NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
538731 | 2ls8 | 18415 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ls8 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 156 _NOE_completeness_stats.Total_atom_count 2273 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 819 _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 47.6 _NOE_completeness_stats.Constraint_unexpanded_count 2171 _NOE_completeness_stats.Constraint_count 2219 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1994 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 82 _NOE_completeness_stats.Constraint_intraresidue_count 529 _NOE_completeness_stats.Constraint_surplus_count 89 _NOE_completeness_stats.Constraint_observed_count 1519 _NOE_completeness_stats.Constraint_expected_count 1926 _NOE_completeness_stats.Constraint_matched_count 916 _NOE_completeness_stats.Constraint_unmatched_count 603 _NOE_completeness_stats.Constraint_exp_nonobs_count 1010 _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 538 549 353 64.3 1.0 >sigma medium-range 312 364 163 44.8 -0.3 . long-range 669 1013 400 39.5 -0.7 . 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 20 14 0 0 3 4 3 2 0 1 . 1 70.0 70.0 shell 2.00 2.50 165 134 0 11 33 39 24 17 6 2 . 2 81.2 80.0 shell 2.50 3.00 314 194 0 0 15 42 54 32 28 16 . 7 61.8 68.5 shell 3.00 3.50 529 261 0 0 2 38 76 65 45 22 . 13 49.3 58.7 shell 3.50 4.00 898 313 0 0 1 15 55 78 77 56 . 31 34.9 47.6 shell 4.00 4.50 1350 289 0 0 0 1 15 59 97 61 . 56 21.4 36.8 shell 4.50 5.00 1836 177 0 0 0 0 1 23 55 47 . 51 9.6 27.0 shell 5.00 5.50 2252 90 0 0 0 0 1 2 19 35 . 33 4.0 20.0 shell 5.50 6.00 2749 29 0 0 0 0 0 0 0 10 . 19 1.1 14.8 shell 6.00 6.50 2978 8 0 0 0 0 0 0 0 1 . 7 0.3 11.5 shell 6.50 7.00 3508 10 0 0 0 0 0 0 1 2 . 7 0.3 9.2 shell 7.00 7.50 3663 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 shell 7.50 8.00 4038 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 shell 8.00 8.50 4383 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 shell 8.50 9.00 4861 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5 sums . . 33544 1519 0 11 54 139 229 278 328 253 . 227 . . 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 1 4 0 0.0 -2.6 >sigma 1 2 VAL 5 9 12 4 33.3 -0.9 . 1 3 CYS 4 12 15 8 53.3 0.2 . 1 4 PRO 5 6 16 6 37.5 -0.7 . 1 5 ILE 6 4 8 3 37.5 -0.7 . 1 6 ASP 4 6 13 6 46.2 -0.2 . 1 7 TRP 10 36 54 22 40.7 -0.5 . 1 8 ARG 7 17 30 11 36.7 -0.7 . 1 9 ALA 3 15 12 10 83.3 1.8 >sigma 1 10 PHE 7 26 38 18 47.4 -0.1 . 1 11 GLN 7 12 14 8 57.1 0.4 . 1 12 SER 4 6 8 5 62.5 0.7 . 1 13 ASN 6 16 26 9 34.6 -0.8 . 1 14 CYS 4 22 25 12 48.0 -0.1 . 1 15 TYR 6 48 55 31 56.4 0.3 . 1 16 PHE 7 36 34 17 50.0 0.0 . 1 17 PRO 5 24 34 19 55.9 0.3 . 1 18 LEU 7 30 44 15 34.1 -0.8 . 1 19 THR 4 26 22 15 68.2 1.0 . 1 20 ASP 4 14 9 8 88.9 2.1 >sigma 1 21 ASN 6 6 10 5 50.0 0.0 . 1 22 LYS 7 17 37 6 16.2 -1.8 >sigma 1 23 THR 4 29 32 19 59.4 0.5 . 1 24 TRP 10 29 68 22 32.4 -0.9 . 1 25 ALA 3 21 21 14 66.7 0.9 . 1 26 GLU 5 23 34 16 47.1 -0.1 . 1 27 SER 4 18 29 10 34.5 -0.8 . 1 28 GLU 5 22 22 12 54.5 0.2 . 1 29 ARG 7 19 17 10 58.8 0.5 . 1 30 ASN 6 13 16 6 37.5 -0.7 . 1 31 CYS 4 25 21 15 71.4 1.1 >sigma 1 32 SER 4 19 16 8 50.0 0.0 . 1 33 GLY 3 7 9 6 66.7 0.9 . 1 34 MET 6 33 29 21 72.4 1.2 >sigma 1 35 GLY 3 18 10 9 90.0 2.1 >sigma 1 36 ALA 3 39 35 25 71.4 1.1 >sigma 1 37 HIS 6 24 18 13 72.2 1.2 >sigma 1 38 LEU 7 34 43 22 51.2 0.1 . 1 39 MET 6 29 59 21 35.6 -0.8 . 1 40 THR 4 12 34 7 20.6 -1.5 >sigma 1 41 ILE 6 45 66 30 45.5 -0.2 . 1 42 SER 4 14 14 10 71.4 1.1 >sigma 1 43 THR 4 24 29 19 65.5 0.8 . 1 44 GLU 5 18 30 10 33.3 -0.9 . 1 45 ALA 3 23 21 14 66.7 0.9 . 1 46 GLU 5 29 38 21 55.3 0.3 . 1 47 GLN 7 35 49 24 49.0 -0.0 . 1 48 ASN 6 27 22 16 72.7 1.2 >sigma 1 49 PHE 7 17 32 15 46.9 -0.2 . 1 50 ILE 6 54 66 37 56.1 0.3 . 1 51 ILE 6 54 54 33 61.1 0.6 . 1 52 GLN 7 16 20 9 45.0 -0.3 . 1 53 PHE 7 32 37 21 56.8 0.4 . 1 54 LEU 7 46 65 36 55.4 0.3 . 1 55 ASP 4 17 16 11 68.8 1.0 . 1 56 ARG 7 23 28 19 67.9 0.9 . 1 57 ARG 7 14 17 8 47.1 -0.1 . 1 58 LEU 7 31 38 19 50.0 0.0 . 1 59 SER 4 38 29 25 86.2 1.9 >sigma 1 60 TYR 6 55 70 33 47.1 -0.1 . 1 61 PHE 7 21 59 12 20.3 -1.6 >sigma 1 62 LEU 7 27 65 18 27.7 -1.2 >sigma 1 63 GLY 3 13 30 10 33.3 -0.9 . 1 64 LEU 7 27 52 18 34.6 -0.8 . 1 65 ARG 7 17 24 8 33.3 -0.9 . 1 66 ASP 4 9 10 5 50.0 0.0 . 1 67 GLU 5 14 22 8 36.4 -0.7 . 1 68 ASN 6 14 16 9 56.3 0.3 . 1 69 ALA 3 9 12 6 50.0 0.0 . 1 70 LYS 7 10 28 6 21.4 -1.5 >sigma 1 71 GLY 3 3 8 2 25.0 -1.3 >sigma 1 72 GLN 7 11 10 6 60.0 0.5 . 1 73 TRP 10 25 31 11 35.5 -0.8 . 1 74 ARG 7 11 14 10 71.4 1.1 >sigma 1 75 TRP 10 39 69 26 37.7 -0.6 . 1 76 VAL 5 28 39 16 41.0 -0.5 . 1 77 ASP 4 12 21 7 33.3 -0.9 . 1 78 GLN 7 4 10 2 20.0 -1.6 >sigma 1 79 THR 4 27 21 13 61.9 0.6 . 1 80 PRO 5 15 11 6 54.5 0.2 . 1 81 PHE 7 19 34 13 38.2 -0.6 . 1 82 ASN 6 21 18 10 55.6 0.3 . 1 83 PRO 5 16 10 7 70.0 1.1 >sigma 1 84 ARG 7 10 11 8 72.7 1.2 >sigma 1 85 ARG 7 20 37 10 27.0 -1.2 >sigma 1 86 VAL 5 28 24 14 58.3 0.4 . 1 87 PHE 7 23 43 15 34.9 -0.8 . 1 88 TRP 10 26 28 11 39.3 -0.6 . 1 89 HIS 6 20 25 13 52.0 0.1 . 1 90 LYS 7 9 10 7 70.0 1.1 >sigma 1 91 ASN 6 9 8 7 87.5 2.0 >sigma 1 92 GLU 5 8 8 2 25.0 -1.3 >sigma 1 93 PRO 5 0 9 0 0.0 -2.6 >sigma 1 94 ASP 4 0 7 0 0.0 -2.6 >sigma 1 95 ASN 6 3 7 2 28.6 -1.1 >sigma 1 96 SER 4 11 10 4 40.0 -0.5 . 1 97 GLN 7 16 6 6 100.0 2.6 >sigma 1 98 GLY 3 12 10 6 60.0 0.5 . 1 99 GLU 5 6 14 4 28.6 -1.1 >sigma 1 100 ASN 6 6 18 3 16.7 -1.7 >sigma 1 101 CYS 4 13 23 8 34.8 -0.8 . 1 102 VAL 5 39 50 25 50.0 0.0 . 1 103 VAL 5 46 49 25 51.0 0.1 . 1 104 LEU 7 49 69 27 39.1 -0.6 . 1 105 VAL 5 54 43 30 69.8 1.0 >sigma 1 106 TYR 6 32 38 21 55.3 0.3 . 1 107 ASN 6 20 18 12 66.7 0.9 . 1 108 GLN 7 13 12 4 33.3 -0.9 . 1 109 ASP 4 14 9 8 88.9 2.1 >sigma 1 110 LYS 7 25 19 13 68.4 1.0 . 1 111 TRP 10 69 67 42 62.7 0.7 . 1 112 ALA 3 21 26 15 57.7 0.4 . 1 113 TRP 10 53 67 33 49.3 -0.0 . 1 114 ASN 6 25 24 11 45.8 -0.2 . 1 115 ASP 4 11 13 8 61.5 0.6 . 1 116 VAL 5 33 29 20 69.0 1.0 >sigma 1 117 PRO 5 19 22 10 45.5 -0.2 . 1 118 CYS 4 3 28 3 10.7 -2.1 >sigma 1 119 ASN 6 15 13 8 61.5 0.6 . 1 120 PHE 7 37 31 18 58.1 0.4 . 1 121 GLU 5 26 20 11 55.0 0.3 . 1 122 ALA 3 31 23 15 65.2 0.8 . 1 123 SER 4 17 26 12 46.2 -0.2 . 1 124 ARG 7 18 60 10 16.7 -1.7 >sigma 1 125 ILE 6 38 66 26 39.4 -0.6 . 1 126 CYS 4 22 23 14 60.9 0.6 . 1 127 LYS 7 26 52 14 26.9 -1.2 >sigma 1 128 ILE 6 48 44 28 63.6 0.7 . 1 129 PRO 5 25 18 16 88.9 2.1 >sigma 1 130 GLY 3 12 9 7 77.8 1.5 >sigma 1 131 THR 4 21 16 10 62.5 0.7 . 1 132 THR 4 17 16 5 31.3 -1.0 . 1 133 LEU 7 13 12 4 33.3 -0.9 . 1 134 ASN 6 19 14 8 57.1 0.4 . 1 135 ALA 3 14 23 10 43.5 -0.3 . 1 136 GLU 5 7 15 5 33.3 -0.9 . 1 137 ASN 6 13 13 8 61.5 0.6 . 1 138 LEU 7 16 26 10 38.5 -0.6 . 1 139 TYR 6 15 19 10 52.6 0.1 . 1 140 PHE 7 14 20 10 50.0 0.0 . 1 141 GLN 7 12 16 8 50.0 0.0 . 1 142 SER 4 9 8 5 62.5 0.7 . stop_ save_
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