NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
448814 | 2o4e | 7270 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2o4e save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 165 _NOE_completeness_stats.Total_atom_count 2426 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 834 _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 33.1 _NOE_completeness_stats.Constraint_unexpanded_count 1909 _NOE_completeness_stats.Constraint_count 1941 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2207 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 36 _NOE_completeness_stats.Constraint_intraresidue_count 549 _NOE_completeness_stats.Constraint_surplus_count 31 _NOE_completeness_stats.Constraint_observed_count 1325 _NOE_completeness_stats.Constraint_expected_count 2180 _NOE_completeness_stats.Constraint_matched_count 721 _NOE_completeness_stats.Constraint_unmatched_count 604 _NOE_completeness_stats.Constraint_exp_nonobs_count 1459 _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 515 628 316 50.3 1.0 . medium-range 118 233 47 20.2 -0.7 . long-range 692 1319 358 27.1 -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 44 27 0 0 16 0 0 0 8 0 . 3 61.4 61.4 shell 2.00 2.50 270 160 0 0 59 0 0 0 96 0 . 5 59.3 59.6 shell 2.50 3.00 372 163 0 0 72 0 0 0 84 0 . 7 43.8 51.0 shell 3.00 3.50 586 193 0 0 53 0 0 0 114 0 . 26 32.9 42.7 shell 3.50 4.00 908 178 0 0 9 0 0 0 136 0 . 33 19.6 33.1 shell 4.00 4.50 1507 260 0 0 2 0 0 0 183 0 . 75 17.3 26.6 shell 4.50 5.00 1958 174 0 0 0 0 0 0 87 0 . 87 8.9 20.5 shell 5.00 5.50 2312 89 0 0 0 0 0 0 24 0 . 65 3.8 15.6 shell 5.50 6.00 2657 55 0 0 0 0 0 0 2 0 . 53 2.1 12.2 shell 6.00 6.50 2995 20 0 0 0 0 0 0 0 0 . 20 0.7 9.7 shell 6.50 7.00 3151 4 0 0 0 0 0 0 0 0 . 4 0.1 7.9 shell 7.00 7.50 3408 2 0 0 0 0 0 0 0 0 . 2 0.1 6.6 shell 7.50 8.00 3723 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5 shell 8.00 8.50 4000 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8 shell 8.50 9.00 4319 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1 sums . . 32210 1325 0 0 211 0 0 0 734 0 . 380 . . 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 SER 4 0 6 0 0.0 -1.6 >sigma 1 4 SER 4 0 7 0 0.0 -1.6 >sigma 1 5 HIS 6 0 8 0 0.0 -1.6 >sigma 1 6 HIS 6 0 8 0 0.0 -1.6 >sigma 1 7 HIS 6 0 8 0 0.0 -1.6 >sigma 1 8 HIS 6 0 8 0 0.0 -1.6 >sigma 1 9 HIS 6 0 7 0 0.0 -1.6 >sigma 1 10 HIS 6 0 7 0 0.0 -1.6 >sigma 1 11 SER 4 0 8 0 0.0 -1.6 >sigma 1 12 SER 4 0 8 0 0.0 -1.6 >sigma 1 13 GLY 3 0 7 0 0.0 -1.6 >sigma 1 14 LEU 7 0 7 0 0.0 -1.6 >sigma 1 15 VAL 5 0 9 0 0.0 -1.6 >sigma 1 16 PRO 5 0 8 0 0.0 -1.6 >sigma 1 17 ARG 7 0 8 0 0.0 -1.6 >sigma 1 18 GLY 3 0 8 0 0.0 -1.6 >sigma 1 19 SER 4 0 7 0 0.0 -1.6 >sigma 1 20 HIS 6 0 8 0 0.0 -1.6 >sigma 1 21 MET 6 0 9 0 0.0 -1.6 >sigma 1 22 ALA 3 0 8 0 0.0 -1.6 >sigma 1 23 SER 4 0 7 0 0.0 -1.6 >sigma 1 24 LYS 7 0 9 0 0.0 -1.6 >sigma 1 25 LEU 7 0 10 0 0.0 -1.6 >sigma 1 26 LYS 7 0 10 0 0.0 -1.6 >sigma 1 27 GLU 5 3 10 3 30.0 -0.2 . 1 28 ALA 3 4 9 4 44.4 0.5 . 1 29 ALA 3 6 13 3 23.1 -0.5 . 1 30 GLU 5 8 8 4 50.0 0.8 . 1 31 VAL 5 27 56 21 37.5 0.2 . 1 32 THR 4 18 30 9 30.0 -0.2 . 1 33 GLY 3 17 29 7 24.1 -0.5 . 1 34 SER 4 30 39 20 51.3 0.8 . 1 35 VAL 5 26 49 16 32.7 -0.1 . 1 36 SER 4 23 23 13 56.5 1.1 >sigma 1 37 LEU 7 21 57 13 22.8 -0.5 . 1 38 GLU 5 16 10 6 60.0 1.3 >sigma 1 39 ALA 3 13 27 10 37.0 0.2 . 1 40 LEU 7 7 11 5 45.5 0.6 . 1 41 GLU 5 13 28 6 21.4 -0.6 . 1 42 GLU 5 27 30 15 50.0 0.8 . 1 43 VAL 5 20 52 12 23.1 -0.5 . 1 44 GLN 7 18 31 10 32.3 -0.1 . 1 45 VAL 5 35 45 19 42.2 0.4 . 1 46 GLY 3 15 11 6 54.5 1.0 . 1 47 GLU 5 13 15 9 60.0 1.3 >sigma 1 48 ASN 6 22 19 8 42.1 0.4 . 1 49 LEU 7 16 50 7 14.0 -0.9 . 1 50 GLU 5 10 23 5 21.7 -0.6 . 1 51 VAL 5 14 35 7 20.0 -0.7 . 1 52 GLY 3 20 25 9 36.0 0.1 . 1 53 VAL 5 20 49 10 20.4 -0.6 . 1 54 GLY 3 13 26 7 26.9 -0.3 . 1 55 ILE 6 46 70 25 35.7 0.1 . 1 56 ASP 4 23 30 15 50.0 0.8 . 1 57 GLU 5 22 27 10 37.0 0.2 . 1 58 LEU 7 20 53 10 18.9 -0.7 . 1 59 VAL 5 15 27 8 29.6 -0.2 . 1 60 ASN 6 24 29 13 44.8 0.5 . 1 61 ALA 3 13 24 10 41.7 0.4 . 1 62 GLU 5 13 20 8 40.0 0.3 . 1 63 ALA 3 19 31 14 45.2 0.5 . 1 64 PHE 7 27 37 18 48.6 0.7 . 1 65 ALA 3 16 18 10 55.6 1.0 >sigma 1 66 TYR 6 42 65 23 35.4 0.1 . 1 67 ASP 4 12 13 8 61.5 1.3 >sigma 1 68 PHE 7 30 61 13 21.3 -0.6 . 1 69 THR 4 19 28 8 28.6 -0.2 . 1 70 LEU 7 15 58 8 13.8 -1.0 . 1 71 ASN 6 27 21 12 57.1 1.1 >sigma 1 72 TYR 6 29 65 17 26.2 -0.4 . 1 73 ASP 4 15 23 7 30.4 -0.2 . 1 74 GLU 5 20 28 11 39.3 0.3 . 1 75 ASN 6 13 12 6 50.0 0.8 . 1 76 ALA 3 19 22 9 40.9 0.3 . 1 77 PHE 7 34 75 22 29.3 -0.2 . 1 78 GLU 5 20 27 10 37.0 0.2 . 1 79 TYR 6 32 57 21 36.8 0.1 . 1 80 VAL 5 22 35 15 42.9 0.4 . 1 81 GLU 5 14 20 12 60.0 1.3 >sigma 1 82 ALA 3 30 39 13 33.3 -0.0 . 1 83 ILE 6 25 39 13 33.3 -0.0 . 1 84 SER 4 18 26 7 26.9 -0.3 . 1 85 ASP 4 11 16 7 43.8 0.5 . 1 86 ASP 4 9 5 4 80.0 2.2 >sigma 1 87 GLY 3 11 11 6 54.5 1.0 . 1 88 VAL 5 15 42 9 21.4 -0.6 . 1 89 PHE 7 18 23 9 39.1 0.3 . 1 90 VAL 5 24 50 16 32.0 -0.1 . 1 91 ASN 6 26 20 12 60.0 1.3 >sigma 1 92 ALA 3 21 30 11 36.7 0.1 . 1 93 LYS 7 16 15 7 46.7 0.6 . 1 94 LYS 7 18 43 7 16.3 -0.8 . 1 95 ILE 6 14 29 7 24.1 -0.5 . 1 96 GLU 5 16 25 7 28.0 -0.3 . 1 97 ASP 4 16 20 11 55.0 1.0 >sigma 1 98 GLY 3 12 22 10 45.5 0.6 . 1 99 LYS 7 19 35 10 28.6 -0.2 . 1 100 VAL 5 23 60 13 21.7 -0.6 . 1 101 ARG 7 19 32 10 31.3 -0.1 . 1 102 VAL 5 32 50 20 40.0 0.3 . 1 103 LEU 7 25 23 11 47.8 0.7 . 1 104 VAL 5 18 45 11 24.4 -0.4 . 1 105 SER 4 16 17 9 52.9 0.9 . 1 106 SER 4 10 21 4 19.0 -0.7 . 1 107 LEU 7 11 21 8 38.1 0.2 . 1 108 THR 4 15 22 11 50.0 0.8 . 1 109 GLY 3 5 11 4 36.4 0.1 . 1 110 GLU 5 10 12 7 58.3 1.2 >sigma 1 111 PRO 5 11 20 10 50.0 0.8 . 1 112 LEU 7 9 46 7 15.2 -0.9 . 1 113 PRO 5 6 21 4 19.0 -0.7 . 1 114 ALA 3 14 25 10 40.0 0.3 . 1 115 LYS 7 19 25 13 52.0 0.9 . 1 116 GLU 5 14 12 6 50.0 0.8 . 1 117 VAL 5 17 30 9 30.0 -0.2 . 1 118 LEU 7 19 64 12 18.8 -0.7 . 1 119 ALA 3 23 34 13 38.2 0.2 . 1 120 LYS 7 28 67 15 22.4 -0.5 . 1 121 VAL 5 21 53 11 20.8 -0.6 . 1 122 VAL 5 15 37 7 18.9 -0.7 . 1 123 LEU 7 31 54 11 20.4 -0.6 . 1 124 ARG 7 32 35 10 28.6 -0.2 . 1 125 ALA 3 28 34 15 44.1 0.5 . 1 126 GLU 5 16 22 7 31.8 -0.1 . 1 127 ALA 3 16 19 10 52.6 0.9 . 1 128 LYS 7 32 49 17 34.7 0.0 . 1 129 ALA 3 17 32 10 31.3 -0.1 . 1 130 GLU 5 16 21 6 28.6 -0.2 . 1 131 GLY 3 17 10 8 80.0 2.2 >sigma 1 132 SER 4 17 20 10 50.0 0.8 . 1 133 ASN 6 25 17 12 70.6 1.8 >sigma 1 134 LEU 7 14 44 7 15.9 -0.9 . 1 135 SER 4 21 17 8 47.1 0.6 . 1 136 VAL 5 14 42 5 11.9 -1.0 >sigma 1 137 THR 4 19 14 5 35.7 0.1 . 1 138 ASN 6 14 14 6 42.9 0.4 . 1 139 SER 4 19 18 7 38.9 0.2 . 1 140 SER 4 28 18 11 61.1 1.3 >sigma 1 141 VAL 5 29 50 17 34.0 0.0 . 1 142 GLY 3 21 18 14 77.8 2.1 >sigma 1 143 ASP 4 26 24 13 54.2 1.0 . 1 144 GLY 3 15 19 10 52.6 0.9 . 1 145 GLU 5 11 13 6 46.2 0.6 . 1 146 GLY 3 12 8 6 75.0 2.0 >sigma 1 147 LEU 7 11 13 5 38.5 0.2 . 1 148 VAL 5 14 23 8 34.8 0.0 . 1 149 HIS 6 23 24 11 45.8 0.6 . 1 150 GLU 5 13 9 7 77.8 2.1 >sigma 1 151 ILE 6 28 59 17 28.8 -0.2 . 1 152 ALA 3 16 22 10 45.5 0.6 . 1 153 GLY 3 13 15 8 53.3 0.9 . 1 154 THR 4 19 26 9 34.6 0.0 . 1 155 GLU 5 15 22 8 36.4 0.1 . 1 156 LYS 7 26 55 14 25.5 -0.4 . 1 157 THR 4 25 28 17 60.7 1.3 >sigma 1 158 VAL 5 24 52 15 28.8 -0.2 . 1 159 ASN 6 36 24 15 62.5 1.4 >sigma 1 160 ILE 6 59 72 30 41.7 0.4 . 1 161 ILE 6 24 32 12 37.5 0.2 . 1 162 GLU 5 18 25 11 44.0 0.5 . 1 163 GLY 3 13 13 8 61.5 1.3 >sigma 1 164 THR 4 5 6 5 83.3 2.4 >sigma 1 165 SER 4 3 3 3 100.0 3.2 >sigma stop_ save_
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