NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
425475 | 2gjh | 7101 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2gjh save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 124 _NOE_completeness_stats.Total_atom_count 1786 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 616 _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 54.4 _NOE_completeness_stats.Constraint_unexpanded_count 2234 _NOE_completeness_stats.Constraint_count 2234 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1561 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 36 _NOE_completeness_stats.Constraint_intraresidue_count 604 _NOE_completeness_stats.Constraint_surplus_count 106 _NOE_completeness_stats.Constraint_observed_count 1488 _NOE_completeness_stats.Constraint_expected_count 1469 _NOE_completeness_stats.Constraint_matched_count 799 _NOE_completeness_stats.Constraint_unmatched_count 689 _NOE_completeness_stats.Constraint_exp_nonobs_count 670 _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 588 513 311 60.6 0.6 . medium-range 368 339 189 55.8 0.3 . long-range 494 468 273 58.3 0.5 . intermolecular 38 149 26 17.4 -1.4 >sigma 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 35 24 0 6 10 4 4 0 0 0 . 0 68.6 68.6 shell 2.00 2.50 175 126 0 7 72 29 17 1 0 0 . 0 72.0 71.4 shell 2.50 3.00 232 155 0 5 36 83 27 4 0 0 . 0 66.8 69.0 shell 3.00 3.50 421 220 0 0 32 80 64 33 9 2 . 0 52.3 60.8 shell 3.50 4.00 606 274 0 2 2 78 95 64 26 7 . 0 45.2 54.4 shell 4.00 4.50 1094 346 0 0 0 8 108 134 60 36 . 0 31.6 44.7 shell 4.50 5.00 1434 221 0 0 0 0 7 94 90 30 . 0 15.4 34.2 shell 5.00 5.50 1512 100 0 0 0 0 0 6 49 45 . 0 6.6 26.6 shell 5.50 6.00 1873 22 0 0 0 0 0 0 6 16 . 0 1.2 20.2 shell 6.00 6.50 2034 0 0 0 0 0 0 0 0 0 . 0 0.0 15.8 shell 6.50 7.00 2394 0 0 0 0 0 0 0 0 0 . 0 0.0 12.6 shell 7.00 7.50 2337 0 0 0 0 0 0 0 0 0 . 0 0.0 10.5 shell 7.50 8.00 2659 0 0 0 0 0 0 0 0 0 . 0 0.0 8.9 shell 8.00 8.50 2798 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6 shell 8.50 9.00 3201 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5 sums . . 22805 1488 0 20 152 282 322 336 240 136 . 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 2 GLU 5 16 12 7 58.3 0.3 . 1 3 ARG 7 24 19 11 57.9 0.3 . 1 4 VAL 5 42 38 22 57.9 0.3 . 1 5 ARG 7 27 36 15 41.7 -0.6 . 1 6 ILE 6 49 65 25 38.5 -0.7 . 1 7 SER 4 28 20 14 70.0 0.9 . 1 8 ILE 6 37 53 27 50.9 -0.1 . 1 9 THR 4 17 15 9 60.0 0.4 . 1 10 ALA 3 28 22 15 68.2 0.8 . 1 11 ARG 7 12 16 7 43.8 -0.5 . 1 12 THR 4 18 29 13 44.8 -0.4 . 1 13 LYS 7 14 22 7 31.8 -1.1 >sigma 1 14 LYS 7 19 31 10 32.3 -1.1 >sigma 1 15 GLU 5 26 30 15 50.0 -0.2 . 1 16 ALA 3 19 27 10 37.0 -0.8 . 1 17 GLU 5 20 21 11 52.4 -0.0 . 1 18 LYS 7 19 19 8 42.1 -0.6 . 1 19 PHE 7 25 53 19 35.8 -0.9 . 1 20 ALA 3 40 26 20 76.9 1.2 >sigma 1 21 ALA 3 24 20 14 70.0 0.9 . 1 22 ILE 6 34 40 18 45.0 -0.4 . 1 23 LEU 7 52 57 29 50.9 -0.1 . 1 24 ILE 6 39 40 25 62.5 0.5 . 1 25 LYS 7 33 25 15 60.0 0.4 . 1 26 VAL 5 49 46 26 56.5 0.2 . 1 27 PHE 7 62 69 38 55.1 0.1 . 1 28 ALA 3 27 22 13 59.1 0.3 . 1 29 GLU 5 22 20 12 60.0 0.4 . 1 30 LEU 7 44 46 24 52.2 -0.0 . 1 31 GLY 3 18 13 8 61.5 0.4 . 1 32 TYR 6 74 56 39 69.6 0.9 . 1 33 ASN 6 16 10 6 60.0 0.4 . 1 34 ASP 4 16 10 7 70.0 0.9 . 1 35 ILE 6 45 45 24 53.3 0.0 . 1 36 ASN 6 30 15 14 93.3 2.1 >sigma 1 37 VAL 5 35 28 16 57.1 0.2 . 1 38 THR 4 21 14 10 71.4 1.0 . 1 39 TRP 10 21 18 12 66.7 0.7 . 1 40 ASP 4 10 9 6 66.7 0.7 . 1 41 GLY 3 2 8 1 12.5 -2.1 >sigma 1 42 ASP 4 5 5 2 40.0 -0.7 . 1 43 THR 4 18 16 11 68.8 0.8 . 1 44 VAL 5 26 30 15 50.0 -0.2 . 1 45 THR 4 41 28 20 71.4 1.0 . 1 46 VAL 5 55 48 28 58.3 0.3 . 1 47 GLU 5 31 28 19 67.9 0.8 . 1 48 GLY 3 24 21 15 71.4 1.0 . 1 49 GLN 7 35 19 16 84.2 1.6 >sigma 1 50 LEU 7 41 35 22 62.9 0.5 . 1 51 GLU 5 13 12 6 50.0 -0.2 . 1 52 GLY 3 5 14 4 28.6 -1.3 >sigma 1 53 GLY 3 0 7 0 0.0 -2.7 >sigma 1 54 SER 4 11 11 5 45.5 -0.4 . 1 55 LEU 7 12 9 6 66.7 0.7 . 1 56 GLU 5 12 11 2 18.2 -1.8 >sigma 1 57 HIS 6 4 10 1 10.0 -2.2 >sigma 1 58 HIS 6 1 4 0 0.0 -2.7 >sigma 2 2 GLU 5 16 10 7 70.0 0.9 . 2 3 ARG 7 24 23 11 47.8 -0.3 . 2 4 VAL 5 42 36 22 61.1 0.4 . 2 5 ARG 7 27 36 15 41.7 -0.6 . 2 6 ILE 6 49 62 25 40.3 -0.7 . 2 7 SER 4 28 19 14 73.7 1.1 >sigma 2 8 ILE 6 37 54 28 51.9 -0.1 . 2 9 THR 4 17 16 10 62.5 0.5 . 2 10 ALA 3 28 25 17 68.0 0.8 . 2 11 ARG 7 12 19 7 36.8 -0.8 . 2 12 THR 4 18 28 13 46.4 -0.3 . 2 13 LYS 7 14 19 7 36.8 -0.8 . 2 14 LYS 7 19 29 10 34.5 -1.0 . 2 15 GLU 5 26 32 15 46.9 -0.3 . 2 16 ALA 3 19 29 10 34.5 -1.0 . 2 17 GLU 5 20 16 11 68.8 0.8 . 2 18 LYS 7 19 19 9 47.4 -0.3 . 2 19 PHE 7 25 55 19 34.5 -1.0 . 2 20 ALA 3 40 26 19 73.1 1.0 >sigma 2 21 ALA 3 24 19 14 73.7 1.1 >sigma 2 22 ILE 6 34 40 18 45.0 -0.4 . 2 23 LEU 7 52 57 29 50.9 -0.1 . 2 24 ILE 6 39 38 24 63.2 0.5 . 2 25 LYS 7 33 24 16 66.7 0.7 . 2 26 VAL 5 49 46 26 56.5 0.2 . 2 27 PHE 7 62 68 38 55.9 0.2 . 2 28 ALA 3 27 25 15 60.0 0.4 . 2 29 GLU 5 22 21 13 61.9 0.5 . 2 30 LEU 7 44 44 24 54.5 0.1 . 2 31 GLY 3 18 13 8 61.5 0.4 . 2 32 TYR 6 74 55 38 69.1 0.8 . 2 33 ASN 6 16 16 9 56.3 0.2 . 2 34 ASP 4 16 13 8 61.5 0.4 . 2 35 ILE 6 45 44 24 54.5 0.1 . 2 36 ASN 6 30 16 15 93.8 2.1 >sigma 2 37 VAL 5 35 28 16 57.1 0.2 . 2 38 THR 4 21 14 10 71.4 1.0 . 2 39 TRP 10 21 19 12 63.2 0.5 . 2 40 ASP 4 10 9 6 66.7 0.7 . 2 41 GLY 3 2 8 1 12.5 -2.1 >sigma 2 42 ASP 4 5 5 2 40.0 -0.7 . 2 43 THR 4 18 17 12 70.6 0.9 . 2 44 VAL 5 26 31 16 51.6 -0.1 . 2 45 THR 4 41 29 20 69.0 0.8 . 2 46 VAL 5 55 47 27 57.4 0.2 . 2 47 GLU 5 31 28 20 71.4 1.0 . 2 48 GLY 3 24 21 15 71.4 1.0 . 2 49 GLN 7 35 18 16 88.9 1.9 >sigma 2 50 LEU 7 41 32 22 68.8 0.8 . 2 51 GLU 5 13 11 7 63.6 0.6 . 2 52 GLY 3 5 11 2 18.2 -1.8 >sigma 2 53 GLY 3 0 6 0 0.0 -2.7 >sigma 2 54 SER 4 11 9 3 33.3 -1.0 >sigma 2 55 LEU 7 12 8 5 62.5 0.5 . 2 56 GLU 5 12 11 3 27.3 -1.3 >sigma 2 57 HIS 6 4 8 1 12.5 -2.1 >sigma 2 58 HIS 6 1 3 0 0.0 -2.7 >sigma stop_ save_
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