NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
623009 | 5isn | 25132 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5isn save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 21 _NOE_completeness_stats.Residue_count 168 _NOE_completeness_stats.Total_atom_count 2441 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 849 _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 31.3 _NOE_completeness_stats.Constraint_unexpanded_count 1556 _NOE_completeness_stats.Constraint_count 1556 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2003 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 314 _NOE_completeness_stats.Constraint_surplus_count 105 _NOE_completeness_stats.Constraint_observed_count 1137 _NOE_completeness_stats.Constraint_expected_count 1940 _NOE_completeness_stats.Constraint_matched_count 608 _NOE_completeness_stats.Constraint_unmatched_count 529 _NOE_completeness_stats.Constraint_exp_nonobs_count 1332 _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 559 662 296 44.7 0.7 . medium-range 356 483 186 38.5 0.3 . long-range 222 795 126 15.8 -1.0 >sigma 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 3 1 0 0 1 0 0 0 0 0 . 0 33.3 33.3 shell 2.00 2.50 177 97 2 17 34 17 9 6 0 2 . 10 54.8 54.4 shell 2.50 3.00 356 153 0 5 44 42 15 17 14 7 . 9 43.0 46.8 shell 3.00 3.50 490 156 0 0 16 41 32 17 14 7 . 29 31.8 39.7 shell 3.50 4.00 914 201 0 0 1 67 33 26 19 13 . 42 22.0 31.3 shell 4.00 4.50 1351 230 0 0 0 0 88 43 29 15 . 55 17.0 25.5 shell 4.50 5.00 2005 146 0 0 0 0 0 27 31 21 . 67 7.3 18.6 shell 5.00 5.50 2506 91 0 0 0 0 0 0 13 12 . 66 3.6 13.8 shell 5.50 6.00 2870 44 0 0 0 0 0 0 0 9 . 35 1.5 10.5 shell 6.00 6.50 3075 17 0 0 0 0 0 0 0 0 . 17 0.6 8.3 shell 6.50 7.00 3543 1 0 0 0 0 0 0 0 0 . 1 0.0 6.6 shell 7.00 7.50 3721 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4 shell 7.50 8.00 4245 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5 shell 8.00 8.50 4600 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 shell 8.50 9.00 4835 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3 sums . . 34692 1137 2 22 96 167 177 136 120 86 . 331 . . 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 3 ALA 3 2 8 0 0.0 -1.9 >sigma 1 4 PRO 5 0 12 0 0.0 -1.9 >sigma 1 5 SER 4 7 10 2 20.0 -0.7 . 1 6 TYR 6 12 28 5 17.9 -0.8 . 1 7 HIS 6 14 13 6 46.2 0.8 . 1 8 VAL 5 18 33 10 30.3 -0.1 . 1 9 VAL 5 14 13 7 53.8 1.2 >sigma 1 10 ARG 7 11 13 5 38.5 0.3 . 1 11 GLY 3 8 7 3 42.9 0.6 . 1 12 ASP 4 9 13 4 30.8 -0.1 . 1 13 ILE 6 13 40 9 22.5 -0.6 . 1 14 ALA 3 19 31 13 41.9 0.5 . 1 15 THR 4 10 16 6 37.5 0.3 . 1 16 ALA 3 12 27 7 25.9 -0.4 . 1 17 THR 4 7 14 2 14.3 -1.0 >sigma 1 18 GLU 5 21 21 11 52.4 1.1 >sigma 1 19 GLY 3 7 9 3 33.3 0.1 . 1 20 VAL 5 23 39 15 38.5 0.3 . 1 21 ILE 6 20 52 11 21.2 -0.7 . 1 22 ILE 6 17 57 7 12.3 -1.2 >sigma 1 23 ASN 6 17 33 7 21.2 -0.6 . 1 24 ALA 3 10 24 5 20.8 -0.7 . 1 25 ALA 3 14 30 9 30.0 -0.1 . 1 26 ASN 6 19 30 11 36.7 0.2 . 1 27 SER 4 15 16 11 68.8 2.1 >sigma 1 28 LYS 7 21 20 12 60.0 1.6 >sigma 1 29 GLY 3 8 20 4 20.0 -0.7 . 1 30 GLN 7 12 23 6 26.1 -0.4 . 1 31 PRO 5 0 34 0 0.0 -1.9 >sigma 1 32 GLY 3 3 13 0 0.0 -1.9 >sigma 1 33 GLY 3 0 6 0 0.0 -1.9 >sigma 1 34 GLY 3 0 7 0 0.0 -1.9 >sigma 1 35 VAL 5 3 28 3 10.7 -1.3 >sigma 1 36 CYS 4 6 23 4 17.4 -0.9 . 1 37 GLY 3 9 12 5 41.7 0.5 . 1 38 ALA 3 14 17 7 41.2 0.5 . 1 39 LEU 7 22 53 13 24.5 -0.5 . 1 40 TYR 6 6 29 3 10.3 -1.3 >sigma 1 41 LYS 7 19 18 7 38.9 0.4 . 1 42 LYS 7 22 28 11 39.3 0.4 . 1 43 PHE 7 24 48 15 31.3 -0.1 . 1 44 PRO 5 4 20 3 15.0 -1.0 >sigma 1 45 GLU 5 9 29 6 20.7 -0.7 . 1 46 SER 4 16 27 7 25.9 -0.4 . 1 47 PHE 7 12 22 7 31.8 -0.0 . 1 48 ASP 4 12 15 8 53.3 1.2 >sigma 1 49 LEU 7 17 21 7 33.3 0.1 . 1 50 GLN 7 10 8 2 25.0 -0.4 . 1 51 PRO 5 1 8 0 0.0 -1.9 >sigma 1 52 ILE 6 19 44 9 20.5 -0.7 . 1 53 GLU 5 16 18 6 33.3 0.1 . 1 54 VAL 5 18 21 7 33.3 0.1 . 1 55 GLY 3 13 15 6 40.0 0.4 . 1 56 LYS 7 17 23 8 34.8 0.1 . 1 57 ALA 3 17 24 10 41.7 0.5 . 1 58 ARG 7 9 22 5 22.7 -0.6 . 1 59 LEU 7 8 28 6 21.4 -0.6 . 1 60 VAL 5 15 37 9 24.3 -0.5 . 1 61 LYS 7 11 8 8 100.0 3.9 >sigma 1 62 GLY 3 10 15 3 20.0 -0.7 . 1 63 ALA 3 8 13 5 38.5 0.3 . 1 64 ALA 3 11 24 8 33.3 0.1 . 1 65 LYS 7 12 26 8 30.8 -0.1 . 1 66 HIS 6 12 16 9 56.3 1.4 >sigma 1 67 ILE 6 19 59 12 20.3 -0.7 . 1 68 ILE 6 21 62 13 21.0 -0.7 . 1 69 HIS 6 15 28 9 32.1 -0.0 . 1 70 ALA 3 25 26 10 38.5 0.3 . 1 71 VAL 5 28 42 19 45.2 0.7 . 1 72 GLY 3 6 14 3 21.4 -0.6 . 1 73 PRO 5 6 29 3 10.3 -1.3 >sigma 1 74 ASN 6 10 24 7 29.2 -0.2 . 1 75 PHE 7 10 25 4 16.0 -0.9 . 1 76 ASN 6 7 21 1 4.8 -1.6 >sigma 1 77 LYS 7 12 13 3 23.1 -0.5 . 1 78 VAL 5 24 29 10 34.5 0.1 . 1 79 SER 4 12 18 5 27.8 -0.3 . 1 80 GLU 5 17 19 8 42.1 0.6 . 1 81 VAL 5 25 25 14 56.0 1.4 >sigma 1 82 GLU 5 20 32 13 40.6 0.5 . 1 83 GLY 3 16 23 10 43.5 0.6 . 1 84 ASP 4 17 17 9 52.9 1.2 >sigma 1 85 LYS 7 23 20 9 45.0 0.7 . 1 86 GLN 7 25 34 13 38.2 0.3 . 1 87 LEU 7 26 38 11 28.9 -0.2 . 1 88 ALA 3 22 20 10 50.0 1.0 >sigma 1 89 GLU 5 18 25 12 48.0 0.9 . 1 90 ALA 3 28 24 16 66.7 2.0 >sigma 1 91 TYR 6 23 45 14 31.1 -0.1 . 1 92 GLU 5 20 23 13 56.5 1.4 >sigma 1 93 SER 4 20 25 10 40.0 0.4 . 1 94 ILE 6 24 53 11 20.8 -0.7 . 1 95 ALA 3 25 26 13 50.0 1.0 >sigma 1 96 LYS 7 28 20 12 60.0 1.6 >sigma 1 97 ILE 6 31 44 16 36.4 0.2 . 1 98 VAL 5 27 44 15 34.1 0.1 . 1 99 ASN 6 17 21 9 42.9 0.6 . 1 100 ASP 4 13 14 8 57.1 1.4 >sigma 1 101 ASN 6 17 22 11 50.0 1.0 >sigma 1 102 ASN 6 12 11 6 54.5 1.3 >sigma 1 103 TYR 6 22 42 12 28.6 -0.2 . 1 104 LYS 7 10 14 5 35.7 0.2 . 1 105 SER 4 9 21 6 28.6 -0.2 . 1 106 VAL 5 12 37 6 16.2 -0.9 . 1 107 ALA 3 19 31 11 35.5 0.2 . 1 108 ILE 6 14 46 7 15.2 -1.0 . 1 109 PRO 5 1 26 1 3.8 -1.6 >sigma 1 110 LEU 7 14 42 7 16.7 -0.9 . 1 111 LEU 7 16 26 7 26.9 -0.3 . 1 112 SER 4 11 15 7 46.7 0.8 . 1 113 THR 4 8 20 4 20.0 -0.7 . 1 114 GLY 3 0 8 0 0.0 -1.9 >sigma 1 115 ILE 6 4 13 2 15.4 -1.0 . 1 116 PHE 7 12 42 8 19.0 -0.8 . 1 117 SER 4 11 16 4 25.0 -0.4 . 1 118 GLY 3 5 14 3 21.4 -0.6 . 1 119 ASN 6 0 6 0 0.0 -1.9 >sigma 1 120 LYS 7 0 8 0 0.0 -1.9 >sigma 1 121 ASP 4 0 10 0 0.0 -1.9 >sigma 1 122 ARG 7 12 18 5 27.8 -0.3 . 1 123 LEU 7 22 43 12 27.9 -0.3 . 1 124 THR 4 19 23 9 39.1 0.4 . 1 125 GLN 7 14 22 9 40.9 0.5 . 1 126 SER 4 16 22 6 27.3 -0.3 . 1 127 LEU 7 26 46 17 37.0 0.3 . 1 128 ASN 6 24 20 15 75.0 2.5 >sigma 1 129 HIS 6 21 26 10 38.5 0.3 . 1 130 LEU 7 25 47 14 29.8 -0.2 . 1 131 LEU 7 21 33 13 39.4 0.4 . 1 132 THR 4 19 18 9 50.0 1.0 >sigma 1 133 ALA 3 24 25 12 48.0 0.9 . 1 134 LEU 7 22 42 11 26.2 -0.4 . 1 135 ASP 4 14 16 9 56.3 1.4 >sigma 1 136 THR 4 12 17 8 47.1 0.8 . 1 137 THR 4 13 22 7 31.8 -0.0 . 1 138 ASP 4 5 10 3 30.0 -0.1 . 1 139 ALA 3 6 15 5 33.3 0.1 . 1 140 ASP 4 11 15 6 40.0 0.4 . 1 141 VAL 5 17 42 7 16.7 -0.9 . 1 142 ALA 3 15 22 8 36.4 0.2 . 1 143 ILE 6 13 46 10 21.7 -0.6 . 1 144 TYR 6 10 23 5 21.7 -0.6 . 1 145 CYS 4 8 9 3 33.3 0.1 . 1 146 ARG 7 5 6 1 16.7 -0.9 . 1 147 ASP 4 3 14 2 14.3 -1.0 >sigma 1 148 LYS 7 8 27 5 18.5 -0.8 . 1 149 LYS 7 8 15 4 26.7 -0.3 . 1 150 TRP 10 17 28 8 28.6 -0.2 . 1 151 GLU 5 16 30 8 26.7 -0.3 . 1 152 MET 6 15 18 9 50.0 1.0 >sigma 1 153 THR 4 18 19 13 68.4 2.1 >sigma 1 154 LEU 7 20 46 14 30.4 -0.1 . 1 155 LYS 7 24 19 11 57.9 1.5 >sigma 1 156 GLU 5 18 18 11 61.1 1.7 >sigma 1 157 ALA 3 23 22 15 68.2 2.1 >sigma 1 158 VAL 5 27 35 15 42.9 0.6 . 1 159 ALA 3 16 20 11 55.0 1.3 >sigma 1 160 ARG 7 17 13 7 53.8 1.2 >sigma 1 161 ARG 7 19 17 7 41.2 0.5 . 1 162 GLU 5 9 7 4 57.1 1.4 >sigma stop_ save_
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