NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
458877 | 2ki3 | 16260 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ki3 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 126 _NOE_completeness_stats.Total_atom_count 1937 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 681 _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 55.0 _NOE_completeness_stats.Constraint_unexpanded_count 2388 _NOE_completeness_stats.Constraint_count 2388 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1929 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 588 _NOE_completeness_stats.Constraint_surplus_count 196 _NOE_completeness_stats.Constraint_observed_count 1604 _NOE_completeness_stats.Constraint_expected_count 1765 _NOE_completeness_stats.Constraint_matched_count 970 _NOE_completeness_stats.Constraint_unmatched_count 634 _NOE_completeness_stats.Constraint_exp_nonobs_count 795 _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 580 514 350 68.1 1.0 >sigma medium-range 263 317 148 46.7 -0.7 . long-range 761 934 472 50.5 -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 15 13 0 0 7 3 2 1 0 0 . 0 86.7 86.7 shell 2.00 2.50 205 167 0 20 91 26 23 7 0 0 . 0 81.5 81.8 shell 2.50 3.00 304 220 0 8 48 80 53 23 7 1 . 0 72.4 76.3 shell 3.00 3.50 472 255 0 1 25 96 90 37 5 1 . 0 54.0 65.8 shell 3.50 4.00 769 315 0 0 4 70 138 81 20 2 . 0 41.0 55.0 shell 4.00 4.50 1180 336 0 0 0 6 93 191 44 2 . 0 28.5 44.3 shell 4.50 5.00 1535 180 0 0 0 1 12 74 75 18 . 0 11.7 33.2 shell 5.00 5.50 1833 91 0 0 0 0 0 5 53 33 . 0 5.0 25.0 shell 5.50 6.00 2128 25 0 0 0 0 0 1 14 10 . 0 1.2 19.0 shell 6.00 6.50 2446 2 0 0 0 0 0 0 2 0 . 0 0.1 14.7 shell 6.50 7.00 2624 0 0 0 0 0 0 0 0 0 . 0 0.0 11.9 shell 7.00 7.50 3043 0 0 0 0 0 0 0 0 0 . 0 0.0 9.7 shell 7.50 8.00 3130 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1 shell 8.00 8.50 3354 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0 shell 8.50 9.00 3559 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 sums . . 26597 1604 0 29 175 282 411 420 220 67 . 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 MET 6 0 3 0 0.0 -3.7 >sigma 1 2 GLU 5 1 6 1 16.7 -2.6 >sigma 1 3 GLN 7 2 10 2 20.0 -2.4 >sigma 1 4 GLU 5 6 7 2 28.6 -1.8 >sigma 1 5 THR 4 11 9 4 44.4 -0.7 . 1 6 LEU 7 15 19 9 47.4 -0.5 . 1 7 GLU 5 13 19 10 52.6 -0.1 . 1 8 GLN 7 19 16 14 87.5 2.2 >sigma 1 9 VAL 5 18 28 12 42.9 -0.8 . 1 10 HIS 6 13 18 9 50.0 -0.3 . 1 11 LEU 7 35 53 21 39.6 -1.0 >sigma 1 12 THR 4 22 29 15 51.7 -0.2 . 1 13 GLU 5 5 9 5 55.6 0.1 . 1 14 ASP 4 13 18 9 50.0 -0.3 . 1 15 GLY 3 5 14 3 21.4 -2.3 >sigma 1 16 GLY 3 28 24 16 66.7 0.8 . 1 17 VAL 5 62 63 42 66.7 0.8 . 1 18 VAL 5 36 36 23 63.9 0.6 . 1 19 LYS 7 38 60 24 40.0 -1.0 >sigma 1 20 THR 4 45 31 22 71.0 1.1 >sigma 1 21 ILE 6 28 39 16 41.0 -0.9 . 1 22 LEU 7 37 48 24 50.0 -0.3 . 1 23 ARG 7 13 26 10 38.5 -1.1 >sigma 1 24 LYS 7 14 17 11 64.7 0.7 . 1 25 GLY 3 21 19 15 78.9 1.6 >sigma 1 26 GLU 5 19 32 10 31.3 -1.6 >sigma 1 27 GLY 3 11 16 10 62.5 0.5 . 1 28 GLY 3 8 12 6 50.0 -0.3 . 1 29 GLU 5 15 14 8 57.1 0.2 . 1 30 GLU 5 14 17 8 47.1 -0.5 . 1 31 ASN 6 29 43 18 41.9 -0.9 . 1 32 ALA 3 25 19 13 68.4 0.9 . 1 33 PRO 5 24 41 18 43.9 -0.7 . 1 34 LYS 7 17 16 7 43.8 -0.7 . 1 35 LYS 7 21 20 11 55.0 0.0 . 1 36 GLY 3 18 12 9 75.0 1.4 >sigma 1 37 ASN 6 16 24 13 54.2 -0.0 . 1 38 GLU 5 27 23 15 65.2 0.7 . 1 39 VAL 5 62 52 38 73.1 1.2 >sigma 1 40 THR 4 31 34 20 58.8 0.3 . 1 41 VAL 5 45 53 28 52.8 -0.1 . 1 42 HIS 6 19 32 14 43.8 -0.7 . 1 43 TYR 6 31 35 21 60.0 0.4 . 1 44 VAL 5 40 41 28 68.3 0.9 . 1 45 GLY 3 21 19 13 68.4 0.9 . 1 46 LYS 7 51 46 28 60.9 0.4 . 1 47 LEU 7 56 59 35 59.3 0.3 . 1 48 GLU 5 27 30 17 56.7 0.1 . 1 49 SER 4 11 16 9 56.3 0.1 . 1 50 SER 4 14 25 9 36.0 -1.3 >sigma 1 51 GLY 3 10 14 5 35.7 -1.3 >sigma 1 52 LYS 7 23 23 13 56.5 0.1 . 1 53 VAL 5 31 23 14 60.9 0.4 . 1 54 PHE 7 34 40 20 50.0 -0.3 . 1 55 ASP 4 14 10 7 70.0 1.0 >sigma 1 56 SER 4 31 29 23 79.3 1.7 >sigma 1 57 SER 4 20 20 10 50.0 -0.3 . 1 58 ARG 7 24 31 15 48.4 -0.4 . 1 59 GLU 5 22 19 12 63.2 0.6 . 1 60 ARG 7 22 23 10 43.5 -0.8 . 1 61 ASN 6 15 8 7 87.5 2.2 >sigma 1 62 VAL 5 20 19 11 57.9 0.2 . 1 63 PRO 5 22 16 14 87.5 2.2 >sigma 1 64 PHE 7 15 24 12 50.0 -0.3 . 1 65 LYS 7 21 17 9 52.9 -0.1 . 1 66 PHE 7 45 40 26 65.0 0.7 . 1 67 HIS 6 22 18 11 61.1 0.4 . 1 68 LEU 7 62 53 33 62.3 0.5 . 1 69 GLY 3 14 18 9 50.0 -0.3 . 1 70 GLN 7 14 19 6 31.6 -1.6 >sigma 1 71 GLY 3 8 8 5 62.5 0.5 . 1 72 GLU 5 14 16 9 56.3 0.1 . 1 73 VAL 5 39 37 27 73.0 1.2 >sigma 1 74 ILE 6 48 44 26 59.1 0.3 . 1 75 LYS 7 39 31 25 80.6 1.8 >sigma 1 76 GLY 3 24 29 17 58.6 0.3 . 1 77 TRP 10 43 66 28 42.4 -0.8 . 1 78 ASP 4 27 23 16 69.6 1.0 >sigma 1 79 ILE 6 43 41 23 56.1 0.1 . 1 80 CYS 4 31 31 16 51.6 -0.2 . 1 81 VAL 5 45 50 29 58.0 0.2 . 1 82 ALA 3 26 25 16 64.0 0.6 . 1 83 SER 4 16 20 8 40.0 -1.0 >sigma 1 84 MET 6 33 44 20 45.5 -0.6 . 1 85 THR 4 31 34 21 61.8 0.5 . 1 86 LYS 7 38 64 24 37.5 -1.2 >sigma 1 87 ASN 6 31 23 15 65.2 0.7 . 1 88 GLU 5 26 36 13 36.1 -1.3 >sigma 1 89 LYS 7 25 41 12 29.3 -1.7 >sigma 1 90 CYS 4 30 35 18 51.4 -0.2 . 1 91 SER 4 28 26 17 65.4 0.7 . 1 92 VAL 5 46 47 28 59.6 0.3 . 1 93 ARG 7 33 35 20 57.1 0.2 . 1 94 LEU 7 56 55 29 52.7 -0.1 . 1 95 ASP 4 49 23 21 91.3 2.5 >sigma 1 96 SER 4 13 11 6 54.5 -0.0 . 1 97 LYS 7 23 19 12 63.2 0.6 . 1 98 TYR 6 54 51 34 66.7 0.8 . 1 99 GLY 3 28 22 14 63.6 0.6 . 1 100 TYR 6 25 27 15 55.6 0.1 . 1 101 GLY 3 9 10 6 60.0 0.4 . 1 102 GLU 5 4 9 3 33.3 -1.5 >sigma 1 103 GLU 5 9 9 5 55.6 0.1 . 1 104 GLY 3 15 14 9 64.3 0.6 . 1 105 CYS 4 17 16 10 62.5 0.5 . 1 106 GLY 3 4 4 1 25.0 -2.0 >sigma 1 107 GLU 5 6 6 3 50.0 -0.3 . 1 108 SER 4 10 11 5 45.5 -0.6 . 1 109 ILE 6 45 55 38 69.1 1.0 . 1 110 PRO 5 14 17 10 58.8 0.3 . 1 111 GLY 3 15 11 8 72.7 1.2 >sigma 1 112 ASN 6 13 8 6 75.0 1.4 >sigma 1 113 SER 4 17 17 9 52.9 -0.1 . 1 114 VAL 5 23 26 15 57.7 0.2 . 1 115 LEU 7 42 53 28 52.8 -0.1 . 1 116 ILE 6 45 55 31 56.4 0.1 . 1 117 PHE 7 40 48 19 39.6 -1.0 >sigma 1 118 GLU 5 26 27 15 55.6 0.1 . 1 119 ILE 6 46 47 29 61.7 0.5 . 1 120 GLU 5 25 34 16 47.1 -0.5 . 1 121 LEU 7 56 66 30 45.5 -0.6 . 1 122 ILE 6 32 44 24 54.5 -0.0 . 1 123 SER 4 19 26 14 53.8 -0.1 . 1 124 PHE 7 34 48 26 54.2 -0.0 . 1 125 ARG 7 22 22 13 59.1 0.3 . 1 126 GLU 5 15 17 11 64.7 0.7 . stop_ save_
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