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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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392794 |
1q59 ![]() ![]() |
5897 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1q59 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 1 _NOE_completeness_stats.Residue_count 172 _NOE_completeness_stats.Total_atom_count 2726 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 950 _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 22.0 _NOE_completeness_stats.Constraint_unexpanded_count 1074 _NOE_completeness_stats.Constraint_count 1074 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2628 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 132 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 942 _NOE_completeness_stats.Constraint_expected_count 2628 _NOE_completeness_stats.Constraint_matched_count 579 _NOE_completeness_stats.Constraint_unmatched_count 363 _NOE_completeness_stats.Constraint_exp_nonobs_count 2049 _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 295 899 222 24.7 1.0 >sigma medium-range 286 790 165 20.9 -0.4 . long-range 361 939 192 20.4 -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 2.00 137 58 0 0 1 9 8 7 8 22 . 3 42.3 42.3 shell 2.00 2.50 305 85 0 0 2 17 6 6 23 25 . 6 27.9 32.4 shell 2.50 3.00 477 156 0 0 0 41 11 9 65 29 . 1 32.7 32.5 shell 3.00 3.50 628 133 0 0 3 21 14 11 46 37 . 1 21.2 27.9 shell 3.50 4.00 1081 147 0 0 0 23 7 7 64 40 . 6 13.6 22.0 shell 4.00 4.50 1723 126 0 0 0 0 14 11 49 46 . 6 7.3 16.2 shell 4.50 5.00 2192 90 0 0 0 0 0 12 38 38 . 2 4.1 12.2 shell 5.00 5.50 2566 84 0 0 0 0 0 0 43 37 . 4 3.3 9.6 shell 5.50 6.00 3073 56 0 0 0 0 0 0 6 45 . 5 1.8 7.7 shell 6.00 6.50 3446 7 0 0 0 0 0 0 0 5 . 2 0.2 6.0 shell 6.50 7.00 3860 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8 shell 7.00 7.50 4053 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 shell 7.50 8.00 4494 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4 shell 8.00 8.50 4971 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9 shell 8.50 9.00 5162 0 0 0 0 0 0 0 0 0 . 0 0.0 2.5 sums . . 38168 942 0 0 6 111 60 63 342 324 . 36 . . 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 4 0 0.0 -1.3 >sigma 1 2 ALA 3 0 6 0 0.0 -1.3 >sigma 1 3 TYR 6 0 11 0 0.0 -1.3 >sigma 1 4 SER 4 0 9 0 0.0 -1.3 >sigma 1 5 THR 4 16 30 6 20.0 0.0 . 1 6 ARG 7 1 26 1 3.8 -1.0 >sigma 1 7 GLU 5 4 23 3 13.0 -0.4 . 1 8 ILE 6 49 74 24 32.4 0.9 . 1 9 LEU 7 14 53 9 17.0 -0.2 . 1 10 LEU 7 6 30 4 13.3 -0.4 . 1 11 ALA 3 16 31 8 25.8 0.4 . 1 12 LEU 7 31 63 20 31.7 0.8 . 1 13 CYS 4 8 25 6 24.0 0.3 . 1 14 ILE 6 24 35 14 40.0 1.4 >sigma 1 15 ARG 7 9 55 9 16.4 -0.2 . 1 16 ASP 4 14 24 8 33.3 0.9 . 1 17 SER 4 7 34 5 14.7 -0.3 . 1 18 ARG 7 3 46 2 4.3 -1.0 . 1 19 VAL 5 22 41 14 34.1 1.0 . 1 20 HIS 6 18 27 9 33.3 0.9 . 1 21 GLY 3 2 24 1 4.2 -1.0 . 1 22 ASN 6 1 7 0 0.0 -1.3 >sigma 1 23 GLY 3 1 5 1 20.0 0.0 . 1 24 THR 4 4 8 4 50.0 2.0 >sigma 1 25 LEU 7 8 35 7 20.0 0.0 . 1 26 HIS 6 10 39 5 12.8 -0.4 . 1 27 PRO 5 17 23 12 52.2 2.2 >sigma 1 28 VAL 5 19 47 12 25.5 0.4 . 1 29 LEU 7 7 44 5 11.4 -0.5 . 1 30 GLU 5 7 25 6 24.0 0.3 . 1 31 LEU 7 2 16 2 12.5 -0.5 . 1 32 ALA 3 2 23 2 8.7 -0.7 . 1 33 ALA 3 0 16 0 0.0 -1.3 >sigma 1 34 ARG 7 2 35 2 5.7 -0.9 . 1 35 GLU 5 3 10 2 20.0 0.0 . 1 36 THR 4 1 9 0 0.0 -1.3 >sigma 1 37 PRO 5 0 11 0 0.0 -1.3 >sigma 1 38 LEU 7 2 17 2 11.8 -0.5 . 1 39 ARG 7 3 12 2 16.7 -0.2 . 1 40 LEU 7 4 27 1 3.7 -1.0 >sigma 1 41 SER 4 5 16 3 18.8 -0.0 . 1 42 PRO 5 12 26 8 30.8 0.7 . 1 43 GLU 5 1 15 1 6.7 -0.8 . 1 44 ASP 4 6 19 2 10.5 -0.6 . 1 45 THR 4 2 25 2 8.0 -0.7 . 1 46 VAL 5 14 53 10 18.9 -0.0 . 1 47 VAL 5 24 59 19 32.2 0.8 . 1 48 LEU 7 4 27 4 14.8 -0.3 . 1 49 ARG 7 9 47 6 12.8 -0.4 . 1 50 TYR 6 59 78 37 47.4 1.8 >sigma 1 51 HIS 6 22 40 14 35.0 1.0 >sigma 1 52 VAL 5 15 33 12 36.4 1.1 >sigma 1 53 LEU 7 18 62 13 21.0 0.1 . 1 54 LEU 7 21 72 14 19.4 0.0 . 1 55 GLU 5 10 28 9 32.1 0.8 . 1 56 GLU 5 10 25 8 32.0 0.8 . 1 57 ILE 6 26 43 19 44.2 1.6 >sigma 1 58 ILE 6 29 62 20 32.3 0.8 . 1 59 GLU 5 5 20 4 20.0 0.0 . 1 60 ARG 7 4 24 2 8.3 -0.7 . 1 61 ASN 6 16 27 8 29.6 0.7 . 1 62 SER 4 5 19 2 10.5 -0.6 . 1 63 GLU 5 4 15 3 20.0 0.0 . 1 64 THR 4 12 37 10 27.0 0.5 . 1 65 PHE 7 37 59 21 35.6 1.1 >sigma 1 66 THR 4 16 22 10 45.5 1.7 >sigma 1 67 GLU 5 7 24 7 29.2 0.6 . 1 68 THR 4 2 28 2 7.1 -0.8 . 1 69 TRP 10 16 49 8 16.3 -0.2 . 1 70 ASN 6 12 18 11 61.1 2.7 >sigma 1 71 ARG 7 3 17 3 17.6 -0.1 . 1 72 PHE 7 18 40 9 22.5 0.2 . 1 73 ILE 6 18 28 11 39.3 1.3 >sigma 1 74 THR 4 6 12 5 41.7 1.5 >sigma 1 75 HIS 6 3 23 1 4.3 -1.0 . 1 76 THR 4 1 20 1 5.0 -0.9 . 1 77 GLU 5 0 13 0 0.0 -1.3 >sigma 1 78 HIS 6 1 15 1 6.7 -0.8 . 1 79 VAL 5 2 31 1 3.2 -1.1 >sigma 1 80 ASP 4 1 17 0 0.0 -1.3 >sigma 1 81 LEU 7 12 40 3 7.5 -0.8 . 1 82 ASP 4 0 28 0 0.0 -1.3 >sigma 1 83 PHE 7 25 34 8 23.5 0.3 . 1 84 ASN 6 10 18 6 33.3 0.9 . 1 85 SER 4 7 16 5 31.3 0.8 . 1 86 VAL 5 25 51 14 27.5 0.5 . 1 87 PHE 7 51 61 31 50.8 2.1 >sigma 1 88 LEU 7 18 46 7 15.2 -0.3 . 1 89 GLU 5 0 26 0 0.0 -1.3 >sigma 1 90 ILE 6 18 70 7 10.0 -0.6 . 1 91 PHE 7 3 64 0 0.0 -1.3 >sigma 1 92 HIS 6 0 19 0 0.0 -1.3 >sigma 1 93 ARG 7 0 23 0 0.0 -1.3 >sigma 1 94 GLY 3 0 15 0 0.0 -1.3 >sigma 1 95 ASP 4 0 11 0 0.0 -1.3 >sigma 1 96 PRO 5 1 31 0 0.0 -1.3 >sigma 1 97 SER 4 5 18 1 5.6 -0.9 . 1 98 LEU 7 41 91 28 30.8 0.7 . 1 99 GLY 3 7 31 5 16.1 -0.2 . 1 100 ARG 7 4 66 3 4.5 -1.0 . 1 101 ALA 3 25 48 19 39.6 1.3 >sigma 1 102 LEU 7 18 70 14 20.0 0.0 . 1 103 ALA 3 16 38 12 31.6 0.8 . 1 104 TRP 10 31 79 17 21.5 0.1 . 1 105 MET 6 11 47 7 14.9 -0.3 . 1 106 ALA 3 15 44 12 27.3 0.5 . 1 107 TRP 10 17 79 7 8.9 -0.7 . 1 108 CYS 4 4 20 2 10.0 -0.6 . 1 109 MET 6 9 38 7 18.4 -0.1 . 1 110 HIS 6 13 40 7 17.5 -0.1 . 1 111 ALA 3 1 26 1 3.8 -1.0 >sigma 1 112 CYS 4 7 23 7 30.4 0.7 . 1 113 ARG 7 7 24 7 29.2 0.6 . 1 114 THR 4 5 26 4 15.4 -0.3 . 1 115 LEU 7 13 37 12 32.4 0.9 . 1 116 CYS 4 5 15 4 26.7 0.5 . 1 117 CYS 4 4 14 4 28.6 0.6 . 1 118 ASN 6 4 18 3 16.7 -0.2 . 1 119 GLN 7 0 7 0 0.0 -1.3 >sigma 1 120 SER 4 2 12 1 8.3 -0.7 . 1 121 THR 4 15 24 7 29.2 0.6 . 1 122 PRO 5 15 22 6 27.3 0.5 . 1 123 TYR 6 24 36 12 33.3 0.9 . 1 124 TYR 6 22 31 14 45.2 1.7 >sigma 1 125 VAL 5 25 42 17 40.5 1.4 >sigma 1 126 VAL 5 29 49 18 36.7 1.1 >sigma 1 127 ASP 4 18 29 15 51.7 2.1 >sigma 1 128 LEU 7 11 27 8 29.6 0.7 . 1 129 SER 4 12 21 8 38.1 1.2 >sigma 1 130 VAL 5 15 44 9 20.5 0.1 . 1 131 ARG 7 6 19 6 31.6 0.8 . 1 132 GLY 3 7 13 5 38.5 1.3 >sigma 1 133 MET 6 5 41 2 4.9 -1.0 . 1 134 LEU 7 0 46 0 0.0 -1.3 >sigma 1 135 GLU 5 0 20 0 0.0 -1.3 >sigma 1 136 ALA 3 13 20 8 40.0 1.4 >sigma 1 137 SER 4 6 27 5 18.5 -0.1 . 1 138 GLU 5 4 26 3 11.5 -0.5 . 1 139 GLY 3 7 16 4 25.0 0.4 . 1 140 LEU 7 41 74 21 28.4 0.6 . 1 141 ASP 4 8 15 2 13.3 -0.4 . 1 142 GLY 3 3 11 3 27.3 0.5 . 1 143 TRP 10 51 74 25 33.8 0.9 . 1 144 ILE 6 74 83 41 49.4 2.0 >sigma 1 145 HIS 6 13 18 8 44.4 1.6 >sigma 1 146 GLN 7 7 19 5 26.3 0.5 . 1 147 GLN 7 11 56 10 17.9 -0.1 . 1 148 GLY 3 7 12 6 50.0 2.0 >sigma 1 149 GLY 3 9 18 6 33.3 0.9 . 1 150 TRP 10 61 92 31 33.7 0.9 . 1 151 SER 4 5 13 1 7.7 -0.8 . 1 152 THR 4 5 20 3 15.0 -0.3 . 1 153 LEU 7 34 84 17 20.2 0.1 . 1 154 ILE 6 35 69 17 24.6 0.3 . 1 155 GLU 5 9 18 5 27.8 0.6 . 1 156 ASP 4 7 10 5 50.0 2.0 >sigma 1 157 ASN 6 3 22 2 9.1 -0.7 . 1 158 ILE 6 10 43 2 4.7 -1.0 . 1 159 PRO 5 7 15 5 33.3 0.9 . 1 160 GLY 3 3 5 2 40.0 1.4 >sigma 1 161 ASP 4 0 5 0 0.0 -1.3 >sigma 1 162 ASP 4 0 5 0 0.0 -1.3 >sigma 1 163 ASP 4 0 5 0 0.0 -1.3 >sigma 1 164 ASP 4 0 11 0 0.0 -1.3 >sigma 1 165 LEU 7 0 7 0 0.0 -1.3 >sigma 1 166 GLU 5 0 9 0 0.0 -1.3 >sigma 1 167 HIS 6 0 9 0 0.0 -1.3 >sigma 1 168 HIS 6 0 14 0 0.0 -1.3 >sigma 1 169 HIS 6 0 8 0 0.0 -1.3 >sigma 1 170 HIS 6 0 15 0 0.0 -1.3 >sigma 1 171 HIS 6 0 10 0 0.0 -1.3 >sigma 1 172 HIS 6 0 2 0 0.0 -1.3 >sigma stop_ save_
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