NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
464667 | 2kjq | 16336 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kjq 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 2361 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 822 _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 50.3 _NOE_completeness_stats.Constraint_unexpanded_count 2094 _NOE_completeness_stats.Constraint_count 2094 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1856 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 478 _NOE_completeness_stats.Constraint_surplus_count 154 _NOE_completeness_stats.Constraint_observed_count 1462 _NOE_completeness_stats.Constraint_expected_count 1737 _NOE_completeness_stats.Constraint_matched_count 874 _NOE_completeness_stats.Constraint_unmatched_count 588 _NOE_completeness_stats.Constraint_exp_nonobs_count 863 _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 490 658 317 48.2 -1.0 . medium-range 368 385 201 52.2 0.7 . long-range 604 694 356 51.3 0.3 . 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 10 7 0 1 0 1 0 2 1 1 . 1 70.0 70.0 shell 2.00 2.50 167 117 0 14 31 15 15 10 6 10 . 16 70.1 70.1 shell 2.50 3.00 324 221 0 1 30 59 31 16 22 23 . 39 68.2 68.9 shell 3.00 3.50 449 217 0 0 5 41 33 22 29 18 . 69 48.3 59.2 shell 3.50 4.00 787 312 0 0 0 31 43 41 34 51 . 112 39.6 50.3 shell 4.00 4.50 1205 303 0 0 0 0 38 45 52 49 . 119 25.1 40.0 shell 4.50 5.00 1739 162 0 0 0 0 1 12 13 27 . 109 9.3 28.6 shell 5.00 5.50 2123 81 0 0 0 0 0 0 5 15 . 61 3.8 20.9 shell 5.50 6.00 2429 33 0 0 0 0 0 0 0 4 . 29 1.4 15.7 shell 6.00 6.50 2732 7 0 0 0 0 0 0 0 0 . 7 0.3 12.2 shell 6.50 7.00 3085 2 0 0 0 0 0 0 0 0 . 2 0.1 9.7 shell 7.00 7.50 3171 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0 shell 7.50 8.00 3698 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7 shell 8.00 8.50 3927 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 shell 8.50 9.00 4174 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 sums . . 30020 1462 0 16 66 147 161 148 162 198 . 564 . . 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 0 4 0 0.0 -1.6 >sigma 1 2 GLY 3 0 7 0 0.0 -1.6 >sigma 1 3 HIS 6 0 6 0 0.0 -1.6 >sigma 1 4 HIS 6 0 5 0 0.0 -1.6 >sigma 1 5 HIS 6 0 4 0 0.0 -1.6 >sigma 1 6 HIS 6 0 5 0 0.0 -1.6 >sigma 1 7 HIS 6 0 6 0 0.0 -1.6 >sigma 1 8 HIS 6 0 6 0 0.0 -1.6 >sigma 1 9 SER 4 0 7 0 0.0 -1.6 >sigma 1 10 HIS 6 0 7 0 0.0 -1.6 >sigma 1 11 MET 6 0 5 0 0.0 -1.6 >sigma 1 12 ASP 4 0 5 0 0.0 -1.6 >sigma 1 13 TYR 6 0 9 0 0.0 -1.6 >sigma 1 14 PRO 5 0 9 0 0.0 -1.6 >sigma 1 15 SER 4 0 5 0 0.0 -1.6 >sigma 1 16 PHE 7 0 6 0 0.0 -1.6 >sigma 1 17 ASP 4 0 7 0 0.0 -1.6 >sigma 1 18 LYS 7 0 11 0 0.0 -1.6 >sigma 1 19 PHE 7 6 17 3 17.6 -0.9 . 1 20 LEU 7 7 20 4 20.0 -0.8 . 1 21 GLY 3 1 8 1 12.5 -1.1 >sigma 1 22 THR 4 4 7 2 28.6 -0.5 . 1 23 GLU 5 9 13 6 46.2 0.2 . 1 24 ASN 6 19 14 9 64.3 0.8 . 1 25 ALA 3 22 16 9 56.3 0.5 . 1 26 GLU 5 14 14 10 71.4 1.1 >sigma 1 27 LEU 7 25 24 15 62.5 0.8 . 1 28 VAL 5 23 25 13 52.0 0.4 . 1 29 TYR 6 23 18 13 72.2 1.1 >sigma 1 30 VAL 5 33 31 21 67.7 1.0 . 1 31 LEU 7 14 22 10 45.5 0.1 . 1 32 ARG 7 0 12 0 0.0 -1.6 >sigma 1 33 HIS 6 0 9 0 0.0 -1.6 >sigma 1 34 LYS 7 0 11 0 0.0 -1.6 >sigma 1 35 HIS 6 4 14 3 21.4 -0.8 . 1 36 GLY 3 7 11 4 36.4 -0.2 . 1 37 GLN 7 17 26 9 34.6 -0.3 . 1 38 PHE 7 36 42 24 57.1 0.6 . 1 39 ILE 6 57 47 31 66.0 0.9 . 1 40 TYR 6 54 50 33 66.0 0.9 . 1 41 VAL 5 27 38 14 36.8 -0.2 . 1 42 TRP 10 12 26 5 19.2 -0.9 . 1 43 GLY 3 0 6 0 0.0 -1.6 >sigma 1 44 GLU 5 0 8 0 0.0 -1.6 >sigma 1 45 GLU 5 0 10 0 0.0 -1.6 >sigma 1 46 GLY 3 1 8 1 12.5 -1.1 >sigma 1 47 ALA 3 2 6 2 33.3 -0.3 . 1 48 GLY 3 2 6 2 33.3 -0.3 . 1 49 LYS 7 1 8 1 12.5 -1.1 >sigma 1 50 SER 4 4 16 4 25.0 -0.6 . 1 51 HIS 6 2 10 2 20.0 -0.8 . 1 52 LEU 7 10 20 8 40.0 -0.1 . 1 53 LEU 7 42 57 27 47.4 0.2 . 1 54 GLN 7 12 19 8 42.1 0.0 . 1 55 ALA 3 10 22 8 36.4 -0.2 . 1 56 TRP 10 37 61 28 45.9 0.1 . 1 57 VAL 5 51 51 37 72.5 1.1 >sigma 1 58 ALA 3 27 25 16 64.0 0.8 . 1 59 GLN 7 12 17 9 52.9 0.4 . 1 60 ALA 3 42 27 19 70.4 1.1 >sigma 1 61 LEU 7 38 34 21 61.8 0.7 . 1 62 GLU 5 18 14 8 57.1 0.6 . 1 63 ALA 3 18 18 12 66.7 0.9 . 1 64 GLY 3 10 8 5 62.5 0.8 . 1 65 LYS 7 25 27 17 63.0 0.8 . 1 66 ASN 6 44 28 27 96.4 2.0 >sigma 1 67 ALA 3 39 30 25 83.3 1.5 >sigma 1 68 ALA 3 28 25 16 64.0 0.8 . 1 69 TYR 6 39 26 18 69.2 1.0 >sigma 1 70 ILE 6 61 39 26 66.7 0.9 . 1 71 ASP 4 19 19 9 47.4 0.2 . 1 72 ALA 3 24 28 16 57.1 0.6 . 1 73 ALA 3 26 24 15 62.5 0.8 . 1 74 SER 4 13 13 9 69.2 1.0 >sigma 1 75 MET 6 33 24 17 70.8 1.1 >sigma 1 76 PRO 5 14 11 8 72.7 1.1 >sigma 1 77 LEU 7 38 60 24 40.0 -0.1 . 1 78 THR 4 22 20 12 60.0 0.7 . 1 79 ASP 4 27 17 15 88.2 1.7 >sigma 1 80 ALA 3 14 17 9 52.9 0.4 . 1 81 ALA 3 29 32 17 53.1 0.4 . 1 82 PHE 7 49 43 30 69.8 1.0 >sigma 1 83 GLU 5 21 19 15 78.9 1.4 >sigma 1 84 ALA 3 34 29 24 82.8 1.5 >sigma 1 85 GLU 5 30 31 22 71.0 1.1 >sigma 1 86 TYR 6 54 59 42 71.2 1.1 >sigma 1 87 LEU 7 41 54 27 50.0 0.3 . 1 88 ALA 3 42 37 29 78.4 1.4 >sigma 1 89 VAL 5 29 49 19 38.8 -0.1 . 1 90 ASP 4 16 22 8 36.4 -0.2 . 1 91 GLN 7 25 26 13 50.0 0.3 . 1 92 VAL 5 23 41 14 34.1 -0.3 . 1 93 GLU 5 12 24 11 45.8 0.1 . 1 94 LYS 7 13 30 10 33.3 -0.3 . 1 95 LEU 7 33 53 20 37.7 -0.2 . 1 96 GLY 3 10 10 7 70.0 1.0 >sigma 1 97 ASN 6 3 13 2 15.4 -1.0 >sigma 1 98 GLU 5 9 12 7 58.3 0.6 . 1 99 GLU 5 29 39 19 48.7 0.2 . 1 100 GLN 7 18 36 10 27.8 -0.5 . 1 101 ALA 3 21 16 9 56.3 0.5 . 1 102 LEU 7 51 49 27 55.1 0.5 . 1 103 LEU 7 47 67 30 44.8 0.1 . 1 104 PHE 7 36 38 24 63.2 0.8 . 1 105 SER 4 25 26 16 61.5 0.7 . 1 106 ILE 6 70 57 36 63.2 0.8 . 1 107 PHE 7 49 45 30 66.7 0.9 . 1 108 ASN 6 25 17 12 70.6 1.1 >sigma 1 109 ARG 7 33 32 21 65.6 0.9 . 1 110 PHE 7 33 51 19 37.3 -0.2 . 1 111 ARG 7 18 15 9 60.0 0.7 . 1 112 ASN 6 23 16 10 62.5 0.8 . 1 113 SER 4 11 13 5 38.5 -0.1 . 1 114 GLY 3 11 11 5 45.5 0.1 . 1 115 LYS 7 20 18 7 38.9 -0.1 . 1 116 GLY 3 14 22 10 45.5 0.1 . 1 117 PHE 7 30 41 22 53.7 0.4 . 1 118 LEU 7 52 59 35 59.3 0.6 . 1 119 LEU 7 50 53 34 64.2 0.8 . 1 120 LEU 7 42 49 29 59.2 0.6 . 1 121 GLY 3 13 13 6 46.2 0.2 . 1 122 SER 4 5 13 1 7.7 -1.3 >sigma 1 123 GLU 5 0 9 0 0.0 -1.6 >sigma 1 124 TYR 6 0 19 0 0.0 -1.6 >sigma 1 125 THR 4 28 21 8 38.1 -0.1 . 1 126 PRO 5 23 32 14 43.8 0.1 . 1 127 GLN 7 13 17 7 41.2 -0.0 . 1 128 GLN 7 10 12 3 25.0 -0.6 . 1 129 LEU 7 25 38 15 39.5 -0.1 . 1 130 VAL 5 14 10 8 80.0 1.4 >sigma 1 131 ILE 6 31 49 18 36.7 -0.2 . 1 132 ARG 7 11 18 8 44.4 0.1 . 1 133 GLU 5 10 13 8 61.5 0.7 . 1 134 ASP 4 9 15 7 46.7 0.2 . 1 135 LEU 7 32 55 23 41.8 -0.0 . 1 136 ARG 7 27 35 17 48.6 0.2 . 1 137 THR 4 22 18 12 66.7 0.9 . 1 138 ARG 7 28 36 17 47.2 0.2 . 1 139 MET 6 35 44 21 47.7 0.2 . 1 140 ALA 3 20 13 11 84.6 1.6 >sigma 1 141 TYR 6 20 18 10 55.6 0.5 . 1 142 CYS 4 16 15 8 53.3 0.4 . 1 143 LEU 7 45 32 25 78.1 1.4 >sigma 1 144 VAL 5 40 24 21 87.5 1.7 >sigma 1 145 TYR 6 40 26 21 80.8 1.4 >sigma 1 146 GLU 5 6 10 3 30.0 -0.5 . 1 147 VAL 5 1 10 0 0.0 -1.6 >sigma 1 148 LYS 7 0 11 0 0.0 -1.6 >sigma 1 149 PRO 5 0 6 0 0.0 -1.6 >sigma stop_ save_
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