NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
526455 | 2l8a | 17399 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l8a save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 149 _NOE_completeness_stats.Total_atom_count 2319 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 823 _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 36.8 _NOE_completeness_stats.Constraint_unexpanded_count 1677 _NOE_completeness_stats.Constraint_count 1677 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1722 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 38 _NOE_completeness_stats.Constraint_intraresidue_count 385 _NOE_completeness_stats.Constraint_surplus_count 73 _NOE_completeness_stats.Constraint_observed_count 1181 _NOE_completeness_stats.Constraint_expected_count 1677 _NOE_completeness_stats.Constraint_matched_count 617 _NOE_completeness_stats.Constraint_unmatched_count 564 _NOE_completeness_stats.Constraint_exp_nonobs_count 1060 _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 573 577 307 53.2 1.0 . medium-range 95 186 34 18.3 -0.8 . long-range 513 914 276 30.2 -0.2 . 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 18 11 5 3 1 1 0 1 0 0 . 0 61.1 61.1 shell 2.00 2.50 241 172 77 55 13 18 9 0 0 0 . 0 71.4 70.7 shell 2.50 3.00 257 133 4 61 29 13 17 4 4 1 . 0 51.8 61.2 shell 3.00 3.50 434 142 0 6 35 52 23 19 5 2 . 0 32.7 48.2 shell 3.50 4.00 727 159 0 0 5 56 61 16 18 3 . 0 21.9 36.8 shell 4.00 4.50 1368 277 0 0 0 13 89 124 42 9 . 0 20.2 29.4 shell 4.50 5.00 1758 169 0 0 0 0 9 78 69 13 . 0 9.6 22.1 shell 5.00 5.50 2033 98 0 0 0 0 2 12 68 16 . 0 4.8 17.0 shell 5.50 6.00 2522 19 0 0 0 0 0 2 12 5 . 0 0.8 12.6 shell 6.00 6.50 2866 1 0 0 0 0 0 0 1 0 . 0 0.0 9.7 shell 6.50 7.00 3192 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7 shell 7.00 7.50 3616 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 shell 7.50 8.00 3905 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1 shell 8.00 8.50 4141 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 shell 8.50 9.00 4469 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7 sums . . 31547 1181 86 125 83 153 210 256 219 49 . 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 1 MET 6 2 4 2 50.0 0.7 . 1 2 ALA 3 8 16 5 31.3 -0.5 . 1 3 SER 4 16 16 8 50.0 0.7 . 1 4 ILE 6 30 43 15 34.9 -0.3 . 1 5 SER 4 23 23 12 52.2 0.9 . 1 6 VAL 5 25 47 13 27.7 -0.8 . 1 7 GLN 7 20 31 13 41.9 0.2 . 1 8 TYR 6 16 44 8 18.2 -1.4 >sigma 1 9 ARG 7 18 19 7 36.8 -0.1 . 1 10 ALA 3 9 19 7 36.8 -0.1 . 1 11 GLY 3 10 9 4 44.4 0.4 . 1 12 ASP 4 10 14 3 21.4 -1.2 >sigma 1 13 GLY 3 0 13 0 0.0 -2.6 >sigma 1 14 SER 4 4 9 2 22.2 -1.1 >sigma 1 15 MET 6 13 24 7 29.2 -0.7 . 1 16 ASN 6 14 25 4 16.0 -1.5 >sigma 1 17 SER 4 11 13 3 23.1 -1.1 >sigma 1 18 ASN 6 12 12 3 25.0 -0.9 . 1 19 GLN 7 12 11 4 36.4 -0.2 . 1 20 ILE 6 25 34 15 44.1 0.3 . 1 21 ARG 7 29 33 13 39.4 0.0 . 1 22 PRO 5 18 27 7 25.9 -0.9 . 1 23 GLN 7 23 31 13 41.9 0.2 . 1 24 LEU 7 28 48 15 31.3 -0.5 . 1 25 GLN 7 27 35 17 48.6 0.6 . 1 26 ILE 6 25 46 16 34.8 -0.3 . 1 27 LYS 7 32 42 13 31.0 -0.5 . 1 28 ASN 6 28 30 15 50.0 0.7 . 1 29 ASN 6 22 15 13 86.7 3.2 >sigma 1 30 GLY 3 13 15 9 60.0 1.4 >sigma 1 31 ASN 6 9 16 6 37.5 -0.1 . 1 32 THR 4 7 8 5 62.5 1.6 >sigma 1 33 THR 4 11 17 6 35.3 -0.2 . 1 34 VAL 5 19 27 12 44.4 0.4 . 1 35 ASP 4 16 18 8 44.4 0.4 . 1 36 LEU 7 33 54 21 38.9 -0.0 . 1 37 LYS 7 34 27 13 48.1 0.6 . 1 38 ASP 4 20 18 9 50.0 0.7 . 1 39 VAL 5 34 40 15 37.5 -0.1 . 1 40 THR 4 24 25 11 44.0 0.3 . 1 41 ALA 3 18 29 12 41.4 0.2 . 1 42 ARG 7 23 29 9 31.0 -0.5 . 1 43 TYR 6 14 22 6 27.3 -0.8 . 1 44 TRP 10 12 18 9 50.0 0.7 . 1 45 TYR 6 20 21 11 52.4 0.9 . 1 46 LYS 7 22 29 13 44.8 0.4 . 1 47 ALA 3 14 15 8 53.3 1.0 . 1 48 LYS 7 7 16 5 31.3 -0.5 . 1 49 ASN 6 12 17 7 41.2 0.1 . 1 50 LYS 7 8 14 4 28.6 -0.7 . 1 51 GLY 3 12 13 6 46.2 0.5 . 1 52 GLN 7 10 22 5 22.7 -1.1 >sigma 1 53 ASN 6 9 16 6 37.5 -0.1 . 1 54 PHE 7 15 29 10 34.5 -0.3 . 1 55 ASP 4 11 18 7 38.9 -0.0 . 1 56 CYS 4 18 14 11 78.6 2.6 >sigma 1 57 ASP 4 24 23 13 56.5 1.2 >sigma 1 58 TYR 6 15 24 7 29.2 -0.7 . 1 59 ALA 3 13 20 7 35.0 -0.3 . 1 60 GLN 7 13 13 5 38.5 -0.0 . 1 61 ILE 6 18 50 11 22.0 -1.1 >sigma 1 62 GLY 3 7 12 4 33.3 -0.4 . 1 63 CYS 4 0 9 0 0.0 -2.6 >sigma 1 64 GLY 3 6 10 2 20.0 -1.3 >sigma 1 65 ASN 6 12 11 7 63.6 1.6 >sigma 1 66 VAL 5 33 37 23 62.2 1.5 >sigma 1 67 THR 4 16 21 8 38.1 -0.1 . 1 68 HIS 6 10 21 6 28.6 -0.7 . 1 69 LYS 7 15 16 6 37.5 -0.1 . 1 70 PHE 7 21 34 11 32.4 -0.4 . 1 71 VAL 5 18 19 8 42.1 0.2 . 1 72 THR 4 12 17 8 47.1 0.5 . 1 73 LEU 7 16 29 10 34.5 -0.3 . 1 74 HIS 6 7 10 4 40.0 0.1 . 1 75 LYS 7 8 20 5 25.0 -0.9 . 1 76 PRO 5 7 8 3 37.5 -0.1 . 1 77 LYS 7 8 11 5 45.5 0.4 . 1 78 GLN 7 6 15 5 33.3 -0.4 . 1 79 GLY 3 6 15 4 26.7 -0.8 . 1 80 ALA 3 24 25 16 64.0 1.7 >sigma 1 81 ASP 4 21 17 10 58.8 1.3 >sigma 1 82 THR 4 20 27 12 44.4 0.4 . 1 83 TYR 6 14 31 9 29.0 -0.7 . 1 84 LEU 7 16 27 11 40.7 0.1 . 1 85 GLU 5 19 28 10 35.7 -0.2 . 1 86 LEU 7 21 39 13 33.3 -0.4 . 1 87 GLY 3 17 23 10 43.5 0.3 . 1 88 PHE 7 34 46 19 41.3 0.2 . 1 89 LYS 7 32 30 16 53.3 1.0 . 1 90 ASN 6 29 29 12 41.4 0.2 . 1 91 GLY 3 13 23 8 34.8 -0.3 . 1 92 THR 4 16 24 10 41.7 0.2 . 1 93 LEU 7 9 11 7 63.6 1.6 >sigma 1 94 ALA 3 7 10 4 40.0 0.1 . 1 95 PRO 5 5 15 3 20.0 -1.3 >sigma 1 96 GLY 3 4 7 4 57.1 1.2 >sigma 1 97 ALA 3 6 12 5 41.7 0.2 . 1 98 SER 4 10 19 8 42.1 0.2 . 1 99 THR 4 15 20 9 45.0 0.4 . 1 100 GLY 3 15 13 8 61.5 1.5 >sigma 1 101 ASN 6 17 23 10 43.5 0.3 . 1 102 ILE 6 27 51 14 27.5 -0.8 . 1 103 GLN 7 30 34 14 41.2 0.1 . 1 104 LEU 7 38 46 20 43.5 0.3 . 1 105 ARG 7 28 36 14 38.9 -0.0 . 1 106 LEU 7 38 45 19 42.2 0.2 . 1 107 HIS 6 17 10 8 80.0 2.7 >sigma 1 108 ASN 6 17 20 8 40.0 0.1 . 1 109 ASP 4 15 17 6 35.3 -0.2 . 1 110 ASP 4 7 4 3 75.0 2.4 >sigma 1 111 TRP 10 7 11 4 36.4 -0.2 . 1 112 SER 4 10 15 5 33.3 -0.4 . 1 113 ASN 6 8 6 3 50.0 0.7 . 1 114 TYR 6 8 8 4 50.0 0.7 . 1 115 ALA 3 10 21 6 28.6 -0.7 . 1 116 GLN 7 16 26 6 23.1 -1.1 >sigma 1 117 SER 4 17 21 10 47.6 0.6 . 1 118 GLY 3 10 12 7 58.3 1.3 >sigma 1 119 ASP 4 13 15 5 33.3 -0.4 . 1 120 TYR 6 11 31 5 16.1 -1.5 >sigma 1 121 SER 4 15 19 7 36.8 -0.1 . 1 122 PHE 7 16 12 5 41.7 0.2 . 1 123 PHE 7 10 27 5 18.5 -1.4 >sigma 1 124 LYS 7 14 8 6 75.0 2.4 >sigma 1 125 SER 4 9 19 2 10.5 -1.9 >sigma 1 126 ASN 6 4 13 2 15.4 -1.6 >sigma 1 127 THR 4 7 7 5 71.4 2.2 >sigma 1 128 PHE 7 9 15 5 33.3 -0.4 . 1 129 LYS 7 12 23 7 30.4 -0.6 . 1 130 THR 4 5 18 2 11.1 -1.9 >sigma 1 131 THR 4 13 24 7 29.2 -0.7 . 1 132 LYS 7 22 27 9 33.3 -0.4 . 1 133 LYS 7 17 47 7 14.9 -1.6 >sigma 1 134 ILE 6 14 39 6 15.4 -1.6 >sigma 1 135 THR 4 21 26 9 34.6 -0.3 . 1 136 LEU 7 29 51 15 29.4 -0.6 . 1 137 TYR 6 28 27 12 44.4 0.4 . 1 138 ASP 4 17 23 7 30.4 -0.6 . 1 139 GLN 7 12 16 7 43.8 0.3 . 1 140 GLY 3 13 8 5 62.5 1.6 >sigma 1 141 LYS 7 16 15 7 46.7 0.5 . 1 142 LEU 7 28 29 14 48.3 0.6 . 1 143 ILE 6 20 32 8 25.0 -0.9 . 1 144 TRP 10 21 48 11 22.9 -1.1 >sigma 1 145 GLY 3 17 21 8 38.1 -0.1 . 1 146 THR 4 22 20 9 45.0 0.4 . 1 147 GLU 5 4 14 3 21.4 -1.2 >sigma 1 148 PRO 5 7 30 4 13.3 -1.7 >sigma 1 149 ASN 6 3 3 2 66.7 1.8 >sigma stop_ save_
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