NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
383558 | 1jzu | 4664 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jzu save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 157 _NOE_completeness_stats.Total_atom_count 2528 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 865 _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 28.2 _NOE_completeness_stats.Constraint_unexpanded_count 1581 _NOE_completeness_stats.Constraint_count 1831 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1655 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 158 _NOE_completeness_stats.Constraint_intraresidue_count 540 _NOE_completeness_stats.Constraint_surplus_count 60 _NOE_completeness_stats.Constraint_observed_count 1073 _NOE_completeness_stats.Constraint_expected_count 1615 _NOE_completeness_stats.Constraint_matched_count 455 _NOE_completeness_stats.Constraint_unmatched_count 618 _NOE_completeness_stats.Constraint_exp_nonobs_count 1160 _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 441 634 277 43.7 1.0 . medium-range 205 183 45 24.6 -0.2 . long-range 427 798 133 16.7 -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 22 9 0 2 3 2 1 0 0 0 . 1 40.9 40.9 shell 2.00 2.50 178 108 2 34 42 14 9 3 4 0 . 0 60.7 58.5 shell 2.50 3.00 231 98 1 8 30 14 16 14 5 1 . 9 42.4 49.9 shell 3.00 3.50 425 109 0 2 12 10 25 14 19 6 . 21 25.6 37.9 shell 3.50 4.00 759 131 0 2 7 5 24 15 18 16 . 44 17.3 28.2 shell 4.00 4.50 1341 145 0 1 0 1 16 15 33 14 . 65 10.8 20.3 shell 4.50 5.00 1822 115 0 0 1 2 11 7 15 10 . 69 6.3 15.0 shell 5.00 5.50 2394 100 0 0 0 1 5 7 8 7 . 72 4.2 11.4 shell 5.50 6.00 2872 79 0 0 0 0 3 5 5 7 . 59 2.8 8.9 shell 6.00 6.50 3196 60 0 0 0 0 3 2 4 4 . 47 1.9 7.2 shell 6.50 7.00 3523 40 0 0 0 1 0 1 3 3 . 32 1.1 5.9 shell 7.00 7.50 3757 15 0 0 0 0 0 0 0 2 . 13 0.4 4.9 shell 7.50 8.00 4132 20 0 0 0 1 1 1 1 4 . 12 0.5 4.2 shell 8.00 8.50 4379 8 0 0 0 0 0 0 0 3 . 5 0.2 3.6 shell 8.50 9.00 4681 8 0 0 0 0 1 0 0 0 . 7 0.2 3.1 sums . . 33712 1045 3 49 95 51 115 84 115 77 . 456 . . 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 -1.5 >sigma 1 2 THR 4 0 8 0 0.0 -1.5 >sigma 1 3 VAL 5 0 9 0 0.0 -1.5 >sigma 1 4 PRO 5 3 8 1 12.5 -0.9 . 1 5 ASP 4 5 10 2 20.0 -0.6 . 1 6 ARG 7 2 10 1 10.0 -1.0 >sigma 1 7 SER 4 3 14 1 7.1 -1.1 >sigma 1 8 GLU 5 15 24 8 33.3 0.0 . 1 9 ILE 6 45 46 20 43.5 0.5 . 1 10 ALA 3 21 20 9 45.0 0.6 . 1 11 GLY 3 12 7 6 85.7 2.4 >sigma 1 12 LYS 7 7 11 4 36.4 0.2 . 1 13 TRP 10 30 60 11 18.3 -0.6 . 1 14 TYR 6 18 19 5 26.3 -0.3 . 1 15 VAL 5 21 42 9 21.4 -0.5 . 1 16 VAL 5 30 29 4 13.8 -0.8 . 1 17 ALA 3 22 31 8 25.8 -0.3 . 1 18 LEU 7 9 35 6 17.1 -0.7 . 1 19 ALA 3 21 32 11 34.4 0.1 . 1 20 SER 4 10 23 4 17.4 -0.7 . 1 21 ASN 6 10 10 0 0.0 -1.5 >sigma 1 22 THR 4 13 17 4 23.5 -0.4 . 1 23 GLU 5 5 9 3 33.3 0.0 . 1 24 PHE 7 2 10 1 10.0 -1.0 >sigma 1 25 PHE 7 0 13 0 0.0 -1.5 >sigma 1 26 LEU 7 0 10 0 0.0 -1.5 >sigma 1 27 ARG 7 1 13 0 0.0 -1.5 >sigma 1 28 GLU 5 1 13 1 7.7 -1.1 >sigma 1 29 LYS 7 2 11 2 18.2 -0.6 . 1 30 ASP 4 3 13 3 23.1 -0.4 . 1 31 LYS 7 7 11 4 36.4 0.2 . 1 32 MET 6 3 8 3 37.5 0.2 . 1 33 LYS 7 4 22 2 9.1 -1.1 >sigma 1 34 MET 6 1 23 1 4.3 -1.3 >sigma 1 35 ALA 3 11 25 7 28.0 -0.2 . 1 36 MET 6 17 26 8 30.8 -0.1 . 1 37 ALA 3 24 31 12 38.7 0.3 . 1 38 ARG 7 11 13 5 38.5 0.3 . 1 39 ILE 6 35 54 21 38.9 0.3 . 1 40 SER 4 17 21 7 33.3 0.0 . 1 41 PHE 7 8 24 5 20.8 -0.5 . 1 42 LEU 7 7 19 3 15.8 -0.8 . 1 43 GLY 3 10 8 5 62.5 1.4 >sigma 1 44 GLU 5 12 10 7 70.0 1.7 >sigma 1 45 ASP 4 9 7 6 85.7 2.4 >sigma 1 46 GLU 5 18 20 7 35.0 0.1 . 1 47 LEU 7 7 28 4 14.3 -0.8 . 1 48 LYS 7 28 55 11 20.0 -0.6 . 1 49 VAL 5 50 46 17 37.0 0.2 . 1 50 SER 4 15 15 5 33.3 0.0 . 1 51 TYR 6 24 39 11 28.2 -0.2 . 1 52 ALA 3 14 22 6 27.3 -0.2 . 1 53 VAL 5 14 40 7 17.5 -0.7 . 1 54 PRO 5 1 33 1 3.0 -1.3 >sigma 1 55 LYS 7 0 15 0 0.0 -1.5 >sigma 1 56 PRO 5 0 11 0 0.0 -1.5 >sigma 1 57 ASN 6 3 6 2 33.3 0.0 . 1 58 GLY 3 3 5 2 40.0 0.3 . 1 59 CYS 4 0 7 0 0.0 -1.5 >sigma 1 60 ARG 7 0 11 0 0.0 -1.5 >sigma 1 61 LYS 7 3 19 2 10.5 -1.0 . 1 62 TRP 10 4 14 3 21.4 -0.5 . 1 63 GLU 5 12 15 6 40.0 0.3 . 1 64 THR 4 10 14 6 42.9 0.5 . 1 65 THR 4 24 22 14 63.6 1.4 >sigma 1 66 PHE 7 9 22 4 18.2 -0.6 . 1 67 LYS 7 21 32 10 31.3 -0.1 . 1 68 LYS 7 6 34 3 8.8 -1.1 >sigma 1 69 THR 4 8 13 4 30.8 -0.1 . 1 70 SER 4 11 13 7 53.8 1.0 . 1 71 ASP 4 9 8 5 62.5 1.4 >sigma 1 72 ASP 4 7 6 5 83.3 2.3 >sigma 1 73 GLY 3 6 6 6 100.0 3.0 >sigma 1 74 GLU 5 8 9 4 44.4 0.5 . 1 75 VAL 5 22 23 5 21.7 -0.5 . 1 76 TYR 6 12 21 5 23.8 -0.4 . 1 77 TYR 6 9 25 3 12.0 -0.9 . 1 78 SER 4 6 11 3 27.3 -0.2 . 1 79 GLU 5 14 23 2 8.7 -1.1 >sigma 1 80 GLU 5 13 11 5 45.5 0.6 . 1 81 ALA 3 12 13 8 61.5 1.3 >sigma 1 82 LYS 7 8 11 6 54.5 1.0 . 1 83 LYS 7 5 15 3 20.0 -0.6 . 1 84 LYS 7 1 11 1 9.1 -1.1 >sigma 1 85 VAL 5 1 35 1 2.9 -1.3 >sigma 1 86 GLU 5 1 23 1 4.3 -1.3 >sigma 1 87 VAL 5 32 48 11 22.9 -0.4 . 1 88 LEU 7 20 27 4 14.8 -0.8 . 1 89 ASP 4 20 22 5 22.7 -0.4 . 1 90 THR 4 24 26 13 50.0 0.8 . 1 91 ASP 4 11 17 5 29.4 -0.1 . 1 92 TYR 6 25 26 13 50.0 0.8 . 1 93 LYS 7 15 13 6 46.2 0.6 . 1 94 SER 4 9 17 5 29.4 -0.1 . 1 95 TYR 6 29 44 12 27.3 -0.2 . 1 96 ALA 3 24 29 9 31.0 -0.1 . 1 97 VAL 5 34 61 11 18.0 -0.7 . 1 98 ILE 6 34 60 13 21.7 -0.5 . 1 99 TYR 6 21 33 8 24.2 -0.4 . 1 100 ALA 3 16 28 8 28.6 -0.2 . 1 101 THR 4 10 17 6 35.3 0.1 . 1 102 ARG 7 10 26 4 15.4 -0.8 . 1 103 VAL 5 8 12 3 25.0 -0.3 . 1 104 LYS 7 8 13 2 15.4 -0.8 . 1 105 ASP 4 3 7 1 14.3 -0.8 . 1 106 GLY 3 7 5 4 80.0 2.1 >sigma 1 107 ARG 7 12 13 8 61.5 1.3 >sigma 1 108 THR 4 10 11 8 72.7 1.8 >sigma 1 109 LEU 7 11 32 5 15.6 -0.8 . 1 110 HIS 6 10 12 6 50.0 0.8 . 1 111 MET 6 11 22 7 31.8 -0.0 . 1 112 MET 6 30 45 12 26.7 -0.3 . 1 113 ARG 7 16 45 6 13.3 -0.9 . 1 114 LEU 7 15 60 8 13.3 -0.9 . 1 115 TYR 6 7 44 4 9.1 -1.1 >sigma 1 116 SER 4 25 22 6 27.3 -0.2 . 1 117 ARG 7 25 24 7 29.2 -0.1 . 1 118 SER 4 12 12 7 58.3 1.2 >sigma 1 119 PRO 5 2 11 1 9.1 -1.1 >sigma 1 120 GLU 5 16 10 5 50.0 0.8 . 1 121 VAL 5 30 23 6 26.1 -0.3 . 1 122 SER 4 27 18 6 33.3 0.0 . 1 123 PRO 5 20 15 5 33.3 0.0 . 1 124 ALA 3 23 24 9 37.5 0.2 . 1 125 ALA 3 33 31 16 51.6 0.9 . 1 126 THR 4 13 23 6 26.1 -0.3 . 1 127 ALA 3 25 20 12 60.0 1.2 >sigma 1 128 ILE 6 52 44 19 43.2 0.5 . 1 129 PHE 7 33 57 10 17.5 -0.7 . 1 130 ARG 7 26 17 8 47.1 0.7 . 1 131 LYS 7 31 34 14 41.2 0.4 . 1 132 LEU 7 22 34 8 23.5 -0.4 . 1 133 ALA 3 24 20 9 45.0 0.6 . 1 134 GLY 3 11 13 8 61.5 1.3 >sigma 1 135 GLU 5 18 12 7 58.3 1.2 >sigma 1 136 ARG 7 12 13 6 46.2 0.6 . 1 137 ASN 6 7 11 5 45.5 0.6 . 1 138 TYR 6 17 12 7 58.3 1.2 >sigma 1 139 THR 4 20 12 8 66.7 1.5 >sigma 1 140 ASP 4 12 10 6 60.0 1.2 >sigma 1 141 GLU 5 18 14 3 21.4 -0.5 . 1 142 MET 6 10 12 4 33.3 0.0 . 1 143 VAL 5 19 21 6 28.6 -0.2 . 1 144 ALA 3 13 26 5 19.2 -0.6 . 1 145 MET 6 9 13 7 53.8 1.0 . 1 146 LEU 7 7 25 3 12.0 -0.9 . 1 147 PRO 5 20 22 6 27.3 -0.2 . 1 148 ARG 7 14 9 7 77.8 2.0 >sigma 1 149 GLN 7 10 13 4 30.8 -0.1 . 1 150 GLU 5 12 7 3 42.9 0.5 . 1 151 GLU 5 9 10 6 60.0 1.2 >sigma 1 152 CYS 4 10 8 5 62.5 1.4 >sigma 1 153 THR 4 14 14 5 35.7 0.1 . 1 154 VAL 5 29 17 8 47.1 0.7 . 1 155 ASP 4 12 5 5 100.0 3.0 >sigma 1 156 GLU 5 10 7 6 85.7 2.4 >sigma 1 157 VAL 5 6 5 4 80.0 2.1 >sigma stop_ save_
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