NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
575554 | 2m9g | 19293 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m9g save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 184 _NOE_completeness_stats.Total_atom_count 3004 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1040 _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 43.4 _NOE_completeness_stats.Constraint_unexpanded_count 3805 _NOE_completeness_stats.Constraint_count 6728 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3367 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 144 _NOE_completeness_stats.Constraint_intraresidue_count 1230 _NOE_completeness_stats.Constraint_surplus_count 1013 _NOE_completeness_stats.Constraint_observed_count 4341 _NOE_completeness_stats.Constraint_expected_count 2899 _NOE_completeness_stats.Constraint_matched_count 1257 _NOE_completeness_stats.Constraint_unmatched_count 3084 _NOE_completeness_stats.Constraint_exp_nonobs_count 1642 _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 1060 870 480 55.2 0.9 . medium-range 1586 874 426 48.7 0.4 . long-range 1178 876 234 26.7 -1.2 >sigma intermolecular 517 279 117 41.9 -0.1 . 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 48 30 8 10 6 2 0 0 0 0 . 2 62.5 62.5 shell 2.00 2.50 274 166 14 48 48 38 12 2 2 0 . 2 60.6 60.9 shell 2.50 3.00 573 316 14 42 106 88 48 10 4 0 . 4 55.1 57.2 shell 3.00 3.50 755 312 2 34 75 68 101 12 2 0 . 18 41.3 49.9 shell 3.50 4.00 1249 433 0 12 63 110 94 68 30 0 . 56 34.7 43.4 shell 4.00 4.50 1907 537 0 8 50 117 164 78 30 0 . 90 28.2 37.3 shell 4.50 5.00 2722 489 0 2 19 63 114 80 40 0 . 171 18.0 30.3 shell 5.00 5.50 3440 510 0 0 10 54 124 46 50 0 . 226 14.8 25.5 shell 5.50 6.00 3948 408 0 0 0 14 82 30 20 0 . 262 10.3 21.5 shell 6.00 6.50 4334 377 0 0 0 8 38 6 14 0 . 311 8.7 18.6 shell 6.50 7.00 4793 218 0 0 0 0 28 8 8 0 . 174 4.5 15.8 shell 7.00 7.50 5417 176 0 0 0 0 12 0 4 0 . 160 3.2 13.5 shell 7.50 8.00 5984 134 0 0 0 0 4 0 10 0 . 120 2.2 11.6 shell 8.00 8.50 6459 93 0 0 0 0 4 2 2 0 . 85 1.4 10.0 shell 8.50 9.00 7010 76 0 0 0 0 2 0 0 0 . 74 1.1 8.7 sums . . 48913 4275 38 156 377 562 827 342 216 0 . 1,755 . . 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 4 0 0.0 -1.6 >sigma 1 2 THR 4 1 9 1 11.1 -1.2 >sigma 1 3 LYS 7 3 9 1 11.1 -1.2 >sigma 1 4 LEU 7 0 10 0 0.0 -1.6 >sigma 1 5 GLU 5 0 20 0 0.0 -1.6 >sigma 1 6 GLU 5 20 9 3 33.3 -0.3 . 1 7 HIS 6 28 23 8 34.8 -0.3 . 1 8 LEU 7 149 71 33 46.5 0.2 . 1 9 GLU 5 59 25 18 72.0 1.2 >sigma 1 10 GLY 3 41 16 11 68.8 1.1 >sigma 1 11 ILE 6 44 55 13 23.6 -0.7 . 1 12 VAL 5 92 44 27 61.4 0.8 . 1 13 ASN 6 27 19 12 63.2 0.8 . 1 14 ILE 6 10 29 5 17.2 -0.9 . 1 15 PHE 7 14 40 3 7.5 -1.3 >sigma 1 16 HIS 6 6 14 2 14.3 -1.0 >sigma 1 17 GLN 7 9 17 3 17.6 -0.9 . 1 18 TYR 6 8 20 2 10.0 -1.2 >sigma 1 19 SER 4 0 11 0 0.0 -1.6 >sigma 1 20 VAL 5 0 9 0 0.0 -1.6 >sigma 1 21 ARG 7 0 10 0 0.0 -1.6 >sigma 1 22 LYS 7 0 10 0 0.0 -1.6 >sigma 1 23 GLY 3 0 8 0 0.0 -1.6 >sigma 1 24 HIS 6 0 7 0 0.0 -1.6 >sigma 1 25 PHE 7 0 8 0 0.0 -1.6 >sigma 1 26 ASP 4 0 8 0 0.0 -1.6 >sigma 1 27 THR 4 0 8 0 0.0 -1.6 >sigma 1 28 LEU 7 0 8 0 0.0 -1.6 >sigma 1 29 SER 4 12 16 3 18.8 -0.9 . 1 30 LYS 7 90 62 20 32.3 -0.3 . 1 31 GLY 3 18 14 4 28.6 -0.5 . 1 32 GLU 5 54 16 8 50.0 0.3 . 1 33 LEU 7 85 75 20 26.7 -0.6 . 1 34 LYS 7 57 49 18 36.7 -0.2 . 1 35 GLN 7 51 21 13 61.9 0.8 . 1 36 LEU 7 79 64 25 39.1 -0.1 . 1 37 LEU 7 142 84 37 44.0 0.1 . 1 38 THR 4 57 39 18 46.2 0.2 . 1 39 LYS 7 58 23 16 69.6 1.1 >sigma 1 40 GLU 5 60 35 21 60.0 0.7 . 1 41 LEU 7 52 67 18 26.9 -0.6 . 1 42 ALA 3 34 24 13 54.2 0.5 . 1 43 ASN 6 18 10 7 70.0 1.1 >sigma 1 44 THR 4 89 34 23 67.6 1.0 >sigma 1 45 ILE 6 91 70 30 42.9 0.1 . 1 46 LYS 7 70 26 19 73.1 1.2 >sigma 1 47 ASN 6 30 24 15 62.5 0.8 . 1 48 ILE 6 111 78 46 59.0 0.7 . 1 49 LYS 7 79 34 22 64.7 0.9 . 1 50 ASP 4 62 25 22 88.0 1.8 >sigma 1 51 LYS 7 73 34 15 44.1 0.1 . 1 52 ALA 3 50 18 14 77.8 1.4 >sigma 1 53 VAL 5 135 51 43 84.3 1.7 >sigma 1 54 ILE 6 135 75 41 54.7 0.5 . 1 55 ASP 4 55 31 16 51.6 0.4 . 1 56 GLU 5 76 19 15 78.9 1.4 >sigma 1 57 ILE 6 91 62 22 35.5 -0.2 . 1 58 PHE 7 78 84 24 28.6 -0.5 . 1 59 GLN 7 72 22 15 68.2 1.0 >sigma 1 60 GLY 3 27 12 8 66.7 1.0 . 1 61 LEU 7 95 67 23 34.3 -0.3 . 1 62 ASP 4 37 26 12 46.2 0.2 . 1 63 ALA 3 32 10 8 80.0 1.5 >sigma 1 64 ASN 6 21 14 10 71.4 1.2 >sigma 1 65 GLN 7 33 13 11 84.6 1.7 >sigma 1 66 ASP 4 24 14 9 64.3 0.9 . 1 67 GLU 5 37 20 8 40.0 -0.1 . 1 68 GLN 7 28 15 6 40.0 -0.1 . 1 69 VAL 5 8 43 2 4.7 -1.4 >sigma 1 70 ASP 4 17 18 6 33.3 -0.3 . 1 71 PHE 7 25 21 7 33.3 -0.3 . 1 72 GLN 7 49 34 22 64.7 0.9 . 1 73 GLU 5 42 45 15 33.3 -0.3 . 1 74 PHE 7 53 54 7 13.0 -1.1 >sigma 1 75 ILE 6 119 56 35 62.5 0.8 . 1 76 SER 4 54 22 17 77.3 1.4 >sigma 1 77 LEU 7 55 78 18 23.1 -0.7 . 1 78 VAL 5 100 55 25 45.5 0.2 . 1 79 ALA 3 66 30 20 66.7 1.0 . 1 80 ILE 6 95 56 29 51.8 0.4 . 1 81 ALA 3 55 43 26 60.5 0.7 . 1 82 LEU 7 105 70 26 37.1 -0.2 . 1 83 LYS 7 97 64 28 43.8 0.1 . 1 84 ALA 3 51 36 21 58.3 0.7 . 1 85 ALA 3 55 32 22 68.8 1.1 >sigma 1 86 HIS 6 45 22 17 77.3 1.4 >sigma 1 87 TYR 6 35 31 11 35.5 -0.2 . 1 88 HIS 6 41 12 7 58.3 0.7 . 1 89 THR 4 33 11 2 18.2 -0.9 . 1 90 HIS 6 34 10 6 60.0 0.7 . 1 91 LYS 7 83 49 22 44.9 0.1 . 1 92 GLU 5 15 9 6 66.7 1.0 . 2 1 MET 6 0 4 0 0.0 -1.6 >sigma 2 2 THR 4 1 9 1 11.1 -1.2 >sigma 2 3 LYS 7 3 9 1 11.1 -1.2 >sigma 2 4 LEU 7 0 10 0 0.0 -1.6 >sigma 2 5 GLU 5 0 20 0 0.0 -1.6 >sigma 2 6 GLU 5 20 9 3 33.3 -0.3 . 2 7 HIS 6 28 23 8 34.8 -0.3 . 2 8 LEU 7 150 71 34 47.9 0.3 . 2 9 GLU 5 59 25 18 72.0 1.2 >sigma 2 10 GLY 3 41 16 11 68.8 1.1 >sigma 2 11 ILE 6 44 55 13 23.6 -0.7 . 2 12 VAL 5 92 44 27 61.4 0.8 . 2 13 ASN 6 27 19 12 63.2 0.8 . 2 14 ILE 6 10 29 5 17.2 -0.9 . 2 15 PHE 7 14 40 3 7.5 -1.3 >sigma 2 16 HIS 6 6 14 2 14.3 -1.0 >sigma 2 17 GLN 7 9 17 3 17.6 -0.9 . 2 18 TYR 6 8 20 2 10.0 -1.2 >sigma 2 19 SER 4 0 11 0 0.0 -1.6 >sigma 2 20 VAL 5 0 9 0 0.0 -1.6 >sigma 2 21 ARG 7 0 10 0 0.0 -1.6 >sigma 2 22 LYS 7 0 10 0 0.0 -1.6 >sigma 2 23 GLY 3 0 8 0 0.0 -1.6 >sigma 2 24 HIS 6 0 7 0 0.0 -1.6 >sigma 2 25 PHE 7 0 8 0 0.0 -1.6 >sigma 2 26 ASP 4 0 8 0 0.0 -1.6 >sigma 2 27 THR 4 0 8 0 0.0 -1.6 >sigma 2 28 LEU 7 0 8 0 0.0 -1.6 >sigma 2 29 SER 4 12 16 3 18.8 -0.9 . 2 30 LYS 7 90 62 20 32.3 -0.3 . 2 31 GLY 3 18 14 4 28.6 -0.5 . 2 32 GLU 5 54 16 8 50.0 0.3 . 2 33 LEU 7 85 75 20 26.7 -0.6 . 2 34 LYS 7 57 49 18 36.7 -0.2 . 2 35 GLN 7 51 21 13 61.9 0.8 . 2 36 LEU 7 79 64 25 39.1 -0.1 . 2 37 LEU 7 142 84 37 44.0 0.1 . 2 38 THR 4 57 39 18 46.2 0.2 . 2 39 LYS 7 58 23 16 69.6 1.1 >sigma 2 40 GLU 5 60 35 21 60.0 0.7 . 2 41 LEU 7 52 67 18 26.9 -0.6 . 2 42 ALA 3 34 24 13 54.2 0.5 . 2 43 ASN 6 18 10 7 70.0 1.1 >sigma 2 44 THR 4 89 34 23 67.6 1.0 >sigma 2 45 ILE 6 91 70 30 42.9 0.1 . 2 46 LYS 7 70 26 19 73.1 1.2 >sigma 2 47 ASN 6 30 24 15 62.5 0.8 . 2 48 ILE 6 111 78 46 59.0 0.7 . 2 49 LYS 7 79 34 22 64.7 0.9 . 2 50 ASP 4 62 25 22 88.0 1.8 >sigma 2 51 LYS 7 73 34 15 44.1 0.1 . 2 52 ALA 3 50 18 14 77.8 1.4 >sigma 2 53 VAL 5 135 51 43 84.3 1.7 >sigma 2 54 ILE 6 135 75 41 54.7 0.5 . 2 55 ASP 4 55 31 16 51.6 0.4 . 2 56 GLU 5 76 19 15 78.9 1.4 >sigma 2 57 ILE 6 91 62 22 35.5 -0.2 . 2 58 PHE 7 78 84 24 28.6 -0.5 . 2 59 GLN 7 72 22 15 68.2 1.0 >sigma 2 60 GLY 3 27 12 8 66.7 1.0 . 2 61 LEU 7 95 67 23 34.3 -0.3 . 2 62 ASP 4 37 26 12 46.2 0.2 . 2 63 ALA 3 32 10 8 80.0 1.5 >sigma 2 64 ASN 6 21 14 10 71.4 1.2 >sigma 2 65 GLN 7 33 13 11 84.6 1.7 >sigma 2 66 ASP 4 24 14 9 64.3 0.9 . 2 67 GLU 5 37 20 8 40.0 -0.1 . 2 68 GLN 7 28 15 6 40.0 -0.1 . 2 69 VAL 5 8 43 2 4.7 -1.4 >sigma 2 70 ASP 4 17 18 6 33.3 -0.3 . 2 71 PHE 7 25 21 7 33.3 -0.3 . 2 72 GLN 7 49 34 22 64.7 0.9 . 2 73 GLU 5 42 45 15 33.3 -0.3 . 2 74 PHE 7 53 54 7 13.0 -1.1 >sigma 2 75 ILE 6 119 56 35 62.5 0.8 . 2 76 SER 4 54 22 17 77.3 1.4 >sigma 2 77 LEU 7 55 78 18 23.1 -0.7 . 2 78 VAL 5 100 55 25 45.5 0.2 . 2 79 ALA 3 66 30 20 66.7 1.0 . 2 80 ILE 6 95 56 29 51.8 0.4 . 2 81 ALA 3 55 43 26 60.5 0.7 . 2 82 LEU 7 105 70 26 37.1 -0.2 . 2 83 LYS 7 97 64 28 43.8 0.1 . 2 84 ALA 3 51 36 21 58.3 0.7 . 2 85 ALA 3 54 32 21 65.6 0.9 . 2 86 HIS 6 45 22 17 77.3 1.4 >sigma 2 87 TYR 6 35 31 11 35.5 -0.2 . 2 88 HIS 6 41 12 7 58.3 0.7 . 2 89 THR 4 33 11 2 18.2 -0.9 . 2 90 HIS 6 34 10 6 60.0 0.7 . 2 91 LYS 7 83 49 22 44.9 0.1 . 2 92 GLU 5 15 9 6 66.7 1.0 . stop_ save_
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