NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
384900 | 1kot | 5058 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1kot save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 15 _NOE_completeness_stats.Residue_count 119 _NOE_completeness_stats.Total_atom_count 1997 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 687 _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 55.4 _NOE_completeness_stats.Constraint_unexpanded_count 3128 _NOE_completeness_stats.Constraint_count 3314 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2488 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 90 _NOE_completeness_stats.Constraint_intraresidue_count 807 _NOE_completeness_stats.Constraint_surplus_count 103 _NOE_completeness_stats.Constraint_observed_count 2314 _NOE_completeness_stats.Constraint_expected_count 2407 _NOE_completeness_stats.Constraint_matched_count 1334 _NOE_completeness_stats.Constraint_unmatched_count 980 _NOE_completeness_stats.Constraint_exp_nonobs_count 1073 _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 679 552 378 68.5 1.0 >sigma medium-range 586 553 300 54.2 -0.3 . long-range 1049 1302 656 50.4 -0.7 . 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 81 62 9 26 17 7 2 0 1 0 . 0 76.5 76.5 shell 2.00 2.50 308 252 25 84 66 43 14 4 4 2 . 10 81.8 80.7 shell 2.50 3.00 436 295 3 55 75 70 31 26 15 2 . 18 67.7 73.8 shell 3.00 3.50 600 302 1 9 67 82 41 37 25 7 . 33 50.3 63.9 shell 3.50 4.00 982 423 1 2 17 82 103 69 47 24 . 78 43.1 55.4 shell 4.00 4.50 1546 402 0 0 3 11 71 72 59 37 . 149 26.0 43.9 shell 4.50 5.00 1935 315 0 2 2 3 19 55 62 29 . 143 16.3 34.8 shell 5.00 5.50 2152 155 0 0 0 3 0 12 19 16 . 105 7.2 27.4 shell 5.50 6.00 2746 77 0 0 1 0 0 4 4 10 . 58 2.8 21.2 shell 6.00 6.50 2931 22 0 0 0 0 1 1 0 2 . 18 0.8 16.8 shell 6.50 7.00 3335 6 0 0 0 0 0 0 0 0 . 6 0.2 13.6 shell 7.00 7.50 3655 3 0 0 0 0 0 0 2 0 . 1 0.1 11.2 shell 7.50 8.00 3832 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4 shell 8.00 8.50 4215 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0 shell 8.50 9.00 4485 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0 sums . . 33239 2314 39 178 248 301 282 280 238 129 . 619 . . 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 -3.5 >sigma 1 2 SER 4 7 10 2 20.0 -2.3 >sigma 1 3 MET 6 53 45 32 71.1 0.9 . 1 4 LYS 7 20 24 11 45.8 -0.7 . 1 5 PHE 7 60 69 31 44.9 -0.7 . 1 6 VAL 5 19 29 9 31.0 -1.6 >sigma 1 7 TYR 6 31 49 17 34.7 -1.4 >sigma 1 8 LYS 7 17 69 14 20.3 -2.3 >sigma 1 9 GLU 5 13 27 10 37.0 -1.2 >sigma 1 10 GLU 5 16 18 9 50.0 -0.4 . 1 11 HIS 6 12 17 6 35.3 -1.3 >sigma 1 12 PRO 5 17 24 11 45.8 -0.7 . 1 13 PHE 7 38 41 22 53.7 -0.2 . 1 14 GLU 5 27 22 14 63.6 0.4 . 1 15 LYS 7 27 40 17 42.5 -0.9 . 1 16 ARG 7 9 44 6 13.6 -2.7 >sigma 1 17 ARG 7 32 50 23 46.0 -0.7 . 1 18 SER 4 23 16 11 68.8 0.7 . 1 19 GLU 5 26 35 19 54.3 -0.2 . 1 20 GLY 3 28 37 18 48.6 -0.5 . 1 21 GLU 5 37 34 21 61.8 0.3 . 1 22 LYS 7 39 48 22 45.8 -0.7 . 1 23 ILE 6 75 79 53 67.1 0.6 . 1 24 ARG 7 35 46 22 47.8 -0.6 . 1 25 LYS 7 31 21 14 66.7 0.6 . 1 26 LYS 7 35 31 18 58.1 0.1 . 1 27 TYR 6 59 50 36 72.0 0.9 . 1 28 PRO 5 27 11 11 100.0 2.7 >sigma 1 29 ASP 4 21 13 12 92.3 2.2 >sigma 1 30 ARG 7 50 49 30 61.2 0.3 . 1 31 VAL 5 59 59 35 59.3 0.2 . 1 32 PRO 5 45 57 33 57.9 0.1 . 1 33 VAL 5 71 68 45 66.2 0.6 . 1 34 ILE 6 75 85 51 60.0 0.2 . 1 35 VAL 5 65 61 40 65.6 0.5 . 1 36 GLU 5 47 45 26 57.8 0.1 . 1 37 LYS 7 52 58 31 53.4 -0.2 . 1 38 ALA 3 46 40 29 72.5 1.0 . 1 39 PRO 5 30 45 21 46.7 -0.6 . 1 40 LYS 7 22 36 13 36.1 -1.3 >sigma 1 41 ALA 3 38 39 24 61.5 0.3 . 1 42 ARG 7 13 18 10 55.6 -0.1 . 1 43 ILE 6 75 70 43 61.4 0.3 . 1 44 GLY 3 20 12 8 66.7 0.6 . 1 45 ASP 4 17 14 8 57.1 0.0 . 1 46 LEU 7 41 53 23 43.4 -0.8 . 1 47 ASP 4 13 6 5 83.3 1.7 >sigma 1 48 LYS 7 25 35 16 45.7 -0.7 . 1 49 LYS 7 41 81 21 25.9 -1.9 >sigma 1 50 LYS 7 48 46 29 63.0 0.4 . 1 51 TYR 6 55 66 43 65.2 0.5 . 1 52 LEU 7 47 40 27 67.5 0.7 . 1 53 VAL 5 43 55 31 56.4 -0.0 . 1 54 PRO 5 33 34 21 61.8 0.3 . 1 55 SER 4 39 25 16 64.0 0.4 . 1 56 ASP 4 24 12 10 83.3 1.7 >sigma 1 57 LEU 7 64 79 42 53.2 -0.2 . 1 58 THR 4 41 27 19 70.4 0.8 . 1 59 VAL 5 59 51 36 70.6 0.9 . 1 60 GLY 3 26 24 18 75.0 1.1 >sigma 1 61 GLN 7 41 39 22 56.4 -0.0 . 1 62 PHE 7 71 81 53 65.4 0.5 . 1 63 TYR 6 74 55 41 74.5 1.1 >sigma 1 64 PHE 7 38 30 18 60.0 0.2 . 1 65 LEU 7 51 52 25 48.1 -0.5 . 1 66 ILE 6 82 73 50 68.5 0.7 . 1 67 ARG 7 53 75 33 44.0 -0.8 . 1 68 LYS 7 26 32 13 40.6 -1.0 >sigma 1 69 ARG 7 38 48 24 50.0 -0.4 . 1 70 ILE 6 48 75 30 40.0 -1.0 >sigma 1 71 HIS 6 15 10 4 40.0 -1.0 >sigma 1 72 LEU 7 54 69 27 39.1 -1.1 >sigma 1 73 ARG 7 25 21 13 61.9 0.3 . 1 74 ALA 3 22 21 12 57.1 0.0 . 1 75 GLU 5 16 13 9 69.2 0.8 . 1 76 ASP 4 28 27 15 55.6 -0.1 . 1 77 ALA 3 27 15 13 86.7 1.9 >sigma 1 78 LEU 7 52 78 32 41.0 -1.0 . 1 79 PHE 7 54 43 31 72.1 1.0 . 1 80 PHE 7 74 70 46 65.7 0.6 . 1 81 PHE 7 75 75 48 64.0 0.4 . 1 82 VAL 5 60 54 31 57.4 0.0 . 1 83 ASN 6 26 18 11 61.1 0.3 . 1 84 ASN 6 20 29 13 44.8 -0.7 . 1 85 VAL 5 30 19 13 68.4 0.7 . 1 86 ILE 6 53 33 29 87.9 1.9 >sigma 1 87 PRO 5 47 44 27 61.4 0.3 . 1 88 PRO 5 25 22 13 59.1 0.1 . 1 89 THR 4 45 25 20 80.0 1.4 >sigma 1 90 SER 4 23 13 10 76.9 1.3 >sigma 1 91 ALA 3 42 26 19 73.1 1.0 >sigma 1 92 THR 4 38 27 17 63.0 0.4 . 1 93 MET 6 71 67 37 55.2 -0.1 . 1 94 GLY 3 27 26 14 53.8 -0.2 . 1 95 GLN 7 40 24 15 62.5 0.4 . 1 96 LEU 7 61 61 28 45.9 -0.7 . 1 97 TYR 6 56 67 38 56.7 -0.0 . 1 98 GLN 7 22 21 10 47.6 -0.6 . 1 99 GLU 5 29 16 11 68.8 0.7 . 1 100 HIS 6 38 30 19 63.3 0.4 . 1 101 HIS 6 27 25 18 72.0 0.9 . 1 102 GLU 5 14 11 7 63.6 0.4 . 1 103 GLU 5 17 12 6 50.0 -0.4 . 1 104 ASP 4 20 35 13 37.1 -1.2 >sigma 1 105 PHE 7 36 45 23 51.1 -0.4 . 1 106 PHE 7 49 61 28 45.9 -0.7 . 1 107 LEU 7 59 88 41 46.6 -0.6 . 1 108 TYR 6 37 55 22 40.0 -1.0 >sigma 1 109 ILE 6 76 86 54 62.8 0.4 . 1 110 ALA 3 50 41 34 82.9 1.6 >sigma 1 111 TYR 6 84 72 48 66.7 0.6 . 1 112 SER 4 44 45 26 57.8 0.1 . 1 113 ASP 4 35 38 22 57.9 0.1 . 1 114 GLU 5 30 25 11 44.0 -0.8 . 1 115 SER 4 30 16 12 75.0 1.1 >sigma 1 116 VAL 5 36 18 14 77.8 1.3 >sigma 1 117 TYR 6 59 56 35 62.5 0.4 . 1 118 GLY 3 16 29 8 27.6 -1.8 >sigma 1 119 LEU 7 34 41 17 41.5 -1.0 . stop_ save_
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