NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
433105 | 2jtz | 15427 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jtz save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 161 _NOE_completeness_stats.Total_atom_count 2495 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 859 _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 31.6 _NOE_completeness_stats.Constraint_unexpanded_count 1176 _NOE_completeness_stats.Constraint_count 1176 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1631 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 426 _NOE_completeness_stats.Constraint_surplus_count 32 _NOE_completeness_stats.Constraint_observed_count 718 _NOE_completeness_stats.Constraint_expected_count 1602 _NOE_completeness_stats.Constraint_matched_count 506 _NOE_completeness_stats.Constraint_unmatched_count 212 _NOE_completeness_stats.Constraint_exp_nonobs_count 1096 _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 389 733 298 40.7 0.9 . medium-range 227 496 142 28.6 -0.0 . long-range 102 373 66 17.7 -0.9 . 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 15 7 0 0 2 2 2 0 1 0 . 0 46.7 46.7 shell 2.00 2.50 126 72 0 3 22 29 13 3 2 0 . 0 57.1 56.0 shell 2.50 3.00 283 159 0 2 36 75 33 13 0 0 . 0 56.2 56.1 shell 3.00 3.50 478 134 0 1 5 43 54 25 4 2 . 0 28.0 41.2 shell 3.50 4.00 700 134 0 0 2 17 63 39 11 2 . 0 19.1 31.6 shell 4.00 4.50 1093 108 0 0 0 3 32 41 26 3 . 3 9.9 22.8 shell 4.50 5.00 1605 71 0 0 0 3 9 17 23 11 . 8 4.4 15.9 shell 5.00 5.50 2078 26 0 0 0 1 2 2 13 7 . 1 1.3 11.1 shell 5.50 6.00 2390 6 0 0 0 0 0 1 0 3 . 2 0.3 8.2 shell 6.00 6.50 2604 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 shell 6.50 7.00 2794 1 0 0 0 0 0 0 0 0 . 1 0.0 5.1 shell 7.00 7.50 3042 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 shell 7.50 8.00 3092 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 shell 8.00 8.50 3361 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0 shell 8.50 9.00 3605 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6 sums . . 27266 718 0 6 67 173 208 141 80 28 . 15 . . 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 3 0 0.0 -2.4 >sigma 1 2 ASP 4 1 7 1 14.3 -1.4 >sigma 1 3 ASP 4 7 19 6 31.6 -0.1 . 1 4 ILE 6 13 17 9 52.9 1.4 >sigma 1 5 TYR 6 13 21 11 52.4 1.3 >sigma 1 6 LYS 7 12 26 6 23.1 -0.7 . 1 7 ALA 3 7 17 5 29.4 -0.3 . 1 8 ALA 3 11 17 8 47.1 1.0 . 1 9 VAL 5 12 28 8 28.6 -0.3 . 1 10 GLU 5 8 20 5 25.0 -0.6 . 1 11 GLN 7 10 15 6 40.0 0.5 . 1 12 LEU 7 10 14 7 50.0 1.2 >sigma 1 13 THR 4 11 17 11 64.7 2.2 >sigma 1 14 GLU 5 6 11 4 36.4 0.2 . 1 15 GLU 5 10 17 9 52.9 1.4 >sigma 1 16 GLN 7 9 20 8 40.0 0.5 . 1 17 LYS 7 10 18 7 38.9 0.4 . 1 18 ASN 6 11 15 9 60.0 1.9 >sigma 1 19 GLU 5 8 14 7 50.0 1.2 >sigma 1 20 PHE 7 11 17 8 47.1 1.0 . 1 21 LYS 7 18 20 11 55.0 1.5 >sigma 1 22 ALA 3 11 18 10 55.6 1.6 >sigma 1 23 ALA 3 13 22 10 45.5 0.9 . 1 24 PHE 7 16 30 12 40.0 0.5 . 1 25 ASP 4 15 17 11 64.7 2.2 >sigma 1 26 ILE 6 13 20 10 50.0 1.2 >sigma 1 27 PHE 7 5 15 4 26.7 -0.5 . 1 28 VAL 5 10 21 9 42.9 0.7 . 1 29 LEU 7 4 11 3 27.3 -0.4 . 1 30 GLY 3 2 10 2 20.0 -0.9 . 1 31 ALA 3 13 18 11 61.1 2.0 >sigma 1 32 GLU 5 6 8 4 50.0 1.2 >sigma 1 33 ASP 4 7 15 6 40.0 0.5 . 1 34 GLY 3 6 12 5 41.7 0.6 . 1 35 SER 4 6 11 5 45.5 0.9 . 1 36 ILE 6 3 13 1 7.7 -1.8 >sigma 1 37 SER 4 0 15 0 0.0 -2.4 >sigma 1 38 THR 4 3 10 1 10.0 -1.7 >sigma 1 39 LYS 7 4 11 3 27.3 -0.4 . 1 40 GLU 5 4 21 2 9.5 -1.7 >sigma 1 41 LEU 7 8 18 5 27.8 -0.4 . 1 42 GLY 3 10 14 8 57.1 1.7 >sigma 1 43 LYS 7 4 21 3 14.3 -1.4 >sigma 1 44 VAL 5 11 31 9 29.0 -0.3 . 1 45 MET 6 9 25 9 36.0 0.2 . 1 46 ARG 7 5 14 3 21.4 -0.8 . 1 47 MET 6 13 17 6 35.3 0.1 . 1 48 LEU 7 6 17 4 23.5 -0.7 . 1 49 GLY 3 4 10 2 20.0 -0.9 . 1 50 GLN 7 6 20 5 25.0 -0.6 . 1 51 ASN 6 6 7 5 71.4 2.7 >sigma 1 52 PRO 5 7 14 6 42.9 0.7 . 1 53 THR 4 6 16 4 25.0 -0.6 . 1 54 PRO 5 0 12 0 0.0 -2.4 >sigma 1 55 GLU 5 3 18 3 16.7 -1.2 >sigma 1 56 GLU 5 8 15 6 40.0 0.5 . 1 57 LEU 7 5 16 4 25.0 -0.6 . 1 58 GLN 7 4 13 3 23.1 -0.7 . 1 59 GLU 5 6 14 4 28.6 -0.3 . 1 60 MET 6 5 31 5 16.1 -1.2 >sigma 1 61 ILE 6 4 17 2 11.8 -1.5 >sigma 1 62 ASP 4 6 13 5 38.5 0.4 . 1 63 GLU 5 6 13 5 38.5 0.4 . 1 64 VAL 5 10 30 8 26.7 -0.5 . 1 65 ASP 4 6 13 5 38.5 0.4 . 1 66 GLU 5 6 7 3 42.9 0.7 . 1 67 ASP 4 6 9 3 33.3 -0.0 . 1 68 GLY 3 4 7 2 28.6 -0.3 . 1 69 SER 4 3 10 2 20.0 -0.9 . 1 70 GLY 3 6 7 4 57.1 1.7 >sigma 1 71 THR 4 8 11 5 45.5 0.9 . 1 72 VAL 5 16 34 12 35.3 0.1 . 1 73 ASP 4 10 16 8 50.0 1.2 >sigma 1 74 PHE 7 8 21 6 28.6 -0.3 . 1 75 ASP 4 7 14 5 35.7 0.2 . 1 76 GLU 5 16 35 14 40.0 0.5 . 1 77 PHE 7 13 28 9 32.1 -0.1 . 1 78 LEU 7 12 26 10 38.5 0.4 . 1 79 VAL 5 10 27 8 29.6 -0.3 . 1 80 MET 6 10 33 9 27.3 -0.4 . 1 81 MET 6 6 22 6 27.3 -0.4 . 1 82 VAL 5 5 19 4 21.1 -0.9 . 1 83 ARG 7 8 15 7 46.7 0.9 . 1 84 SER 4 6 9 4 44.4 0.8 . 1 85 MET 6 3 12 3 25.0 -0.6 . 1 86 LYS 7 6 12 5 41.7 0.6 . 1 87 ASP 4 5 7 4 57.1 1.7 >sigma 1 88 ASP 4 2 7 2 28.6 -0.3 . 1 89 SER 4 4 8 2 25.0 -0.6 . 1 90 LYS 7 6 7 3 42.9 0.7 . 1 91 GLY 3 5 7 3 42.9 0.7 . 1 92 LYS 7 6 6 4 66.7 2.4 >sigma 1 93 SER 4 10 13 8 61.5 2.0 >sigma 1 94 GLU 5 3 11 3 27.3 -0.4 . 1 95 GLU 5 7 17 6 35.3 0.1 . 1 96 GLU 5 9 16 8 50.0 1.2 >sigma 1 97 LEU 7 17 50 12 24.0 -0.7 . 1 98 SER 4 12 20 8 40.0 0.5 . 1 99 ASP 4 7 15 5 33.3 -0.0 . 1 100 LEU 7 8 35 6 17.1 -1.2 >sigma 1 101 PHE 7 20 49 13 26.5 -0.5 . 1 102 ARG 7 9 16 7 43.8 0.7 . 1 103 MET 6 2 12 0 0.0 -2.4 >sigma 1 105 ASP 4 9 17 6 35.3 0.1 . 1 106 LYS 7 12 51 9 17.6 -1.1 >sigma 1 107 ASN 6 10 18 4 22.2 -0.8 . 1 108 ALA 3 9 14 5 35.7 0.2 . 1 109 ASP 4 7 11 4 36.4 0.2 . 1 110 GLY 3 3 7 2 28.6 -0.3 . 1 111 TYR 6 17 30 11 36.7 0.2 . 1 112 ILE 6 26 57 17 29.8 -0.3 . 1 113 ASP 4 13 22 9 40.9 0.5 . 1 114 LEU 7 8 38 7 18.4 -1.1 >sigma 1 115 ASP 4 15 21 10 47.6 1.0 >sigma 1 116 GLU 5 20 57 14 24.6 -0.6 . 1 117 LEU 7 17 66 13 19.7 -1.0 . 1 118 LYS 7 17 43 15 34.9 0.1 . 1 119 ILE 6 15 37 12 32.4 -0.1 . 1 120 MET 6 11 27 9 33.3 -0.0 . 1 121 LEU 7 10 43 7 16.3 -1.2 >sigma 1 122 GLN 7 8 21 6 28.6 -0.3 . 1 123 ALA 3 8 17 5 29.4 -0.3 . 1 124 THR 4 4 11 3 27.3 -0.4 . 1 125 GLY 3 1 6 1 16.7 -1.2 >sigma 1 126 GLU 5 5 10 2 20.0 -0.9 . 1 127 THR 4 9 5 2 40.0 0.5 . 1 128 ILE 6 12 27 5 18.5 -1.1 >sigma 1 129 THR 4 9 17 5 29.4 -0.3 . 1 130 GLU 5 8 14 7 50.0 1.2 >sigma 1 131 ASP 4 7 14 7 50.0 1.2 >sigma 1 132 ASP 4 7 20 4 20.0 -0.9 . 1 133 ILE 6 21 61 17 27.9 -0.4 . 1 134 GLU 5 13 20 10 50.0 1.2 >sigma 1 135 GLU 5 4 16 3 18.8 -1.0 >sigma 1 136 LEU 7 7 44 3 6.8 -1.9 >sigma 1 137 MET 6 11 58 11 19.0 -1.0 >sigma 1 138 LYS 7 4 17 2 11.8 -1.5 >sigma 1 139 ASP 4 4 12 3 25.0 -0.6 . 1 140 GLY 3 9 19 6 31.6 -0.1 . 1 141 ASP 4 11 16 5 31.3 -0.2 . 1 142 LYS 7 13 15 5 33.3 -0.0 . 1 143 ASN 6 9 14 3 21.4 -0.8 . 1 144 ASN 6 7 12 4 33.3 -0.0 . 1 145 ASP 4 6 8 3 37.5 0.3 . 1 146 GLY 3 7 9 3 33.3 -0.0 . 1 147 ARG 7 11 20 9 45.0 0.8 . 1 148 ILE 6 32 59 21 35.6 0.2 . 1 149 ASP 4 18 19 10 52.6 1.4 >sigma 1 150 TYR 6 20 37 14 37.8 0.3 . 1 151 ASP 4 11 17 8 47.1 1.0 . 1 152 GLU 5 20 35 11 31.4 -0.1 . 1 153 PHE 7 23 58 15 25.9 -0.5 . 1 154 LEU 7 16 44 12 27.3 -0.4 . 1 155 GLU 5 16 24 10 41.7 0.6 . 1 156 PHE 7 20 37 11 29.7 -0.3 . 1 157 MET 6 10 17 5 29.4 -0.3 . 1 158 LYS 7 4 8 3 37.5 0.3 . 1 159 GLY 3 5 9 3 33.3 -0.0 . 1 160 VAL 5 7 24 3 12.5 -1.5 >sigma 1 161 GLU 5 2 4 1 25.0 -0.6 . stop_ save_
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