NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
403276 | 1wj1 | 10089 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1wj1 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 156 _NOE_completeness_stats.Total_atom_count 2390 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 839 _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 54.4 _NOE_completeness_stats.Constraint_unexpanded_count 2557 _NOE_completeness_stats.Constraint_count 2557 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2408 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 18 _NOE_completeness_stats.Constraint_intraresidue_count 496 _NOE_completeness_stats.Constraint_surplus_count 52 _NOE_completeness_stats.Constraint_observed_count 1991 _NOE_completeness_stats.Constraint_expected_count 2356 _NOE_completeness_stats.Constraint_matched_count 1282 _NOE_completeness_stats.Constraint_unmatched_count 709 _NOE_completeness_stats.Constraint_exp_nonobs_count 1074 _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 670 700 418 59.7 1.0 >sigma medium-range 405 482 246 51.0 -0.7 . long-range 916 1174 618 52.6 -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 55 45 0 3 20 9 9 3 1 0 . 0 81.8 81.8 shell 2.00 2.50 295 226 0 6 72 80 51 11 5 1 . 0 76.6 77.4 shell 2.50 3.00 435 288 0 5 50 104 86 37 5 1 . 0 66.2 71.2 shell 3.00 3.50 607 325 0 0 20 93 124 76 10 2 . 0 53.5 63.5 shell 3.50 4.00 964 398 0 0 5 63 154 128 41 7 . 0 41.3 54.4 shell 4.00 4.50 1507 403 0 0 0 5 117 189 79 13 . 0 26.7 43.6 shell 4.50 5.00 1991 252 0 0 0 0 13 130 90 19 . 0 12.7 33.1 shell 5.00 5.50 2212 52 0 0 0 0 3 10 27 12 . 0 2.4 24.7 shell 5.50 6.00 2604 2 0 0 0 0 0 0 2 0 . 0 0.1 18.7 shell 6.00 6.50 3015 0 0 0 0 0 0 0 0 0 . 0 0.0 14.5 shell 6.50 7.00 3268 0 0 0 0 0 0 0 0 0 . 0 0.0 11.7 shell 7.00 7.50 3591 0 0 0 0 0 0 0 0 0 . 0 0.0 9.7 shell 7.50 8.00 4144 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1 shell 8.00 8.50 4341 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9 shell 8.50 9.00 4670 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9 sums . . 33699 1991 0 14 167 354 557 584 260 55 . 0 . . 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 GLY 3 0 2 0 0.0 -3.1 >sigma 1 2 SER 4 0 6 0 0.0 -3.1 >sigma 1 3 SER 4 0 8 0 0.0 -3.1 >sigma 1 4 GLY 3 0 6 0 0.0 -3.1 >sigma 1 5 SER 4 0 6 0 0.0 -3.1 >sigma 1 6 SER 4 0 8 0 0.0 -3.1 >sigma 1 7 GLY 3 2 7 1 14.3 -2.2 >sigma 1 8 ALA 3 4 5 3 60.0 0.5 . 1 9 SER 4 6 4 4 100.0 2.9 >sigma 1 10 ARG 7 9 9 6 66.7 0.9 . 1 11 PRO 5 9 10 6 60.0 0.5 . 1 12 HIS 6 6 12 3 25.0 -1.6 >sigma 1 13 GLN 7 11 20 8 40.0 -0.7 . 1 14 TRP 10 44 48 29 60.4 0.5 . 1 15 GLN 7 21 23 12 52.2 0.0 . 1 16 THR 4 19 27 10 37.0 -0.9 . 1 17 ASP 4 15 23 10 43.5 -0.5 . 1 18 GLU 5 25 28 21 75.0 1.4 >sigma 1 19 GLU 5 21 38 18 47.4 -0.3 . 1 20 GLY 3 26 35 19 54.3 0.1 . 1 21 VAL 5 47 56 35 62.5 0.6 . 1 22 ARG 7 19 29 14 48.3 -0.2 . 1 23 THR 4 24 29 18 62.1 0.6 . 1 24 GLY 3 8 12 6 50.0 -0.1 . 1 25 LYS 7 22 34 12 35.3 -1.0 . 1 26 CYS 4 33 30 21 70.0 1.1 >sigma 1 27 SER 4 23 22 11 50.0 -0.1 . 1 28 PHE 7 47 45 30 66.7 0.9 . 1 29 PRO 5 31 33 21 63.6 0.7 . 1 30 VAL 5 65 60 43 71.7 1.2 >sigma 1 31 LYS 7 39 59 25 42.4 -0.6 . 1 32 TYR 6 51 40 26 65.0 0.8 . 1 33 LEU 7 51 60 35 58.3 0.4 . 1 34 GLY 3 18 17 9 52.9 0.1 . 1 35 HIS 6 31 21 18 85.7 2.0 >sigma 1 36 VAL 5 52 44 32 72.7 1.2 >sigma 1 37 GLU 5 15 28 12 42.9 -0.5 . 1 38 VAL 5 29 48 16 33.3 -1.1 >sigma 1 39 ASP 4 11 16 8 50.0 -0.1 . 1 40 GLU 5 25 29 20 69.0 1.0 >sigma 1 41 SER 4 13 26 11 42.3 -0.6 . 1 42 ARG 7 22 18 13 72.2 1.2 >sigma 1 43 GLY 3 19 20 8 40.0 -0.7 . 1 44 MET 6 17 24 13 54.2 0.1 . 1 45 HIS 6 16 19 10 52.6 0.0 . 1 46 ILE 6 52 55 37 67.3 0.9 . 1 47 CYS 4 19 24 14 58.3 0.4 . 1 48 GLU 5 24 35 15 42.9 -0.5 . 1 49 ASP 4 25 22 16 72.7 1.2 >sigma 1 50 ALA 3 33 30 19 63.3 0.7 . 1 51 VAL 5 61 57 36 63.2 0.7 . 1 52 LYS 7 36 48 26 54.2 0.1 . 1 53 ARG 7 27 30 17 56.7 0.3 . 1 54 LEU 7 54 58 34 58.6 0.4 . 1 55 LYS 7 30 43 21 48.8 -0.2 . 1 56 ALA 3 15 16 8 50.0 -0.1 . 1 57 THR 4 25 26 16 61.5 0.6 . 1 58 GLY 3 6 11 4 36.4 -0.9 . 1 59 LYS 7 11 18 8 44.4 -0.4 . 1 60 LYS 7 9 12 8 66.7 0.9 . 1 61 ALA 3 25 27 19 70.4 1.1 >sigma 1 62 VAL 5 32 27 18 66.7 0.9 . 1 63 LYS 7 25 31 13 41.9 -0.6 . 1 64 ALA 3 40 30 22 73.3 1.3 >sigma 1 65 VAL 5 47 49 25 51.0 -0.1 . 1 66 LEU 7 55 64 30 46.9 -0.3 . 1 67 TRP 10 52 56 30 53.6 0.1 . 1 68 VAL 5 35 51 21 41.2 -0.6 . 1 69 SER 4 25 22 17 77.3 1.5 >sigma 1 70 ALA 3 23 30 18 60.0 0.5 . 1 71 ASP 4 8 14 7 50.0 -0.1 . 1 72 GLY 3 24 30 16 53.3 0.1 . 1 73 LEU 7 40 60 27 45.0 -0.4 . 1 74 ARG 7 41 39 24 61.5 0.6 . 1 75 VAL 5 46 53 32 60.4 0.5 . 1 76 VAL 5 43 56 30 53.6 0.1 . 1 77 ASP 4 33 33 22 66.7 0.9 . 1 78 GLU 5 25 29 16 55.2 0.2 . 1 79 LYS 7 17 23 11 47.8 -0.2 . 1 80 THR 4 19 25 10 40.0 -0.7 . 1 81 LYS 7 21 44 13 29.5 -1.3 >sigma 1 82 ASP 4 17 20 8 40.0 -0.7 . 1 83 LEU 7 28 40 16 40.0 -0.7 . 1 84 ILE 6 48 48 32 66.7 0.9 . 1 85 VAL 5 44 38 29 76.3 1.4 >sigma 1 86 ASP 4 21 21 11 52.4 0.0 . 1 87 GLN 7 38 52 27 51.9 0.0 . 1 88 THR 4 23 29 15 51.7 -0.0 . 1 89 ILE 6 55 62 37 59.7 0.5 . 1 90 GLU 5 22 18 13 72.2 1.2 >sigma 1 91 LYS 7 24 44 16 36.4 -0.9 . 1 92 VAL 5 53 57 32 56.1 0.3 . 1 93 SER 4 14 16 7 43.8 -0.5 . 1 94 PHE 7 42 41 27 65.9 0.8 . 1 95 CYS 4 28 27 19 70.4 1.1 >sigma 1 96 ALA 3 16 20 11 55.0 0.2 . 1 97 PRO 5 13 24 10 41.7 -0.6 . 1 98 ASP 4 8 20 7 35.0 -1.0 >sigma 1 99 ARG 7 7 12 6 50.0 -0.1 . 1 100 ASN 6 18 31 13 41.9 -0.6 . 1 101 PHE 7 51 59 35 59.3 0.4 . 1 102 ASP 4 9 15 7 46.7 -0.3 . 1 103 ARG 7 26 38 15 39.5 -0.7 . 1 104 ALA 3 35 34 27 79.4 1.6 >sigma 1 105 PHE 7 63 63 42 66.7 0.9 . 1 106 SER 4 19 23 12 52.2 0.0 . 1 107 TYR 6 43 56 31 55.4 0.2 . 1 108 ILE 6 54 61 31 50.8 -0.1 . 1 109 CYS 4 33 31 17 54.8 0.2 . 1 110 ARG 7 14 19 7 36.8 -0.9 . 1 111 ASP 4 15 25 11 44.0 -0.5 . 1 112 GLY 3 4 9 2 22.2 -1.8 >sigma 1 113 THR 4 5 10 4 40.0 -0.7 . 1 114 THR 4 12 21 8 38.1 -0.8 . 1 115 ARG 7 8 11 4 36.4 -0.9 . 1 116 ARG 7 26 39 18 46.2 -0.3 . 1 117 TRP 10 43 25 20 80.0 1.7 >sigma 1 118 ILE 6 41 49 25 51.0 -0.1 . 1 119 CYS 4 23 28 15 53.6 0.1 . 1 120 HIS 6 29 28 18 64.3 0.7 . 1 121 CYS 4 36 32 24 75.0 1.4 >sigma 1 122 PHE 7 60 58 34 58.6 0.4 . 1 123 MET 6 57 55 36 65.5 0.8 . 1 124 ALA 3 38 37 23 62.2 0.6 . 1 125 VAL 5 43 50 29 58.0 0.4 . 1 126 LYS 7 19 23 12 52.2 0.0 . 1 127 ASP 4 21 17 12 70.6 1.1 >sigma 1 128 THR 4 21 32 12 37.5 -0.9 . 1 129 GLY 3 20 26 13 50.0 -0.1 . 1 130 GLU 5 19 28 13 46.4 -0.3 . 1 131 ARG 7 26 45 18 40.0 -0.7 . 1 132 LEU 7 55 73 38 52.1 0.0 . 1 133 SER 4 21 30 16 53.3 0.1 . 1 134 HIS 6 25 31 17 54.8 0.2 . 1 135 ALA 3 28 28 19 67.9 0.9 . 1 136 VAL 5 34 54 23 42.6 -0.6 . 1 137 GLY 3 14 18 10 55.6 0.2 . 1 138 CYS 4 26 29 15 51.7 -0.0 . 1 139 ALA 3 40 41 25 61.0 0.5 . 1 140 PHE 7 47 48 32 66.7 0.9 . 1 141 ALA 3 18 19 9 47.4 -0.3 . 1 142 ALA 3 24 24 12 50.0 -0.1 . 1 143 CYS 4 32 31 22 71.0 1.1 >sigma 1 144 LEU 7 39 51 28 54.9 0.2 . 1 145 GLU 5 22 18 9 50.0 -0.1 . 1 146 ARG 7 11 17 6 35.3 -1.0 . 1 147 LYS 7 13 29 12 41.4 -0.6 . 1 148 GLN 7 18 28 15 53.6 0.1 . 1 149 LYS 7 5 8 5 62.5 0.6 . 1 150 ARG 7 6 8 6 75.0 1.4 >sigma 1 151 SER 4 5 7 5 71.4 1.2 >sigma 1 152 GLY 3 2 6 2 33.3 -1.1 >sigma 1 153 PRO 5 5 6 3 50.0 -0.1 . 1 154 SER 4 4 7 3 42.9 -0.5 . 1 155 SER 4 5 8 2 25.0 -1.6 >sigma 1 156 GLY 3 2 4 2 50.0 -0.1 . stop_ save_
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