NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
369577 | 1bci | 4188 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1bci save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 1 _NOE_completeness_stats.Residue_count 140 _NOE_completeness_stats.Total_atom_count 1967 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 677 _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 35.7 _NOE_completeness_stats.Constraint_unexpanded_count 1992 _NOE_completeness_stats.Constraint_count 1992 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2080 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 115 _NOE_completeness_stats.Constraint_intraresidue_count 557 _NOE_completeness_stats.Constraint_surplus_count 4 _NOE_completeness_stats.Constraint_observed_count 1316 _NOE_completeness_stats.Constraint_expected_count 2077 _NOE_completeness_stats.Constraint_matched_count 742 _NOE_completeness_stats.Constraint_unmatched_count 574 _NOE_completeness_stats.Constraint_exp_nonobs_count 1335 _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 441 537 287 53.4 1.0 >sigma medium-range 163 283 74 26.1 -0.6 . long-range 712 1257 381 30.3 -0.4 . 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 2.00 112 56 0 4 1 7 5 8 12 5 . 14 50.0 50.0 shell 2.00 2.50 275 170 0 38 9 45 10 10 12 8 . 38 61.8 58.4 shell 2.50 3.00 333 120 0 5 6 20 11 12 25 3 . 38 36.0 48.1 shell 3.00 3.50 525 180 0 0 4 32 13 14 45 5 . 67 34.3 42.2 shell 3.50 4.00 832 216 0 0 0 20 6 24 53 12 . 101 26.0 35.7 shell 4.00 4.50 1367 218 0 0 0 0 3 2 82 10 . 121 15.9 27.9 shell 4.50 5.00 1636 151 0 0 0 0 0 0 48 3 . 100 9.2 21.9 shell 5.00 5.50 2035 125 0 0 0 0 0 0 16 0 . 109 6.1 17.4 shell 5.50 6.00 2338 49 0 0 0 0 0 0 0 0 . 49 2.1 13.6 shell 6.00 6.50 2526 25 0 0 0 0 0 0 0 0 . 25 1.0 10.9 shell 6.50 7.00 2908 6 0 0 0 0 0 0 0 0 . 6 0.2 8.8 shell 7.00 7.50 3117 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3 shell 7.50 8.00 3392 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 shell 8.00 8.50 3678 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2 shell 8.50 9.00 3850 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5 sums . . 28924 1316 0 47 20 124 48 70 293 46 . 668 . . 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 16 TYR 6 11 20 7 35.0 -0.3 . 1 17 SER 4 16 12 7 58.3 1.3 >sigma 1 18 HIS 6 25 45 15 33.3 -0.4 . 1 19 LYS 7 25 34 13 38.2 -0.0 . 1 20 PHE 7 29 72 17 23.6 -1.0 >sigma 1 21 THR 4 32 26 17 65.4 1.8 >sigma 1 22 VAL 5 36 58 23 39.7 0.1 . 1 23 VAL 5 34 54 19 35.2 -0.2 . 1 24 VAL 5 38 58 16 27.6 -0.8 . 1 25 LEU 7 34 55 17 30.9 -0.5 . 1 26 ARG 7 26 58 17 29.3 -0.6 . 1 27 ALA 3 30 37 18 48.6 0.7 . 1 28 THR 4 27 30 16 53.3 1.0 . 1 29 LYS 7 32 31 17 54.8 1.1 >sigma 1 30 VAL 5 18 43 10 23.3 -1.1 >sigma 1 31 THR 4 15 15 7 46.7 0.5 . 1 32 LYS 7 16 65 11 16.9 -1.5 >sigma 1 33 GLY 3 10 13 6 46.2 0.5 . 1 34 ALA 3 10 12 8 66.7 1.9 >sigma 1 35 PHE 7 11 19 8 42.1 0.2 . 1 36 GLY 3 9 18 5 27.8 -0.7 . 1 37 ASP 4 12 18 9 50.0 0.8 . 1 38 MET 6 22 20 11 55.0 1.1 >sigma 1 39 LEU 7 20 20 8 40.0 0.1 . 1 40 ASP 4 6 18 5 27.8 -0.7 . 1 41 THR 4 17 26 12 46.2 0.5 . 1 42 PRO 5 14 45 11 24.4 -1.0 . 1 43 ASP 4 18 24 13 54.2 1.0 >sigma 1 44 PRO 5 18 51 8 15.7 -1.6 >sigma 1 45 TYR 6 28 56 13 23.2 -1.1 >sigma 1 46 VAL 5 44 54 26 48.1 0.6 . 1 47 GLU 5 19 35 14 40.0 0.1 . 1 48 LEU 7 31 63 17 27.0 -0.8 . 1 49 PHE 7 29 42 11 26.2 -0.9 . 1 50 ILE 6 39 63 21 33.3 -0.4 . 1 51 SER 4 13 23 10 43.5 0.3 . 1 52 THR 4 21 36 10 27.8 -0.7 . 1 53 THR 4 34 34 16 47.1 0.6 . 1 54 PRO 5 12 10 5 50.0 0.8 . 1 55 ASP 4 10 14 5 35.7 -0.2 . 1 56 SER 4 25 32 11 34.4 -0.3 . 1 57 ARG 7 20 42 8 19.0 -1.3 >sigma 1 58 LYS 7 14 42 9 21.4 -1.2 >sigma 1 59 ARG 7 14 36 9 25.0 -0.9 . 1 60 THR 4 25 33 14 42.4 0.2 . 1 61 ARG 7 6 13 3 23.1 -1.1 >sigma 1 62 HIS 6 13 40 7 17.5 -1.4 >sigma 1 63 PHE 7 12 13 7 53.8 1.0 >sigma 1 64 ASN 6 14 15 10 66.7 1.9 >sigma 1 65 ASN 6 16 21 13 61.9 1.6 >sigma 1 66 ASP 4 11 26 5 19.2 -1.3 >sigma 1 67 ILE 6 34 44 16 36.4 -0.2 . 1 68 ASN 6 20 20 11 55.0 1.1 >sigma 1 69 PRO 5 12 41 9 22.0 -1.1 >sigma 1 70 VAL 5 20 27 14 51.9 0.9 . 1 71 TRP 10 30 64 15 23.4 -1.0 >sigma 1 72 ASN 6 21 26 13 50.0 0.8 . 1 73 GLU 5 20 27 12 44.4 0.4 . 1 74 THR 4 19 19 13 68.4 2.0 >sigma 1 75 PHE 7 22 31 12 38.7 -0.0 . 1 76 GLU 5 22 19 12 63.2 1.7 >sigma 1 77 PHE 7 19 55 9 16.4 -1.5 >sigma 1 78 ILE 6 26 33 14 42.4 0.2 . 1 79 LEU 7 20 65 13 20.0 -1.3 >sigma 1 80 ASP 4 16 27 14 51.9 0.9 . 1 81 PRO 5 10 36 8 22.2 -1.1 >sigma 1 82 ASN 6 10 15 5 33.3 -0.4 . 1 83 GLN 7 15 16 7 43.8 0.3 . 1 84 GLU 5 8 17 5 29.4 -0.6 . 1 85 ASN 6 26 47 11 23.4 -1.0 >sigma 1 86 VAL 5 27 34 14 41.2 0.2 . 1 87 LEU 7 31 62 18 29.0 -0.7 . 1 88 GLU 5 26 31 12 38.7 -0.0 . 1 89 ILE 6 46 57 25 43.9 0.3 . 1 90 THR 4 33 29 17 58.6 1.3 >sigma 1 91 LEU 7 32 58 14 24.1 -1.0 . 1 92 MET 6 34 52 24 46.2 0.5 . 1 93 ASP 4 25 35 18 51.4 0.9 . 1 94 ALA 3 18 26 11 42.3 0.2 . 1 95 ASN 6 10 28 7 25.0 -0.9 . 1 96 TYR 6 3 18 0 0.0 -2.6 >sigma 1 97 VAL 5 7 24 2 8.3 -2.1 >sigma 1 98 MET 6 5 17 3 17.6 -1.4 >sigma 1 99 ASP 4 10 18 8 44.4 0.4 . 1 100 GLU 5 13 27 10 37.0 -0.1 . 1 101 THR 4 17 24 13 54.2 1.0 >sigma 1 102 LEU 7 37 48 22 45.8 0.5 . 1 103 GLY 3 17 22 10 45.5 0.5 . 1 104 THR 4 17 23 13 56.5 1.2 >sigma 1 105 ALA 3 21 25 15 60.0 1.4 >sigma 1 106 THR 4 17 22 12 54.5 1.1 >sigma 1 107 PHE 7 19 35 10 28.6 -0.7 . 1 108 THR 4 15 21 8 38.1 -0.0 . 1 109 VAL 5 39 55 25 45.5 0.5 . 1 110 SER 4 14 30 7 23.3 -1.1 >sigma 1 111 SER 4 8 8 6 75.0 2.5 >sigma 1 112 MET 6 26 42 15 35.7 -0.2 . 1 113 LYS 7 14 16 6 37.5 -0.1 . 1 114 VAL 5 22 47 15 31.9 -0.5 . 1 115 GLY 3 15 14 8 57.1 1.2 >sigma 1 116 GLU 5 10 13 8 61.5 1.5 >sigma 1 117 LYS 7 20 46 14 30.4 -0.6 . 1 118 LYS 7 25 45 14 31.1 -0.5 . 1 119 GLU 5 15 16 6 37.5 -0.1 . 1 120 VAL 5 28 32 10 31.3 -0.5 . 1 121 PRO 5 17 12 9 75.0 2.5 >sigma 1 122 PHE 7 21 35 9 25.7 -0.9 . 1 123 ILE 6 31 27 15 55.6 1.1 >sigma 1 124 PHE 7 16 47 11 23.4 -1.0 >sigma 1 125 ASN 6 7 19 4 21.1 -1.2 >sigma 1 126 GLN 7 22 24 13 54.2 1.0 >sigma 1 127 VAL 5 27 39 16 41.0 0.2 . 1 128 THR 4 35 45 18 40.0 0.1 . 1 129 GLU 5 21 25 12 48.0 0.6 . 1 130 MET 6 34 51 21 41.2 0.2 . 1 131 VAL 5 31 42 13 31.0 -0.5 . 1 132 LEU 7 43 63 16 25.4 -0.9 . 1 133 GLU 5 27 46 13 28.3 -0.7 . 1 134 MET 6 42 58 26 44.8 0.4 . 1 135 SER 4 27 26 15 57.7 1.3 >sigma 1 136 LEU 7 55 69 31 44.9 0.4 . 1 137 GLU 5 14 27 6 22.2 -1.1 >sigma 1 138 VAL 5 15 30 8 26.7 -0.8 . stop_ save_
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