 MET 6 26 50 17 34.0 -0.0 . 1 71 GLN 7 29 25 13 52.0 0.8 . 1 72 TYR 6 20 47 11 23.4 -0.5 . 1 73 LEU 7 28 34 10 29.4 -0.2 . 1 74 TYR 6 20 21 7 33.3 -0.0 . 1 75 ALA 3 15 15 7 46.7 0.6 . 1 76 ASP 4 18 6 3 50.0 0.7 . 1 77 GLY 3 7 9 2 22.2 -0.6 . 1 78 ASP 4 7 12 4 33.3 -0.0 . 1 79 ASN 6 16 11 7 63.6 1.4 >sigma 1 80 HIS 6 29 34 12 35.3 0.1 . 1 81 VAL 5 41 35 16 45.7 0.5 . 1 82 PHE 7 45 63 24 38.1 0.2 . 1 83 MET 6 29 25 14 56.0 1.0 >sigma 1 84 ASP 4 29 29 10 34.5 0.0 . 1 85 ASN 6 15 21 5 23.8 -0.5 . 1 86 GLU 5 13 15 6 40.0 0.3 . 1 87 SER 4 13 13 6 46.2 0.6 . 1 88 PHE 7 21 10 4 40.0 0.3 . 1 89 GLU 5 22 18 10 55.6 1.0 >sigma 1 90 GLN 7 21 13 7 53.8 0.9 . 1 91 THR 4 28 27 13 48.1 0.7 . 1 92 GLU 5 24 14 8 57.1 1.1 >sigma 1 93 LEU 7 36 56 15 26.8 -0.4 . 1 94 SER 4 15 17 7 41.2 0.3 . 1 95 SER 4 18 17 8 47.1 0.6 . 1 96 ASP 4 14 13 7 53.8 0.9 . 1 97 TYR 6 17 45 11 24.4 -0.5 . 1 98 LEU 7 35 53 20 37.7 0.2 . 1 99 LYS 7 22 18 12 66.7 1.5 >sigma 1 100 GLU 5 14 18 9 50.0 0.7 . 1 101 GLU 5 22 38 15 39.5 0.2 . 1 102 LEU 7 30 26 12 46.2 0.6 . 1 103 ASN 6 18 20 10 50.0 0.7 . 1 104 TYR 6 25 50 12 24.0 -0.5 . 1 105 LEU 7 26 40 9 22.5 -0.6 . 1 106 LYS 7 12 34 7 20.6 -0.6 . 1 107 GLU 5 12 15 5 33.3 -0.0 . 1 108 GLY 3 11 15 7 46.7 0.6 . 1 109 MET 6 21 36 10 27.8 -0.3 . 1 110 GLU 5 17 16 6 37.5 0.2 . 1 111 VAL 5 16 44 8 18.2 -0.8 . 1 112 GLN 7 18 29 10 34.5 0.0 . 1 113 ILE 6 23 59 12 20.3 -0.7 . 1 114 GLN 7 24 30 10 33.3 -0.0 . 1 115 THR 4 31 29 15 51.7 0.8 . 1 116 TYR 6 23 45 13 28.9 -0.3 . 1 117 GLU 5 0 7 0 0.0 -1.6 >sigma 1 118 GLY 3 7 10 5 50.0 0.7 . 1 119 GLU 5 14 15 7 46.7 0.6 . 1 120 THR 4 15 26 9 34.6 0.0 . 1 121 ILE 6 23 63 11 17.5 -0.8 . 1 122 GLY 3 24 16 10 62.5 1.3 >sigma 1 123 VAL 5 21 40 12 30.0 -0.2 . 1 124 GLU 5 17 16 8 50.0 0.7 . 1 125 LEU 7 7 37 4 10.8 -1.1 >sigma 1 126 PRO 5 4 25 3 12.0 -1.0 >sigma 1 127 LYS 7 9 15 7 46.7 0.6 . 1 128 THR 4 25 21 13 61.9 1.3 >sigma 1 129 VAL 5 32 51 22 43.1 0.4 . 1 130 GLU 5 18 28 11 39.3 0.2 . 1 131 LEU 7 30 64 19 29.7 -0.2 . 1 132 THR 4 30 27 19 70.4 1.7 >sigma 1 133 VAL 5 32 56 23 41.1 0.3 . 1 134 THR 4 11 19 3 15.8 -0.9 . 1 135 GLU 5 0 12 0 0.0 -1.6 >sigma 1 136 THR 4 15 31 8 25.8 -0.4 . 1 137 GLU 5 6 13 2 15.4 -0.9 . 1 138 PRO 5 0 11 0 0.0 -1.6 >sigma 1 139 GLY 3 1 7 0 0.0 -1.6 >sigma 1 140 ILE 6 0 11 0 0.0 -1.6 >sigma 1 141 LYS 7 0 10 0 0.0 -1.6 >sigma 1 142 GLY 3 0 8 0 0.0 -1.6 >sigma 1 143 ASP 4 0 8 0 0.0 -1.6 >sigma 1 144 THR 4 0 6 0 0.0 -1.6 >sigma 1 145 ALA 3 0 8 0 0.0 -1.6 >sigma 1 146 THR 4 0 7 0 0.0 -1.6 >sigma 1 147 GLY 3 0 8 0 0.0 -1.6 >sigma 1 148 ALA 3 3 10 3 30.0 -0.2 . 1 149 THR 4 20 22 15 68.2 1.6 >sigma 1 150 LYS 7 21 37 11 29.7 -0.2 . 1 151 SER 4 12 9 6 66.7 1.5 >sigma 1 152 ALA 3 31 32 18 56.3 1.0 >sigma 1 153 THR 4 19 25 10 40.0 0.3 . 1 154 VAL 5 37 61 23 37.7 0.2 . 1 155 GLU 5 28 30 20 66.7 1.5 >sigma 1 156 THR 4 30 35 17 48.6 0.7 . 1 157 GLY 3 12 12 7 58.3 1.1 >sigma 1 158 TYR 6 24 31 13 41.9 0.4 . 1 159 THR 4 12 15 7 46.7 0.6 . 1 160 LEU 7 24 40 13 32.5 -0.1 . 1 161 ASN 6 20 16 11 68.8 1.6 >sigma 1 162 VAL 5 29 56 16 28.6 -0.3 . 1 163 PRO 5 10 36 6 16.7 -0.8 . 1 164 LEU 7 19 32 13 40.6 0.3 . 1 165 PHE 7 12 24 7 29.2 -0.2 . 1 166 VAL 5 28 45 17 37.8 0.2 . 1 167 ASN 6 17 13 9 69.2 1.7 >sigma 1 168 GLU 5 10 24 7 29.2 -0.2 . 1 169 GLY 3 15 14 11 78.6 2.1 >sigma 1 170 ASP 4 18 23 9 39.1 0.2 . 1 171 VAL 5 13 22 5 22.7 -0.5 . 1 172 LEU 7 12 46 5 10.9 -1.1 >sigma 1 173 ILE 6 14 42 8 19.0 -0.7 . 1 174 ILE 6 36 57 15 26.3 -0.4 . 1 175 ASN 6 31 28 17 60.7 1.3 >sigma 1 176 THR 4 17 28 9 32.1 -0.1 . 1 177 GLY 3 15 7 6 85.7 2.4 >sigma 1 178 ASP 4 17 11 11 100.0 3.1 >sigma 1 179 GLY 3 19 12 9 75.0 1.9 >sigma 1 180 SER 4 16 17 12 70.6 1.7 >sigma 1 181 TYR 6 17 22 7 31.8 -0.1 . 1 182 ILE 6 21 39 12 30.8 -0.2 . 1 183 SER 4 1 7 0 0.0 -1.6 >sigma 1 184 ARG 7 0 20 0 0.0 -1.6 >sigma 1 185 GLY 3 0 13 0 0.0 -1.6 >sigma stop_ save_
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