NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
412840 | 2bun | 6692 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2bun save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 122 _NOE_completeness_stats.Total_atom_count 1951 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 655 _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 43.9 _NOE_completeness_stats.Constraint_unexpanded_count 1869 _NOE_completeness_stats.Constraint_count 1876 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1652 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 9 _NOE_completeness_stats.Constraint_intraresidue_count 681 _NOE_completeness_stats.Constraint_surplus_count 26 _NOE_completeness_stats.Constraint_observed_count 1160 _NOE_completeness_stats.Constraint_expected_count 1631 _NOE_completeness_stats.Constraint_matched_count 716 _NOE_completeness_stats.Constraint_unmatched_count 444 _NOE_completeness_stats.Constraint_exp_nonobs_count 915 _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 501 547 336 61.4 0.9 . medium-range 287 362 155 42.8 -0.1 . long-range 372 722 225 31.2 -0.8 . 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 30 21 1 6 7 2 3 2 0 0 . 0 70.0 70.0 shell 2.00 2.50 172 119 9 28 34 15 17 8 3 2 . 3 69.2 69.3 shell 2.50 3.00 293 167 0 21 43 36 30 11 14 6 . 6 57.0 62.0 shell 3.00 3.50 444 183 0 0 28 48 30 44 14 11 . 8 41.2 52.2 shell 3.50 4.00 692 226 0 0 2 36 48 56 35 17 . 32 32.7 43.9 shell 4.00 4.50 1075 188 0 0 0 2 40 38 46 25 . 37 17.5 33.4 shell 4.50 5.00 1455 122 0 0 0 0 4 24 28 24 . 42 8.4 24.7 shell 5.00 5.50 1710 65 0 0 0 0 0 0 17 10 . 38 3.8 18.6 shell 5.50 6.00 2028 46 0 0 0 0 0 0 4 7 . 35 2.3 14.4 shell 6.00 6.50 2177 22 0 0 0 0 0 0 0 1 . 21 1.0 11.5 shell 6.50 7.00 2381 1 0 0 0 0 0 0 0 0 . 1 0.0 9.3 shell 7.00 7.50 2525 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7 shell 7.50 8.00 2737 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5 shell 8.00 8.50 2966 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6 shell 8.50 9.00 3151 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 sums . . 23836 1160 10 55 114 139 172 183 161 103 . 223 . . 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 LEU 7 2 4 2 50.0 0.1 . 1 2 GLU 5 6 10 6 60.0 0.6 . 1 3 ALA 3 7 8 6 75.0 1.4 >sigma 1 4 ASP 4 7 8 4 50.0 0.1 . 1 5 VAL 5 9 8 5 62.5 0.7 . 1 6 THR 4 7 9 5 55.6 0.4 . 1 7 MET 6 3 7 3 42.9 -0.2 . 1 8 THR 4 5 8 4 50.0 0.1 . 1 9 GLY 3 5 14 4 28.6 -1.0 . 1 10 SER 4 4 10 4 40.0 -0.4 . 1 11 ASP 4 16 16 9 56.3 0.4 . 1 12 LEU 7 47 67 24 35.8 -0.6 . 1 13 VAL 5 58 55 36 65.5 0.9 . 1 14 SER 4 21 37 16 43.2 -0.2 . 1 15 CYS 4 23 27 12 44.4 -0.2 . 1 16 CYS 4 18 21 12 57.1 0.5 . 1 17 TYR 6 47 59 30 50.8 0.2 . 1 18 ARG 7 24 39 14 35.9 -0.6 . 1 19 SER 4 24 42 14 33.3 -0.7 . 1 20 LEU 7 28 35 15 42.9 -0.2 . 1 21 ALA 3 27 30 16 53.3 0.3 . 1 22 ALA 3 29 30 16 53.3 0.3 . 1 23 PRO 5 14 10 8 80.0 1.6 >sigma 1 24 ASP 4 13 12 7 58.3 0.5 . 1 25 LEU 7 28 44 13 29.5 -0.9 . 1 26 THR 4 19 17 11 64.7 0.9 . 1 27 LEU 7 21 26 9 34.6 -0.7 . 1 28 ARG 7 22 29 16 55.2 0.4 . 1 29 ASP 4 23 27 17 63.0 0.8 . 1 30 LEU 7 28 55 19 34.5 -0.7 . 1 31 LEU 7 20 41 16 39.0 -0.4 . 1 32 ASP 4 22 21 15 71.4 1.2 >sigma 1 33 ILE 6 32 51 24 47.1 -0.0 . 1 34 VAL 5 22 41 12 29.3 -0.9 . 1 35 GLU 5 13 18 8 44.4 -0.2 . 1 36 THR 4 17 15 12 80.0 1.6 >sigma 1 37 SER 4 15 19 10 52.6 0.2 . 1 38 GLN 7 17 25 10 40.0 -0.4 . 1 39 ALA 3 19 14 10 71.4 1.2 >sigma 1 40 HIS 6 21 17 11 64.7 0.9 . 1 41 ASN 6 16 35 11 31.4 -0.8 . 1 42 ALA 3 17 14 11 78.6 1.6 >sigma 1 43 ARG 7 27 19 15 78.9 1.6 >sigma 1 44 ALA 3 34 28 19 67.9 1.0 >sigma 1 45 GLN 7 22 18 11 61.1 0.7 . 1 46 LEU 7 32 59 17 28.8 -1.0 . 1 47 THR 4 25 35 14 40.0 -0.4 . 1 48 GLY 3 11 27 9 33.3 -0.7 . 1 49 ALA 3 19 28 13 46.4 -0.1 . 1 50 LEU 7 16 57 11 19.3 -1.4 >sigma 1 51 PHE 7 13 33 11 33.3 -0.7 . 1 52 TYR 6 25 39 18 46.2 -0.1 . 1 53 SER 4 9 10 5 50.0 0.1 . 1 54 GLN 7 11 10 7 70.0 1.1 >sigma 1 55 GLY 3 13 14 12 85.7 1.9 >sigma 1 56 VAL 5 15 20 8 40.0 -0.4 . 1 57 PHE 7 47 65 32 49.2 0.1 . 1 58 PHE 7 14 36 9 25.0 -1.1 >sigma 1 59 GLN 7 3 36 3 8.3 -2.0 >sigma 1 60 TRP 10 23 53 13 24.5 -1.2 >sigma 1 61 LEU 7 21 50 11 22.0 -1.3 >sigma 1 62 GLU 5 17 42 8 19.0 -1.4 >sigma 1 63 GLY 3 25 27 14 51.9 0.2 . 1 64 HIS 6 31 26 20 76.9 1.5 >sigma 1 65 PRO 5 30 38 21 55.3 0.4 . 1 66 ALA 3 17 19 10 52.6 0.2 . 1 67 ALA 3 40 25 20 80.0 1.6 >sigma 1 68 VAL 5 53 60 32 53.3 0.3 . 1 69 ALA 3 34 24 19 79.2 1.6 >sigma 1 70 GLU 5 20 18 13 72.2 1.2 >sigma 1 71 VAL 5 22 38 12 31.6 -0.8 . 1 72 MET 6 44 59 29 49.2 0.1 . 1 73 SER 4 14 17 9 52.9 0.3 . 1 74 HIS 6 8 14 4 28.6 -1.0 . 1 75 ILE 6 32 49 18 36.7 -0.6 . 1 76 GLN 7 36 40 24 60.0 0.6 . 1 77 ARG 7 16 9 4 44.4 -0.2 . 1 78 ASP 4 20 16 8 50.0 0.1 . 1 79 ARG 7 9 14 6 42.9 -0.2 . 1 80 ARG 7 7 34 6 17.6 -1.5 >sigma 1 81 HIS 6 38 52 25 48.1 0.0 . 1 82 SER 4 29 31 12 38.7 -0.5 . 1 83 ASN 6 27 20 16 80.0 1.6 >sigma 1 84 VAL 5 51 52 27 51.9 0.2 . 1 85 GLU 5 26 33 16 48.5 0.0 . 1 86 ILE 6 56 59 34 57.6 0.5 . 1 87 LEU 7 13 26 8 30.8 -0.9 . 1 88 ALA 3 23 19 14 73.7 1.3 >sigma 1 89 GLU 5 19 21 12 57.1 0.5 . 1 90 GLU 5 21 16 12 75.0 1.4 >sigma 1 91 SER 4 21 14 12 85.7 1.9 >sigma 1 92 ILE 6 49 75 32 42.7 -0.3 . 1 93 ALA 3 16 19 8 42.1 -0.3 . 1 94 LYS 7 28 81 22 27.2 -1.0 >sigma 1 95 ARG 7 12 12 8 66.7 1.0 . 1 96 ARG 7 10 31 6 19.4 -1.4 >sigma 1 97 PHE 7 26 39 18 46.2 -0.1 . 1 98 ALA 3 14 13 11 84.6 1.9 >sigma 1 99 GLY 3 14 17 11 64.7 0.9 . 1 100 TRP 10 13 49 8 16.3 -1.6 >sigma 1 101 HIS 6 10 19 5 26.3 -1.1 >sigma 1 102 MET 6 13 46 11 23.9 -1.2 >sigma 1 103 GLN 7 3 21 2 9.5 -1.9 >sigma 1 104 LEU 7 4 15 3 20.0 -1.4 >sigma 1 105 SER 4 1 7 1 14.3 -1.7 >sigma 1 106 CYS 4 0 8 0 0.0 -2.4 >sigma 1 107 SER 4 1 8 0 0.0 -2.4 >sigma 1 108 GLU 5 3 13 2 15.4 -1.6 >sigma 1 109 ALA 3 7 11 5 45.5 -0.1 . 1 110 ASP 4 9 10 7 70.0 1.1 >sigma 1 111 MET 6 11 12 6 50.0 0.1 . 1 112 ARG 7 12 33 8 24.2 -1.2 >sigma 1 113 SER 4 11 13 7 53.8 0.3 . 1 114 LEU 7 13 11 7 63.6 0.8 . 1 115 GLY 3 10 8 7 87.5 2.0 >sigma 1 116 LEU 7 9 22 7 31.8 -0.8 . 1 117 ALA 3 7 16 5 31.3 -0.8 . 1 118 GLU 5 4 7 3 42.9 -0.2 . 1 119 SER 4 4 8 3 37.5 -0.5 . 1 120 ARG 7 7 9 6 66.7 1.0 . 1 121 GLN 7 4 5 3 60.0 0.6 . stop_ save_
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