NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
416363 | 2dj1 | 11101 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2dj1 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 140 _NOE_completeness_stats.Total_atom_count 2077 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 723 _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 62.1 _NOE_completeness_stats.Constraint_unexpanded_count 2908 _NOE_completeness_stats.Constraint_count 2908 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2184 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 28 _NOE_completeness_stats.Constraint_intraresidue_count 583 _NOE_completeness_stats.Constraint_surplus_count 234 _NOE_completeness_stats.Constraint_observed_count 2063 _NOE_completeness_stats.Constraint_expected_count 1974 _NOE_completeness_stats.Constraint_matched_count 1226 _NOE_completeness_stats.Constraint_unmatched_count 837 _NOE_completeness_stats.Constraint_exp_nonobs_count 748 _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 651 607 382 62.9 0.1 . medium-range 542 434 280 64.5 0.8 . long-range 870 933 564 60.5 -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 26 19 0 1 15 2 0 1 0 0 . 0 73.1 73.1 shell 2.00 2.50 256 215 2 26 99 64 19 5 0 0 . 0 84.0 83.0 shell 2.50 3.00 338 270 0 4 75 110 68 12 1 0 . 0 79.9 81.3 shell 3.00 3.50 524 339 0 1 20 122 128 61 6 1 . 0 64.7 73.7 shell 3.50 4.00 830 383 0 0 0 59 159 132 27 6 . 0 46.1 62.1 shell 4.00 4.50 1308 466 0 0 0 3 112 269 67 15 . 0 35.6 51.6 shell 4.50 5.00 1642 253 0 0 0 0 5 106 105 37 . 0 15.4 39.5 shell 5.00 5.50 2078 113 0 0 0 0 0 2 43 68 . 0 5.4 29.4 shell 5.50 6.00 2385 4 0 0 0 0 0 0 2 2 . 0 0.2 22.0 shell 6.00 6.50 2505 1 0 0 0 0 0 0 1 0 . 0 0.0 17.3 shell 6.50 7.00 2809 0 0 0 0 0 0 0 0 0 . 0 0.0 14.0 shell 7.00 7.50 3155 0 0 0 0 0 0 0 0 0 . 0 0.0 11.6 shell 7.50 8.00 3421 0 0 0 0 0 0 0 0 0 . 0 0.0 9.7 shell 8.00 8.50 3684 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3 shell 8.50 9.00 3946 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1 sums . . 28907 2063 2 32 209 360 491 588 252 129 . 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 -2.4 >sigma 1 2 SER 4 0 6 0 0.0 -2.4 >sigma 1 3 SER 4 0 8 0 0.0 -2.4 >sigma 1 4 GLY 3 0 7 0 0.0 -2.4 >sigma 1 5 SER 4 0 7 0 0.0 -2.4 >sigma 1 6 SER 4 0 7 0 0.0 -2.4 >sigma 1 7 GLY 3 0 6 0 0.0 -2.4 >sigma 1 8 ASP 4 1 6 1 16.7 -1.7 >sigma 1 9 ASP 4 2 5 2 40.0 -0.7 . 1 10 ASP 4 9 9 7 77.8 0.9 . 1 11 LEU 7 18 23 12 52.2 -0.2 . 1 12 GLU 5 12 8 6 75.0 0.7 . 1 13 VAL 5 53 38 32 84.2 1.1 >sigma 1 14 LYS 7 30 15 13 86.7 1.2 >sigma 1 15 GLU 5 29 24 14 58.3 0.0 . 1 16 GLU 5 18 22 12 54.5 -0.1 . 1 17 ASN 6 15 13 7 53.8 -0.2 . 1 18 GLY 3 20 17 12 70.6 0.6 . 1 19 VAL 5 53 46 35 76.1 0.8 . 1 20 TRP 10 52 37 27 73.0 0.7 . 1 21 VAL 5 43 34 21 61.8 0.2 . 1 22 LEU 7 77 62 49 79.0 0.9 . 1 23 ASN 6 46 39 28 71.8 0.6 . 1 24 ASP 4 26 28 14 50.0 -0.3 . 1 25 GLY 3 13 15 7 46.7 -0.5 . 1 26 ASN 6 42 40 26 65.0 0.3 . 1 27 PHE 7 75 70 46 65.7 0.3 . 1 28 ASP 4 23 13 9 69.2 0.5 . 1 29 ASN 6 21 24 10 41.7 -0.7 . 1 30 PHE 7 59 51 38 74.5 0.7 . 1 31 VAL 5 61 51 38 74.5 0.7 . 1 32 ALA 3 30 15 13 86.7 1.2 >sigma 1 33 ASP 4 9 8 5 62.5 0.2 . 1 34 LYS 7 28 31 16 51.6 -0.2 . 1 35 ASP 4 14 10 8 80.0 1.0 . 1 36 THR 4 36 34 20 58.8 0.1 . 1 37 VAL 5 44 49 28 57.1 -0.0 . 1 38 LEU 7 43 63 26 41.3 -0.7 . 1 39 LEU 7 53 59 30 50.8 -0.3 . 1 40 GLU 5 36 34 17 50.0 -0.3 . 1 41 PHE 7 93 72 62 86.1 1.2 >sigma 1 42 TYR 6 54 38 29 76.3 0.8 . 1 43 ALA 3 37 34 29 85.3 1.2 >sigma 1 44 PRO 5 27 22 19 86.4 1.2 >sigma 1 45 TRP 10 35 33 25 75.8 0.8 . 1 46 CYS 4 24 19 11 57.9 0.0 . 1 47 GLY 3 6 13 5 38.5 -0.8 . 1 48 HIS 6 8 12 5 41.7 -0.7 . 1 49 CYS 4 22 22 14 63.6 0.3 . 1 50 LYS 7 25 21 14 66.7 0.4 . 1 51 GLN 7 18 15 7 46.7 -0.5 . 1 52 PHE 7 56 49 28 57.1 -0.0 . 1 53 ALA 3 27 17 14 82.4 1.1 >sigma 1 54 PRO 5 16 19 13 68.4 0.5 . 1 55 GLU 5 28 29 18 62.1 0.2 . 1 56 TYR 6 54 51 29 56.9 -0.0 . 1 57 GLU 5 40 29 21 72.4 0.6 . 1 58 LYS 7 27 27 14 51.9 -0.2 . 1 59 ILE 6 64 70 36 51.4 -0.3 . 1 60 ALA 3 48 30 25 83.3 1.1 >sigma 1 61 SER 4 25 16 10 62.5 0.2 . 1 62 THR 4 30 23 15 65.2 0.3 . 1 63 LEU 7 49 78 36 46.2 -0.5 . 1 64 LYS 7 30 24 11 45.8 -0.5 . 1 65 ASP 4 3 9 2 22.2 -1.5 >sigma 1 66 ASN 6 28 35 21 60.0 0.1 . 1 67 ASP 4 14 12 8 66.7 0.4 . 1 68 PRO 5 15 20 10 50.0 -0.3 . 1 69 PRO 5 12 12 9 75.0 0.7 . 1 70 ILE 6 33 64 26 40.6 -0.7 . 1 71 ALA 3 21 24 16 66.7 0.4 . 1 72 VAL 5 54 54 38 70.4 0.5 . 1 73 ALA 3 35 35 25 71.4 0.6 . 1 74 LYS 7 46 53 30 56.6 -0.0 . 1 75 ILE 6 76 63 45 71.4 0.6 . 1 76 ASP 4 25 15 11 73.3 0.7 . 1 77 ALA 3 43 32 27 84.4 1.1 >sigma 1 78 THR 4 24 19 16 84.2 1.1 >sigma 1 79 SER 4 17 14 10 71.4 0.6 . 1 80 ALA 3 39 24 22 91.7 1.4 >sigma 1 81 SER 4 13 8 6 75.0 0.7 . 1 82 MET 6 26 27 16 59.3 0.1 . 1 83 LEU 7 79 67 45 67.2 0.4 . 1 84 ALA 3 46 26 21 80.8 1.0 . 1 85 SER 4 15 14 9 64.3 0.3 . 1 86 LYS 7 44 37 23 62.2 0.2 . 1 87 PHE 7 66 68 43 63.2 0.2 . 1 88 ASP 4 16 7 4 57.1 -0.0 . 1 89 VAL 5 57 43 40 93.0 1.5 >sigma 1 90 SER 4 7 5 4 80.0 1.0 . 1 91 GLY 3 17 9 8 88.9 1.3 >sigma 1 92 TYR 6 40 41 31 75.6 0.8 . 1 93 PRO 5 20 28 14 50.0 -0.3 . 1 94 THR 4 43 34 28 82.4 1.1 >sigma 1 95 ILE 6 59 59 37 62.7 0.2 . 1 96 LYS 7 62 58 38 65.5 0.3 . 1 97 ILE 6 61 63 40 63.5 0.3 . 1 98 LEU 7 76 62 41 66.1 0.4 . 1 99 LYS 7 49 53 26 49.1 -0.4 . 1 100 LYS 7 25 17 11 64.7 0.3 . 1 101 GLY 3 23 13 11 84.6 1.1 >sigma 1 102 GLN 7 17 22 9 40.9 -0.7 . 1 103 ALA 3 18 21 8 38.1 -0.8 . 1 104 VAL 5 49 47 30 63.8 0.3 . 1 105 ASP 4 17 12 8 66.7 0.4 . 1 106 TYR 6 57 49 35 71.4 0.6 . 1 107 ASP 4 2 4 2 50.0 -0.3 . 1 108 GLY 3 8 8 6 75.0 0.7 . 1 109 SER 4 11 11 6 54.5 -0.1 . 1 110 ARG 7 26 32 15 46.9 -0.4 . 1 111 THR 4 28 23 14 60.9 0.1 . 1 112 GLN 7 33 36 20 55.6 -0.1 . 1 113 GLU 5 19 16 9 56.3 -0.1 . 1 114 GLU 5 36 30 20 66.7 0.4 . 1 115 ILE 6 52 63 30 47.6 -0.4 . 1 116 VAL 5 47 51 29 56.9 -0.0 . 1 117 ALA 3 30 14 11 78.6 0.9 . 1 118 LYS 7 40 51 30 58.8 0.1 . 1 119 VAL 5 34 61 20 32.8 -1.0 >sigma 1 120 ARG 7 25 37 16 43.2 -0.6 . 1 121 GLU 5 27 25 17 68.0 0.4 . 1 122 VAL 5 73 60 47 78.3 0.9 . 1 123 SER 4 28 31 18 58.1 0.0 . 1 124 GLN 7 35 28 16 57.1 -0.0 . 1 125 PRO 5 10 11 6 54.5 -0.1 . 1 126 ASP 4 10 12 8 66.7 0.4 . 1 127 TRP 10 59 60 41 68.3 0.5 . 1 128 THR 4 13 13 9 69.2 0.5 . 1 129 PRO 5 21 24 17 70.8 0.6 . 1 130 PRO 5 13 14 10 71.4 0.6 . 1 131 PRO 5 11 8 7 87.5 1.3 >sigma 1 132 GLU 5 7 5 4 80.0 1.0 . 1 133 VAL 5 5 5 2 40.0 -0.7 . 1 134 THR 4 2 7 1 14.3 -1.8 >sigma 1 135 SER 4 0 7 0 0.0 -2.4 >sigma 1 136 GLY 3 0 6 0 0.0 -2.4 >sigma 1 137 PRO 5 0 5 0 0.0 -2.4 >sigma 1 138 SER 4 0 5 0 0.0 -2.4 >sigma 1 139 SER 4 0 7 0 0.0 -2.4 >sigma 1 140 GLY 3 0 4 0 0.0 -2.4 >sigma stop_ save_
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