NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
417257 | 2dmk | 11106 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2dmk 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 1922 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 672 _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 63.6 _NOE_completeness_stats.Constraint_unexpanded_count 2500 _NOE_completeness_stats.Constraint_count 2500 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1850 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 19 _NOE_completeness_stats.Constraint_intraresidue_count 483 _NOE_completeness_stats.Constraint_surplus_count 192 _NOE_completeness_stats.Constraint_observed_count 1806 _NOE_completeness_stats.Constraint_expected_count 1682 _NOE_completeness_stats.Constraint_matched_count 1069 _NOE_completeness_stats.Constraint_unmatched_count 737 _NOE_completeness_stats.Constraint_exp_nonobs_count 613 _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 557 506 312 61.7 0.0 . medium-range 284 275 155 56.4 -0.9 . long-range 965 901 602 66.8 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 18 15 0 2 9 2 2 0 0 0 . 0 83.3 83.3 shell 2.00 2.50 228 195 1 22 99 47 24 2 0 0 . 0 85.5 85.4 shell 2.50 3.00 263 196 0 2 42 93 43 16 0 0 . 0 74.5 79.8 shell 3.00 3.50 450 309 0 0 23 118 108 49 10 1 . 0 68.7 74.6 shell 3.50 4.00 723 354 0 0 0 59 182 98 9 6 . 0 49.0 63.6 shell 4.00 4.50 1111 386 0 0 0 4 131 197 40 14 . 0 34.7 52.1 shell 4.50 5.00 1402 228 0 0 0 0 5 88 94 41 . 0 16.3 40.1 shell 5.00 5.50 1746 109 0 0 0 0 0 9 42 58 . 0 6.2 30.2 shell 5.50 6.00 1954 14 0 0 0 0 0 0 8 6 . 0 0.7 22.9 shell 6.00 6.50 2149 0 0 0 0 0 0 0 0 0 . 0 0.0 18.0 shell 6.50 7.00 2390 0 0 0 0 0 0 0 0 0 . 0 0.0 14.5 shell 7.00 7.50 2628 0 0 0 0 0 0 0 0 0 . 0 0.0 12.0 shell 7.50 8.00 2908 0 0 0 0 0 0 0 0 0 . 0 0.0 10.1 shell 8.00 8.50 3018 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6 shell 8.50 9.00 3264 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4 sums . . 24252 1806 1 26 173 323 495 459 203 126 . 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 -2.3 >sigma 1 2 SER 4 0 6 0 0.0 -2.3 >sigma 1 3 SER 4 0 8 0 0.0 -2.3 >sigma 1 4 GLY 3 0 7 0 0.0 -2.3 >sigma 1 5 SER 4 0 6 0 0.0 -2.3 >sigma 1 6 SER 4 0 7 0 0.0 -2.3 >sigma 1 7 GLY 3 0 7 0 0.0 -2.3 >sigma 1 8 GLU 5 0 8 0 0.0 -2.3 >sigma 1 9 GLY 3 6 8 2 25.0 -1.3 >sigma 1 10 LEU 7 22 14 11 78.6 0.9 . 1 11 ASP 4 10 5 5 100.0 1.8 >sigma 1 12 TYR 6 26 25 15 60.0 0.2 . 1 13 LEU 7 34 24 17 70.8 0.6 . 1 14 THR 4 18 17 9 52.9 -0.1 . 1 15 ALA 3 26 20 11 55.0 -0.0 . 1 16 PRO 5 38 41 26 63.4 0.3 . 1 17 ASN 6 12 9 5 55.6 -0.0 . 1 18 PRO 5 19 23 15 65.2 0.4 . 1 19 PRO 5 36 42 28 66.7 0.4 . 1 20 SER 4 23 17 12 70.6 0.6 . 1 21 ILE 6 55 53 34 64.2 0.3 . 1 22 ARG 7 45 47 24 51.1 -0.2 . 1 23 GLU 5 25 19 14 73.7 0.7 . 1 24 GLU 5 21 23 11 47.8 -0.3 . 1 25 LEU 7 48 40 23 57.5 0.1 . 1 26 CYS 4 33 29 19 65.5 0.4 . 1 27 THR 4 21 14 10 71.4 0.6 . 1 28 ALA 3 27 24 17 70.8 0.6 . 1 29 SER 4 22 22 13 59.1 0.1 . 1 30 HIS 6 23 33 13 39.4 -0.7 . 1 31 ASP 4 21 18 14 77.8 0.9 . 1 32 THR 4 35 31 23 74.2 0.7 . 1 33 ILE 6 68 61 44 72.1 0.7 . 1 34 THR 4 34 25 18 72.0 0.7 . 1 35 VAL 5 61 51 35 68.6 0.5 . 1 36 HIS 6 44 34 21 61.8 0.2 . 1 37 TRP 10 83 75 53 70.7 0.6 . 1 38 ILE 6 36 30 21 70.0 0.6 . 1 39 SER 4 18 19 11 57.9 0.1 . 1 40 ASP 4 6 7 5 71.4 0.6 . 1 41 ASP 4 15 12 8 66.7 0.4 . 1 42 GLU 5 21 23 13 56.5 0.0 . 1 43 PHE 7 11 15 8 53.3 -0.1 . 1 44 SER 4 19 15 11 73.3 0.7 . 1 45 ILE 6 52 44 32 72.7 0.7 . 1 46 SER 4 17 12 6 50.0 -0.2 . 1 47 SER 4 30 23 17 73.9 0.7 . 1 48 TYR 6 54 46 32 69.6 0.6 . 1 49 GLU 5 36 39 20 51.3 -0.2 . 1 50 LEU 7 67 70 48 68.6 0.5 . 1 51 GLN 7 53 46 27 58.7 0.1 . 1 52 TYR 6 56 50 35 70.0 0.6 . 1 53 THR 4 45 34 27 79.4 1.0 . 1 54 ILE 6 49 28 20 71.4 0.6 . 1 55 PHE 7 46 43 27 62.8 0.3 . 1 56 THR 4 8 12 3 25.0 -1.3 >sigma 1 57 GLY 3 0 7 0 0.0 -2.3 >sigma 1 58 GLN 7 3 11 1 9.1 -1.9 >sigma 1 59 ALA 3 4 11 3 27.3 -1.2 >sigma 1 60 ASN 6 3 12 2 16.7 -1.6 >sigma 1 61 PHE 7 26 44 21 47.7 -0.3 . 1 62 ILE 6 24 32 21 65.6 0.4 . 1 63 SER 4 14 18 9 50.0 -0.2 . 1 64 LEU 7 34 36 19 52.8 -0.1 . 1 65 TYR 6 37 35 20 57.1 0.0 . 1 66 ASN 6 12 18 9 50.0 -0.2 . 1 67 SER 4 13 10 5 50.0 -0.2 . 1 68 VAL 5 31 19 14 73.7 0.7 . 1 69 ASP 4 12 12 8 66.7 0.4 . 1 70 SER 4 12 11 8 72.7 0.7 . 1 71 TRP 10 84 66 48 72.7 0.7 . 1 72 MET 6 33 26 19 73.1 0.7 . 1 73 ILE 6 47 34 25 73.5 0.7 . 1 74 VAL 5 44 35 29 82.9 1.1 >sigma 1 75 PRO 5 15 22 13 59.1 0.1 . 1 76 ASN 6 14 15 9 60.0 0.2 . 1 77 ILE 6 80 59 44 74.6 0.8 . 1 78 LYS 7 29 20 13 65.0 0.4 . 1 79 GLN 7 41 34 20 58.8 0.1 . 1 80 ASN 6 25 15 13 86.7 1.3 >sigma 1 81 HIS 6 38 29 20 69.0 0.5 . 1 82 TYR 6 63 58 42 72.4 0.7 . 1 83 THR 4 26 18 11 61.1 0.2 . 1 84 VAL 5 56 45 33 73.3 0.7 . 1 85 HIS 6 29 20 18 90.0 1.4 >sigma 1 86 GLY 3 11 9 6 66.7 0.4 . 1 87 LEU 7 55 59 43 72.9 0.7 . 1 88 GLN 7 29 19 15 78.9 0.9 . 1 89 SER 4 18 16 10 62.5 0.3 . 1 90 GLY 3 13 13 8 61.5 0.2 . 1 91 THR 4 36 26 17 65.4 0.4 . 1 92 ARG 7 29 39 20 51.3 -0.2 . 1 93 TYR 6 48 51 29 56.9 0.0 . 1 94 ILE 6 77 60 47 78.3 0.9 . 1 95 PHE 7 86 73 60 82.2 1.1 >sigma 1 96 ILE 6 61 55 40 72.7 0.7 . 1 97 VAL 5 74 52 42 80.8 1.0 >sigma 1 98 LYS 7 47 57 27 47.4 -0.4 . 1 99 ALA 3 37 35 23 65.7 0.4 . 1 100 ILE 6 49 39 27 69.2 0.5 . 1 101 ASN 6 44 46 28 60.9 0.2 . 1 102 GLN 7 17 12 8 66.7 0.4 . 1 103 ALA 3 22 26 17 65.4 0.4 . 1 104 GLY 3 18 13 9 69.2 0.5 . 1 105 SER 4 35 27 23 85.2 1.2 >sigma 1 106 ARG 7 32 36 20 55.6 -0.0 . 1 107 ASN 6 18 18 11 61.1 0.2 . 1 108 SER 4 27 26 16 61.5 0.2 . 1 109 GLU 5 10 9 7 77.8 0.9 . 1 110 PRO 5 33 33 26 78.8 0.9 . 1 111 THR 4 44 29 24 82.8 1.1 >sigma 1 112 ARG 7 26 24 14 58.3 0.1 . 1 113 LEU 7 52 44 31 70.5 0.6 . 1 114 LYS 7 26 27 14 51.9 -0.2 . 1 115 THR 4 41 36 26 72.2 0.7 . 1 116 ASN 6 20 15 9 60.0 0.2 . 1 117 SER 4 5 10 5 50.0 -0.2 . 1 118 GLN 7 15 15 9 60.0 0.2 . 1 119 PRO 5 16 23 10 43.5 -0.5 . 1 120 PHE 7 10 8 4 50.0 -0.2 . 1 121 LYS 7 3 7 1 14.3 -1.7 >sigma 1 122 SER 4 0 8 0 0.0 -2.3 >sigma 1 123 GLY 3 2 7 1 14.3 -1.7 >sigma 1 124 PRO 5 2 7 1 14.3 -1.7 >sigma 1 125 SER 4 0 8 0 0.0 -2.3 >sigma 1 126 SER 4 0 8 0 0.0 -2.3 >sigma 1 127 GLY 3 0 4 0 0.0 -2.3 >sigma stop_ save_
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