NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
493298 | 2oq3 | 15126 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2oq3 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 21 _NOE_completeness_stats.Residue_count 150 _NOE_completeness_stats.Total_atom_count 2240 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 780 _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 53.1 _NOE_completeness_stats.Constraint_unexpanded_count 2886 _NOE_completeness_stats.Constraint_count 3826 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2696 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 26 _NOE_completeness_stats.Constraint_intraresidue_count 301 _NOE_completeness_stats.Constraint_surplus_count 489 _NOE_completeness_stats.Constraint_observed_count 3010 _NOE_completeness_stats.Constraint_expected_count 2442 _NOE_completeness_stats.Constraint_matched_count 1296 _NOE_completeness_stats.Constraint_unmatched_count 1714 _NOE_completeness_stats.Constraint_exp_nonobs_count 1146 _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 901 639 459 71.8 0.9 . medium-range 816 562 317 56.4 -0.0 . long-range 1293 1241 520 41.9 -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 10 9 0 0 0 3 2 2 2 0 . 0 90.0 90.0 shell 2.00 2.50 295 206 0 0 0 63 25 48 31 9 . 30 69.8 70.5 shell 2.50 3.00 502 341 0 0 0 42 81 79 36 35 . 68 67.9 68.9 shell 3.00 3.50 602 298 0 0 0 4 41 62 57 38 . 96 49.5 60.6 shell 3.50 4.00 1033 442 0 0 0 1 30 35 104 52 . 220 42.8 53.1 shell 4.00 4.50 1587 487 0 0 0 0 0 11 52 75 . 349 30.7 44.3 shell 4.50 5.00 2269 438 0 0 0 0 0 8 17 43 . 370 19.3 35.3 shell 5.00 5.50 2564 320 0 0 0 0 1 3 1 15 . 300 12.5 28.7 shell 5.50 6.00 2853 168 0 0 0 0 0 0 2 5 . 161 5.9 23.1 shell 6.00 6.50 3316 81 0 0 0 0 0 1 2 2 . 76 2.4 18.6 shell 6.50 7.00 3668 39 0 0 0 0 1 0 0 2 . 36 1.1 15.1 shell 7.00 7.50 3925 31 0 0 0 0 0 1 1 2 . 27 0.8 12.6 shell 7.50 8.00 4322 14 0 0 0 0 0 0 0 0 . 14 0.3 10.7 shell 8.00 8.50 4737 4 0 0 0 0 0 0 0 0 . 4 0.1 9.1 shell 8.50 9.00 4957 4 0 0 0 0 0 0 1 1 . 2 0.1 7.9 sums . . 36640 2882 0 0 0 113 181 250 306 279 . 1,753 . . 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 4 MET 6 17 18 5 27.8 -1.9 >sigma 1 5 ARG 7 26 16 10 62.5 0.3 . 1 6 LEU 7 59 64 25 39.1 -1.2 >sigma 1 7 SER 4 32 18 16 88.9 2.0 >sigma 1 8 ASP 4 21 15 9 60.0 0.1 . 1 9 TYR 6 34 43 21 48.8 -0.6 . 1 10 PHE 7 47 56 28 50.0 -0.5 . 1 11 PRO 5 26 28 13 46.4 -0.7 . 1 12 GLU 5 17 20 10 50.0 -0.5 . 1 13 SER 4 15 17 9 52.9 -0.3 . 1 14 SER 4 32 30 16 53.3 -0.3 . 1 15 ILE 6 66 56 27 48.2 -0.6 . 1 16 SER 4 38 18 14 77.8 1.3 >sigma 1 17 VAL 5 58 38 21 55.3 -0.2 . 1 18 ILE 6 76 44 28 63.6 0.4 . 1 19 HIS 6 27 11 8 72.7 0.9 . 1 20 SER 4 37 21 14 66.7 0.6 . 1 21 ALA 3 60 37 29 78.4 1.3 >sigma 1 22 LYS 7 30 20 9 45.0 -0.8 . 1 23 ASP 4 43 19 14 73.7 1.0 >sigma 1 24 TRP 10 47 32 18 56.3 -0.1 . 1 25 GLN 7 46 31 21 67.7 0.6 . 1 26 GLU 5 54 40 25 62.5 0.3 . 1 27 ALA 3 45 33 21 63.6 0.4 . 1 28 ILE 6 67 64 25 39.1 -1.2 >sigma 1 29 ASP 4 46 30 15 50.0 -0.5 . 1 30 PHE 7 47 39 24 61.5 0.2 . 1 31 SER 4 57 30 19 63.3 0.3 . 1 32 MET 6 72 55 35 63.6 0.4 . 1 33 VAL 5 51 29 23 79.3 1.4 >sigma 1 34 SER 4 31 23 13 56.5 -0.1 . 1 35 LEU 7 76 64 40 62.5 0.3 . 1 36 LEU 7 64 49 29 59.2 0.1 . 1 37 ASP 4 34 20 17 85.0 1.7 >sigma 1 38 LYS 7 43 39 22 56.4 -0.1 . 1 39 ASN 6 32 14 11 78.6 1.3 >sigma 1 40 TYR 6 61 64 36 56.3 -0.1 . 1 41 ILE 6 104 76 50 65.8 0.5 . 1 42 SER 4 33 24 15 62.5 0.3 . 1 43 GLU 5 28 21 14 66.7 0.6 . 1 44 ASN 6 29 22 13 59.1 0.1 . 1 45 TYR 6 62 64 31 48.4 -0.6 . 1 46 ILE 6 93 66 39 59.1 0.1 . 1 47 GLN 7 41 37 19 51.4 -0.4 . 1 48 ALA 3 46 20 16 80.0 1.4 >sigma 1 49 ILE 6 66 56 32 57.1 -0.1 . 1 50 LYS 7 62 75 31 41.3 -1.1 >sigma 1 51 ASP 4 30 21 14 66.7 0.6 . 1 52 SER 4 28 19 11 57.9 -0.0 . 1 53 THR 4 44 36 25 69.4 0.7 . 1 54 ILE 6 36 26 13 50.0 -0.5 . 1 55 ASN 6 32 19 12 63.2 0.3 . 1 56 ASN 6 18 11 7 63.6 0.4 . 1 57 GLY 3 16 11 6 54.5 -0.2 . 1 58 PRO 5 35 39 21 53.8 -0.3 . 1 59 TYR 6 14 16 6 37.5 -1.3 >sigma 1 60 TYR 6 25 31 14 45.2 -0.8 . 1 61 ILE 6 48 44 25 56.8 -0.1 . 1 62 LEU 7 40 48 16 33.3 -1.6 >sigma 1 63 ALA 3 28 20 11 55.0 -0.2 . 1 64 PRO 5 24 8 7 87.5 1.9 >sigma 1 65 GLY 3 35 18 13 72.2 0.9 . 1 66 VAL 5 37 54 20 37.0 -1.3 >sigma 1 67 ALA 3 52 32 20 62.5 0.3 . 1 68 MET 6 63 57 33 57.9 -0.0 . 1 69 PRO 5 51 42 23 54.8 -0.2 . 1 70 HIS 6 39 28 13 46.4 -0.7 . 1 71 ALA 3 29 21 12 57.1 -0.1 . 1 72 ARG 7 12 14 7 50.0 -0.5 . 1 73 PRO 5 42 34 17 50.0 -0.5 . 1 74 GLU 5 21 16 11 68.8 0.7 . 1 75 CYS 4 28 26 17 65.4 0.5 . 1 76 GLY 3 17 18 11 61.1 0.2 . 1 77 ALA 3 47 35 25 71.4 0.9 . 1 78 LEU 7 39 27 20 74.1 1.0 >sigma 1 79 LYS 7 51 31 17 54.8 -0.2 . 1 80 THR 4 46 26 21 80.8 1.5 >sigma 1 81 GLY 3 26 21 15 71.4 0.9 . 1 82 MET 6 59 60 27 45.0 -0.8 . 1 83 SER 4 37 24 17 70.8 0.8 . 1 84 LEU 7 59 72 21 29.2 -1.8 >sigma 1 85 THR 4 47 29 19 65.5 0.5 . 1 86 LEU 7 66 58 28 48.3 -0.6 . 1 87 LEU 7 63 65 29 44.6 -0.9 . 1 88 GLU 5 39 19 13 68.4 0.7 . 1 89 GLN 7 32 19 13 68.4 0.7 . 1 90 GLY 3 25 21 12 57.1 -0.1 . 1 91 VAL 5 46 38 20 52.6 -0.3 . 1 92 TYR 6 14 20 6 30.0 -1.8 >sigma 1 93 PHE 7 40 57 21 36.8 -1.4 >sigma 1 94 PRO 5 28 18 14 77.8 1.3 >sigma 1 95 GLY 3 7 8 4 50.0 -0.5 . 1 96 ASN 6 21 39 12 30.8 -1.7 >sigma 1 97 ASP 4 8 9 5 55.6 -0.2 . 1 98 GLU 5 24 19 11 57.9 -0.0 . 1 99 PRO 5 25 21 9 42.9 -1.0 . 1 100 ILE 6 58 59 32 54.2 -0.2 . 1 101 LYS 7 56 40 21 52.5 -0.4 . 1 102 LEU 7 45 65 19 29.2 -1.8 >sigma 1 103 LEU 7 64 55 28 50.9 -0.5 . 1 104 ILE 6 58 65 24 36.9 -1.4 >sigma 1 105 GLY 3 38 18 12 66.7 0.6 . 1 106 LEU 7 79 58 31 53.4 -0.3 . 1 107 SER 4 52 27 21 77.8 1.3 >sigma 1 108 ALA 3 41 33 21 63.6 0.4 . 1 109 ALA 3 46 20 17 85.0 1.7 >sigma 1 110 ASP 4 35 20 17 85.0 1.7 >sigma 1 111 ALA 3 23 16 10 62.5 0.3 . 1 112 ASP 4 26 14 14 100.0 2.7 >sigma 1 113 SER 4 42 24 16 66.7 0.6 . 1 114 HIS 6 43 28 18 64.3 0.4 . 1 115 ILE 6 55 27 22 81.5 1.5 >sigma 1 116 GLY 3 24 14 12 85.7 1.8 >sigma 1 117 ALA 3 46 28 14 50.0 -0.5 . 1 118 ILE 6 69 44 22 50.0 -0.5 . 1 119 GLN 7 43 22 17 77.3 1.2 >sigma 1 120 ALA 3 47 32 18 56.3 -0.1 . 1 121 LEU 7 59 65 22 33.8 -1.5 >sigma 1 122 SER 4 41 21 17 81.0 1.5 >sigma 1 123 GLU 5 39 21 13 61.9 0.3 . 1 124 LEU 7 56 65 19 29.2 -1.8 >sigma 1 125 LEU 7 45 71 16 22.5 -2.3 >sigma 1 126 CYS 4 28 10 9 90.0 2.1 >sigma 1 127 GLU 5 42 26 12 46.2 -0.8 . 1 128 GLU 5 16 16 9 56.3 -0.1 . 1 129 GLU 5 18 23 12 52.2 -0.4 . 1 130 ILE 6 49 61 20 32.8 -1.6 >sigma 1 131 LEU 7 34 52 18 34.6 -1.5 >sigma 1 132 GLU 5 22 18 10 55.6 -0.2 . 1 133 GLN 7 32 30 11 36.7 -1.4 >sigma 1 134 LEU 7 41 68 17 25.0 -2.1 >sigma 1 135 LEU 7 44 48 16 33.3 -1.6 >sigma 1 136 THR 4 31 13 10 76.9 1.2 >sigma 1 137 ALA 3 55 29 18 62.1 0.3 . 1 138 SER 4 18 8 7 87.5 1.9 >sigma 1 139 SER 4 27 20 11 55.0 -0.2 . 1 140 GLU 5 43 26 18 69.2 0.7 . 1 141 LYS 7 22 17 11 64.7 0.4 . 1 142 GLN 7 36 31 18 58.1 0.0 . 1 143 LEU 7 53 72 22 30.6 -1.8 >sigma 1 144 ALA 3 49 27 17 63.0 0.3 . 1 145 ASP 4 35 16 11 68.8 0.7 . 1 146 ILE 6 53 60 19 31.7 -1.7 >sigma 1 147 ILE 6 79 60 29 48.3 -0.6 . 1 148 SER 4 31 12 10 83.3 1.6 >sigma 1 149 ARG 7 22 22 11 50.0 -0.5 . 1 150 GLY 3 19 16 9 56.3 -0.1 . stop_ save_
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