NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
474223 | 2jn3 | 15084 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jn3 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 127 _NOE_completeness_stats.Total_atom_count 2138 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 695 _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 44.7 _NOE_completeness_stats.Constraint_unexpanded_count 1742 _NOE_completeness_stats.Constraint_count 1742 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1747 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 372 _NOE_completeness_stats.Constraint_intraresidue_count 23 _NOE_completeness_stats.Constraint_surplus_count 49 _NOE_completeness_stats.Constraint_observed_count 1298 _NOE_completeness_stats.Constraint_expected_count 1709 _NOE_completeness_stats.Constraint_matched_count 764 _NOE_completeness_stats.Constraint_unmatched_count 534 _NOE_completeness_stats.Constraint_exp_nonobs_count 945 _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 501 499 298 59.7 1.0 >sigma medium-range 251 300 121 40.3 -0.4 . long-range 546 910 345 37.9 -0.6 . 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 24 17 0 0 3 0 0 7 0 0 . 7 70.8 70.8 shell 2.00 2.50 206 165 0 0 87 0 0 40 0 0 . 38 80.1 79.1 shell 2.50 3.00 288 168 0 0 34 0 0 61 0 0 . 73 58.3 67.6 shell 3.00 3.50 458 209 0 0 25 0 0 78 0 0 . 106 45.6 57.3 shell 3.50 4.00 733 205 0 0 11 0 0 65 0 0 . 129 28.0 44.7 shell 4.00 4.50 1258 218 0 0 0 0 0 64 0 0 . 154 17.3 33.1 shell 4.50 5.00 1757 160 0 0 0 0 0 32 0 0 . 128 9.1 24.2 shell 5.00 5.50 1912 77 0 0 0 0 0 1 0 0 . 76 4.0 18.4 shell 5.50 6.00 2230 50 0 0 0 0 0 0 0 0 . 50 2.2 14.3 shell 6.00 6.50 2598 28 0 0 0 0 0 0 0 0 . 28 1.1 11.3 shell 6.50 7.00 2863 1 0 0 0 0 0 0 0 0 . 1 0.0 9.1 shell 7.00 7.50 3032 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 shell 7.50 8.00 3182 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 shell 8.00 8.50 3526 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4 shell 8.50 9.00 3805 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7 sums . . 27872 1298 0 0 160 0 0 348 0 0 . 790 . . 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 ALA 3 2 7 1 14.3 -2.0 >sigma 1 2 PHE 7 31 50 22 44.0 -0.1 . 1 3 SER 4 13 17 10 58.8 0.8 . 1 4 GLY 3 17 11 9 81.8 2.2 >sigma 1 5 THR 4 16 20 11 55.0 0.5 . 1 6 TRP 10 72 71 46 64.8 1.2 >sigma 1 7 GLN 7 15 26 11 42.3 -0.3 . 1 8 VAL 5 19 40 14 35.0 -0.7 . 1 9 TYR 6 29 31 19 61.3 0.9 . 1 10 ALA 3 15 20 9 45.0 -0.1 . 1 11 GLN 7 15 27 10 37.0 -0.6 . 1 12 GLU 5 19 15 8 53.3 0.4 . 1 13 ASN 6 16 19 8 42.1 -0.3 . 1 14 TYR 6 29 34 20 58.8 0.8 . 1 15 GLU 5 16 20 6 30.0 -1.0 >sigma 1 16 GLU 5 11 23 6 26.1 -1.3 >sigma 1 17 PHE 7 41 67 33 49.3 0.2 . 1 18 LEU 7 28 44 20 45.5 -0.1 . 1 19 LYS 7 20 19 7 36.8 -0.6 . 1 20 ALA 3 22 20 13 65.0 1.2 >sigma 1 21 LEU 7 35 49 26 53.1 0.4 . 1 22 ALA 3 13 12 9 75.0 1.8 >sigma 1 23 LEU 7 38 50 27 54.0 0.5 . 1 24 PRO 5 22 26 19 73.1 1.7 >sigma 1 25 GLU 5 17 20 8 40.0 -0.4 . 1 26 ASP 4 15 14 7 50.0 0.2 . 1 27 LEU 7 40 43 24 55.8 0.6 . 1 28 ILE 6 33 49 20 40.8 -0.3 . 1 29 LYS 7 12 24 8 33.3 -0.8 . 1 30 MET 6 21 19 14 73.7 1.7 >sigma 1 31 ALA 3 24 26 18 69.2 1.4 >sigma 1 32 ARG 7 23 20 13 65.0 1.2 >sigma 1 33 ASP 4 11 12 7 58.3 0.8 . 1 34 ILE 6 23 38 18 47.4 0.1 . 1 35 LYS 7 10 17 7 41.2 -0.3 . 1 36 PRO 5 26 33 19 57.6 0.7 . 1 37 ILE 6 14 30 8 26.7 -1.2 >sigma 1 38 VAL 5 11 34 7 20.6 -1.6 >sigma 1 39 GLU 5 19 27 12 44.4 -0.1 . 1 40 ILE 6 35 55 23 41.8 -0.3 . 1 41 GLN 7 23 27 14 51.9 0.3 . 1 42 GLN 7 19 35 14 40.0 -0.4 . 1 43 LYS 7 11 16 4 25.0 -1.3 >sigma 1 44 GLY 3 10 7 5 71.4 1.6 >sigma 1 45 ASP 4 19 10 8 80.0 2.1 >sigma 1 46 ASP 4 16 13 8 61.5 1.0 . 1 47 PHE 7 40 61 27 44.3 -0.1 . 1 48 VAL 5 24 32 16 50.0 0.2 . 1 49 VAL 5 18 33 10 30.3 -1.0 >sigma 1 50 THR 4 23 25 12 48.0 0.1 . 1 51 SER 4 13 18 6 33.3 -0.8 . 1 52 LYS 7 18 33 9 27.3 -1.2 >sigma 1 53 THR 4 23 33 16 48.5 0.1 . 1 54 PRO 5 13 20 9 45.0 -0.1 . 1 55 ARG 7 9 23 6 26.1 -1.3 >sigma 1 56 GLN 7 13 32 5 15.6 -1.9 >sigma 1 57 THR 4 17 24 9 37.5 -0.6 . 1 58 VAL 5 21 28 8 28.6 -1.1 >sigma 1 59 THR 4 11 11 5 45.5 -0.1 . 1 60 ASN 6 19 28 9 32.1 -0.9 . 1 61 SER 4 20 15 10 66.7 1.3 >sigma 1 62 PHE 7 41 54 30 55.6 0.6 . 1 63 THR 4 14 27 10 37.0 -0.6 . 1 64 LEU 7 36 56 20 35.7 -0.7 . 1 65 GLY 3 14 9 7 77.8 2.0 >sigma 1 66 LYS 7 13 20 11 55.0 0.5 . 1 67 GLU 5 18 16 8 50.0 0.2 . 1 68 ALA 3 25 16 11 68.8 1.4 >sigma 1 69 ASP 4 17 11 7 63.6 1.1 >sigma 1 70 ILE 6 42 42 20 47.6 0.1 . 1 71 THR 4 16 20 6 30.0 -1.0 >sigma 1 72 THR 4 22 27 12 44.4 -0.1 . 1 73 MET 6 27 27 13 48.1 0.1 . 1 74 ASP 4 28 20 13 65.0 1.2 >sigma 1 75 GLY 3 15 10 8 80.0 2.1 >sigma 1 76 LYS 7 26 32 12 37.5 -0.6 . 1 77 LYS 7 9 13 5 38.5 -0.5 . 1 78 LEU 7 21 36 11 30.6 -1.0 . 1 79 LYS 7 17 19 6 31.6 -0.9 . 1 80 CYS 4 23 18 10 55.6 0.6 . 1 81 THR 4 18 16 8 50.0 0.2 . 1 82 VAL 5 22 46 16 34.8 -0.7 . 1 83 HIS 6 33 20 15 75.0 1.8 >sigma 1 84 LEU 7 35 38 21 55.3 0.6 . 1 85 ALA 3 22 16 9 56.3 0.6 . 1 86 ASN 6 8 9 3 33.3 -0.8 . 1 87 GLY 3 16 9 7 77.8 2.0 >sigma 1 88 LYS 7 21 30 10 33.3 -0.8 . 1 89 LEU 7 44 51 24 47.1 0.0 . 1 90 VAL 5 23 34 11 32.4 -0.9 . 1 91 THR 4 24 29 18 62.1 1.0 . 1 92 LYS 7 14 15 5 33.3 -0.8 . 1 93 SER 4 13 20 9 45.0 -0.1 . 1 94 GLU 5 3 6 1 16.7 -1.9 >sigma 1 95 LYS 7 9 28 5 17.9 -1.8 >sigma 1 96 PHE 7 33 48 18 37.5 -0.6 . 1 97 SER 4 14 21 9 42.9 -0.2 . 1 98 HIS 6 28 29 16 55.2 0.6 . 1 99 GLU 5 13 23 9 39.1 -0.5 . 1 100 GLN 7 13 40 7 17.5 -1.8 >sigma 1 101 GLU 5 12 33 7 21.2 -1.6 >sigma 1 102 VAL 5 23 45 17 37.8 -0.5 . 1 103 LYS 7 10 17 5 29.4 -1.1 >sigma 1 104 GLY 3 11 7 5 71.4 1.6 >sigma 1 105 ASN 6 21 13 9 69.2 1.4 >sigma 1 106 GLU 5 22 25 10 40.0 -0.4 . 1 107 MET 6 30 56 21 37.5 -0.6 . 1 108 VAL 5 12 31 9 29.0 -1.1 >sigma 1 109 GLU 5 18 33 8 24.2 -1.4 >sigma 1 110 THR 4 15 21 8 38.1 -0.5 . 1 111 ILE 6 33 40 23 57.5 0.7 . 1 112 THR 4 16 21 10 47.6 0.1 . 1 113 PHE 7 35 51 24 47.1 0.0 . 1 114 GLY 3 13 12 6 50.0 0.2 . 1 115 GLY 3 6 8 3 37.5 -0.6 . 1 116 VAL 5 24 29 16 55.2 0.6 . 1 117 THR 4 10 18 8 44.4 -0.1 . 1 118 LEU 7 33 54 23 42.6 -0.2 . 1 119 ILE 6 28 28 12 42.9 -0.2 . 1 120 ARG 7 8 42 6 14.3 -2.0 >sigma 1 121 ARG 7 17 31 11 35.5 -0.7 . 1 122 SER 4 29 33 20 60.6 0.9 . 1 123 LYS 7 27 28 17 60.7 0.9 . 1 124 ARG 7 31 24 16 66.7 1.3 >sigma 1 125 VAL 5 14 14 6 42.9 -0.2 . stop_ save_
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