NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
642315 | 6prq | 30637 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6prq save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 161 _NOE_completeness_stats.Total_atom_count 2391 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 840 _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 19.1 _NOE_completeness_stats.Constraint_unexpanded_count 1179 _NOE_completeness_stats.Constraint_count 1179 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2183 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 110 _NOE_completeness_stats.Constraint_intraresidue_count 65 _NOE_completeness_stats.Constraint_surplus_count 193 _NOE_completeness_stats.Constraint_observed_count 811 _NOE_completeness_stats.Constraint_expected_count 2049 _NOE_completeness_stats.Constraint_matched_count 391 _NOE_completeness_stats.Constraint_unmatched_count 420 _NOE_completeness_stats.Constraint_exp_nonobs_count 1658 _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 150 564 76 13.5 -0.9 . medium-range 121 263 47 17.9 0.0 . long-range 540 1222 268 21.9 0.9 . 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 34 17 0 5 6 3 3 0 0 0 . 0 50.0 50.0 shell 2.00 2.50 281 61 0 10 18 15 10 3 1 0 . 4 21.7 24.8 shell 2.50 3.00 357 111 0 7 40 23 22 10 2 2 . 5 31.1 28.1 shell 3.00 3.50 501 97 0 6 13 24 29 9 9 2 . 5 19.4 24.4 shell 3.50 4.00 876 105 0 0 3 32 42 13 11 2 . 2 12.0 19.1 shell 4.00 4.50 1468 146 0 0 1 1 39 59 31 10 . 5 9.9 15.3 shell 4.50 5.00 1947 117 0 0 0 0 9 30 49 21 . 8 6.0 12.0 shell 5.00 5.50 2422 79 0 0 0 0 2 3 24 27 . 23 3.3 9.3 shell 5.50 6.00 2717 40 0 0 0 0 0 0 7 12 . 21 1.5 7.3 shell 6.00 6.50 3086 23 0 0 0 0 0 0 0 3 . 20 0.7 5.8 shell 6.50 7.00 3387 11 0 0 0 0 0 0 0 0 . 11 0.3 4.7 shell 7.00 7.50 3772 2 0 0 0 0 0 0 0 0 . 2 0.1 3.9 shell 7.50 8.00 4088 2 0 0 0 0 0 0 0 0 . 2 0.0 3.3 shell 8.00 8.50 4212 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8 shell 8.50 9.00 4541 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4 sums . . 33689 811 0 28 81 98 156 127 134 79 . 108 . . 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 9 9 3 33.3 1.2 >sigma 1 2 ALA 3 8 11 5 45.5 2.1 >sigma 1 3 LEU 7 23 36 10 27.8 0.9 . 1 4 VAL 5 14 40 12 30.0 1.0 >sigma 1 5 ALA 3 9 13 3 23.1 0.5 . 1 6 HIS 6 7 9 4 44.4 2.0 >sigma 1 7 VAL 5 12 28 10 35.7 1.4 >sigma 1 8 THR 4 8 20 3 15.0 -0.0 . 1 9 SER 4 0 7 0 0.0 -1.0 >sigma 1 10 GLY 3 0 6 0 0.0 -1.0 >sigma 1 11 SER 4 0 6 0 0.0 -1.0 >sigma 1 12 GLY 3 0 6 0 0.0 -1.0 >sigma 1 13 GLY 3 0 6 0 0.0 -1.0 >sigma 1 14 SER 4 0 6 0 0.0 -1.0 >sigma 1 15 GLY 3 0 6 0 0.0 -1.0 >sigma 1 16 GLY 3 0 6 0 0.0 -1.0 >sigma 1 17 SER 4 0 7 0 0.0 -1.0 >sigma 1 18 GLY 3 0 7 0 0.0 -1.0 >sigma 1 19 GLY 3 0 6 0 0.0 -1.0 >sigma 1 20 SER 4 0 7 0 0.0 -1.0 >sigma 1 21 GLY 3 0 7 0 0.0 -1.0 >sigma 1 22 ARG 7 0 8 0 0.0 -1.0 >sigma 1 23 ASP 4 0 9 0 0.0 -1.0 >sigma 1 24 LEU 7 23 39 12 30.8 1.1 >sigma 1 25 ARG 7 9 23 3 13.0 -0.1 . 1 26 ALA 3 22 32 13 40.6 1.7 >sigma 1 27 GLU 5 4 24 2 8.3 -0.5 . 1 28 LEU 7 18 67 13 19.4 0.3 . 1 29 PRO 5 0 15 0 0.0 -1.0 >sigma 1 30 LEU 7 28 56 16 28.6 0.9 . 1 31 THR 4 19 36 8 22.2 0.5 . 1 32 LEU 7 36 60 18 30.0 1.0 >sigma 1 33 GLU 5 10 32 3 9.4 -0.4 . 1 34 GLU 5 9 31 4 12.9 -0.2 . 1 35 ALA 3 37 30 13 43.3 1.9 >sigma 1 36 PHE 7 10 46 6 13.0 -0.1 . 1 37 HIS 6 4 19 1 5.3 -0.7 . 1 38 GLY 3 0 17 0 0.0 -1.0 >sigma 1 39 GLY 3 0 6 0 0.0 -1.0 >sigma 1 40 GLU 5 0 14 0 0.0 -1.0 >sigma 1 41 ARG 7 0 29 0 0.0 -1.0 >sigma 1 42 VAL 5 8 21 2 9.5 -0.4 . 1 43 VAL 5 22 44 14 31.8 1.1 >sigma 1 44 GLU 5 0 15 0 0.0 -1.0 >sigma 1 45 VAL 5 34 41 19 46.3 2.1 >sigma 1 46 ALA 3 18 18 11 61.1 3.1 >sigma 1 47 GLY 3 6 7 3 42.9 1.9 >sigma 1 48 ARG 7 6 11 3 27.3 0.8 . 1 49 ARG 7 2 15 0 0.0 -1.0 >sigma 1 50 VAL 5 4 16 0 0.0 -1.0 >sigma 1 51 SER 4 3 11 0 0.0 -1.0 >sigma 1 52 VAL 5 11 50 10 20.0 0.3 . 1 53 ARG 7 3 19 2 10.5 -0.3 . 1 54 ILE 6 24 49 13 26.5 0.8 . 1 55 PRO 5 0 15 0 0.0 -1.0 >sigma 1 56 PRO 5 0 20 0 0.0 -1.0 >sigma 1 57 GLY 3 4 17 2 11.8 -0.2 . 1 58 VAL 5 34 44 20 45.5 2.1 >sigma 1 59 ARG 7 10 37 4 10.8 -0.3 . 1 60 GLU 5 9 25 2 8.0 -0.5 . 1 61 GLY 3 10 14 4 28.6 0.9 . 1 62 SER 4 8 23 5 21.7 0.4 . 1 63 VAL 5 10 24 6 25.0 0.7 . 1 64 ILE 6 33 56 13 23.2 0.6 . 1 65 ARG 7 2 21 1 4.8 -0.7 . 1 66 VAL 5 24 40 9 22.5 0.5 . 1 67 PRO 5 0 13 0 0.0 -1.0 >sigma 1 68 GLY 3 4 13 0 0.0 -1.0 >sigma 1 69 MET 6 14 39 6 15.4 0.0 . 1 70 GLY 3 8 23 2 8.7 -0.4 . 1 71 GLY 3 0 17 0 0.0 -1.0 >sigma 1 72 GLN 7 1 5 0 0.0 -1.0 >sigma 1 73 GLY 3 1 5 0 0.0 -1.0 >sigma 1 74 ASN 6 0 6 0 0.0 -1.0 >sigma 1 75 PRO 5 0 9 0 0.0 -1.0 >sigma 1 76 PRO 5 0 11 0 0.0 -1.0 >sigma 1 77 GLY 3 1 14 0 0.0 -1.0 >sigma 1 78 ASP 4 5 23 2 8.7 -0.4 . 1 79 LEU 7 46 67 22 32.8 1.2 >sigma 1 80 LEU 7 18 40 9 22.5 0.5 . 1 81 LEU 7 40 68 21 30.9 1.1 >sigma 1 82 VAL 5 13 33 5 15.2 -0.0 . 1 83 VAL 5 32 61 21 34.4 1.3 >sigma 1 84 ARG 7 5 31 1 3.2 -0.8 . 1 85 LEU 7 33 60 16 26.7 0.8 . 1 86 LEU 7 11 34 5 14.7 -0.0 . 1 87 PRO 5 0 8 0 0.0 -1.0 >sigma 1 88 HIS 6 8 14 3 21.4 0.4 . 1 89 PRO 5 0 9 0 0.0 -1.0 >sigma 1 90 VAL 5 29 27 12 44.4 2.0 >sigma 1 91 PHE 7 13 59 9 15.3 0.0 . 1 92 ARG 7 3 15 1 6.7 -0.6 . 1 93 LEU 7 11 46 7 15.2 0.0 . 1 94 GLU 5 2 16 2 12.5 -0.2 . 1 95 GLY 3 0 8 0 0.0 -1.0 >sigma 1 96 GLN 7 0 24 0 0.0 -1.0 >sigma 1 97 ASP 4 4 15 2 13.3 -0.1 . 1 98 LEU 7 20 63 7 11.1 -0.3 . 1 99 TYR 6 5 39 2 5.1 -0.7 . 1 100 ALA 3 21 20 7 35.0 1.4 >sigma 1 101 THR 4 9 15 3 20.0 0.3 . 1 102 LEU 7 32 60 19 31.7 1.1 >sigma 1 103 ASP 4 3 13 1 7.7 -0.5 . 1 104 VAL 5 13 58 9 15.5 0.0 . 1 105 PRO 5 0 33 0 0.0 -1.0 >sigma 1 106 ALA 3 12 17 4 23.5 0.6 . 1 107 PRO 5 0 19 0 0.0 -1.0 >sigma 1 108 ILE 6 15 52 4 7.7 -0.5 . 1 109 ALA 3 25 32 11 34.4 1.3 >sigma 1 110 VAL 5 17 29 10 34.5 1.3 >sigma 1 111 VAL 5 14 20 7 35.0 1.4 >sigma 1 112 GLY 3 7 20 4 20.0 0.3 . 1 113 GLY 3 6 18 4 22.2 0.5 . 1 114 LYS 7 2 17 2 11.8 -0.2 . 1 115 VAL 5 20 40 10 25.0 0.7 . 1 116 ARG 7 1 8 1 12.5 -0.2 . 1 117 ALA 3 25 21 12 57.1 2.9 >sigma 1 118 MET 6 16 14 4 28.6 0.9 . 1 119 THR 4 20 34 12 35.3 1.4 >sigma 1 120 LEU 7 38 58 13 22.4 0.5 . 1 121 GLU 5 5 20 3 15.0 -0.0 . 1 122 GLY 3 6 12 4 33.3 1.2 >sigma 1 123 PRO 5 0 11 0 0.0 -1.0 >sigma 1 124 VAL 5 28 35 16 45.7 2.1 >sigma 1 125 GLU 5 1 8 0 0.0 -1.0 >sigma 1 126 VAL 5 26 44 19 43.2 1.9 >sigma 1 127 ALA 3 17 12 3 25.0 0.7 . 1 128 VAL 5 20 49 8 16.3 0.1 . 1 129 PRO 5 0 23 0 0.0 -1.0 >sigma 1 130 PRO 5 0 13 0 0.0 -1.0 >sigma 1 131 ARG 7 1 14 1 7.1 -0.5 . 1 132 THR 4 11 33 6 18.2 0.2 . 1 133 GLN 7 7 19 3 15.8 0.0 . 1 134 ALA 3 12 24 5 20.8 0.4 . 1 135 GLY 3 9 11 4 36.4 1.4 >sigma 1 136 ARG 7 7 42 4 9.5 -0.4 . 1 137 LYS 7 5 20 0 0.0 -1.0 >sigma 1 138 LEU 7 18 56 6 10.7 -0.3 . 1 139 ARG 7 3 18 0 0.0 -1.0 >sigma 1 140 LEU 7 31 49 13 26.5 0.8 . 1 141 LYS 7 4 13 1 7.7 -0.5 . 1 142 GLY 3 3 11 2 18.2 0.2 . 1 143 LYS 7 4 33 2 6.1 -0.6 . 1 144 GLY 3 5 24 3 12.5 -0.2 . 1 145 PHE 7 10 54 6 11.1 -0.3 . 1 146 PRO 5 0 14 0 0.0 -1.0 >sigma 1 147 GLY 3 4 12 1 8.3 -0.5 . 1 148 PRO 5 0 11 0 0.0 -1.0 >sigma 1 149 ALA 3 3 12 2 16.7 0.1 . 1 150 GLY 3 4 8 3 37.5 1.5 >sigma 1 151 ARG 7 2 15 0 0.0 -1.0 >sigma 1 152 GLY 3 3 17 1 5.9 -0.6 . 1 153 ASP 4 10 22 2 9.1 -0.4 . 1 154 LEU 7 28 72 15 20.8 0.4 . 1 155 TYR 6 9 27 2 7.4 -0.5 . 1 156 LEU 7 42 69 20 29.0 0.9 . 1 157 GLU 5 3 21 1 4.8 -0.7 . 1 158 VAL 5 23 55 12 21.8 0.5 . 1 159 ARG 7 9 30 4 13.3 -0.1 . 1 160 ILE 6 19 42 11 26.2 0.8 . 1 161 THR 4 3 15 2 13.3 -0.1 . stop_ save_
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