NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
646422 | 6sjx | 34424 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6sjx save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 14 _NOE_completeness_stats.Residue_count 187 _NOE_completeness_stats.Total_atom_count 2651 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 942 _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 43.5 _NOE_completeness_stats.Constraint_unexpanded_count 1824 _NOE_completeness_stats.Constraint_count 1824 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2032 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 186 _NOE_completeness_stats.Constraint_surplus_count 135 _NOE_completeness_stats.Constraint_observed_count 1503 _NOE_completeness_stats.Constraint_expected_count 1933 _NOE_completeness_stats.Constraint_matched_count 841 _NOE_completeness_stats.Constraint_unmatched_count 662 _NOE_completeness_stats.Constraint_exp_nonobs_count 1092 _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 503 612 277 45.3 0.3 . medium-range 274 285 132 46.3 0.7 . long-range 726 1036 432 41.7 -1.0 . 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 2 2 0 0 0 0 1 0 0 0 . 1 100.0 100.0 shell 2.00 2.50 187 126 0 0 0 29 60 27 7 3 . 0 67.4 67.7 shell 2.50 3.00 362 215 0 0 0 20 79 63 37 15 . 1 59.4 62.3 shell 3.00 3.50 507 206 0 0 0 2 35 80 50 33 . 6 40.6 51.9 shell 3.50 4.00 875 292 0 0 0 0 12 74 133 66 . 7 33.4 43.5 shell 4.00 4.50 1460 325 0 0 0 0 1 22 130 133 . 39 22.3 34.4 shell 4.50 5.00 1999 199 0 0 0 0 0 6 40 90 . 63 10.0 25.3 shell 5.00 5.50 2458 86 0 0 0 0 0 2 13 24 . 47 3.5 18.5 shell 5.50 6.00 2879 43 0 0 0 0 0 0 3 6 . 34 1.5 13.9 shell 6.00 6.50 3223 6 0 0 0 0 0 0 0 0 . 6 0.2 10.8 shell 6.50 7.00 3558 2 0 0 0 0 0 0 0 0 . 2 0.1 8.6 shell 7.00 7.50 3917 1 0 0 0 0 0 0 0 0 . 1 0.0 7.0 shell 7.50 8.00 4493 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 shell 8.00 8.50 4685 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 8.50 9.00 5110 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 sums . . 35715 1503 0 0 0 51 188 274 413 370 . 207 . . 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 GLY 3 0 2 0 0.0 -1.4 >sigma 1 2 SER 4 0 5 0 0.0 -1.4 >sigma 1 3 ASP 4 14 12 6 50.0 0.5 . 1 4 ALA 3 23 23 13 56.5 0.7 . 1 5 LEU 7 30 39 19 48.7 0.4 . 1 6 ALA 3 33 30 17 56.7 0.7 . 1 7 LEU 7 48 64 30 46.9 0.3 . 1 8 ASP 4 22 26 13 50.0 0.5 . 1 9 LEU 7 27 36 19 52.8 0.6 . 1 10 ASP 4 8 7 3 42.9 0.2 . 1 11 GLY 3 10 11 5 45.5 0.3 . 1 12 ASP 4 8 6 3 50.0 0.5 . 1 13 GLY 3 11 10 3 30.0 -0.3 . 1 14 ILE 6 29 48 17 35.4 -0.1 . 1 15 GLU 5 6 16 6 37.5 -0.0 . 1 16 THR 4 13 35 9 25.7 -0.5 . 1 17 VAL 5 7 24 6 25.0 -0.5 . 1 18 ALA 3 0 12 0 0.0 -1.4 >sigma 1 19 THR 4 0 14 0 0.0 -1.4 >sigma 1 20 LYS 7 0 8 0 0.0 -1.4 >sigma 1 21 GLY 3 0 8 0 0.0 -1.4 >sigma 1 22 PHE 7 0 8 0 0.0 -1.4 >sigma 1 23 SER 4 0 8 0 0.0 -1.4 >sigma 1 24 GLY 3 0 6 0 0.0 -1.4 >sigma 1 25 SER 4 0 6 0 0.0 -1.4 >sigma 1 26 LEU 7 0 7 0 0.0 -1.4 >sigma 1 27 PHE 7 0 9 0 0.0 -1.4 >sigma 1 28 ASP 4 0 9 0 0.0 -1.4 >sigma 1 29 HIS 6 0 6 0 0.0 -1.4 >sigma 1 30 ASN 6 0 4 0 0.0 -1.4 >sigma 1 31 ARG 7 0 5 0 0.0 -1.4 >sigma 1 32 ASP 4 0 7 0 0.0 -1.4 >sigma 1 33 GLY 3 0 7 0 0.0 -1.4 >sigma 1 34 ILE 6 0 8 0 0.0 -1.4 >sigma 1 35 ARG 7 0 9 0 0.0 -1.4 >sigma 1 36 THR 4 0 8 0 0.0 -1.4 >sigma 1 37 ALA 3 0 6 0 0.0 -1.4 >sigma 1 38 THR 4 0 7 0 0.0 -1.4 >sigma 1 39 GLY 3 0 16 0 0.0 -1.4 >sigma 1 40 TRP 10 8 36 6 16.7 -0.8 . 1 41 VAL 5 22 42 13 31.0 -0.3 . 1 42 SER 4 16 25 11 44.0 0.2 . 1 43 ALA 3 11 14 6 42.9 0.2 . 1 44 ASP 4 8 9 3 33.3 -0.2 . 1 45 ASP 4 15 27 11 40.7 0.1 . 1 46 GLY 3 11 22 8 36.4 -0.1 . 1 47 LEU 7 24 42 17 40.5 0.1 . 1 48 LEU 7 23 61 14 23.0 -0.6 . 1 49 VAL 5 37 56 23 41.1 0.1 . 1 50 ARG 7 15 44 10 22.7 -0.6 . 1 51 ASP 4 6 18 5 27.8 -0.4 . 1 52 LEU 7 21 25 8 32.0 -0.2 . 1 53 ASN 6 9 7 4 57.1 0.7 . 1 54 GLY 3 10 8 4 50.0 0.5 . 1 55 ASN 6 4 7 3 42.9 0.2 . 1 56 GLY 3 9 11 4 36.4 -0.1 . 1 57 ILE 6 11 16 6 37.5 -0.0 . 1 58 ILE 6 22 51 17 33.3 -0.2 . 1 59 ASP 4 4 8 1 12.5 -1.0 . 1 60 ASN 6 9 16 5 31.3 -0.3 . 1 61 GLY 3 0 10 0 0.0 -1.4 >sigma 1 62 ALA 3 9 16 7 43.8 0.2 . 1 63 GLU 5 17 38 12 31.6 -0.2 . 1 64 LEU 7 19 32 10 31.3 -0.3 . 1 65 PHE 7 17 56 10 17.9 -0.8 . 1 66 GLY 3 7 12 3 25.0 -0.5 . 1 67 ASP 4 1 8 0 0.0 -1.4 >sigma 1 68 ASN 6 1 7 1 14.3 -0.9 . 1 69 THR 4 18 24 14 58.3 0.8 . 1 70 LYS 7 18 27 10 37.0 -0.0 . 1 71 LEU 7 49 37 21 56.8 0.7 . 1 72 ALA 3 14 9 7 77.8 1.5 >sigma 1 73 ASP 4 13 8 6 75.0 1.4 >sigma 1 74 GLY 3 15 13 8 61.5 0.9 . 1 75 SER 4 13 12 7 58.3 0.8 . 1 76 PHE 7 12 20 5 25.0 -0.5 . 1 77 ALA 3 21 24 15 62.5 0.9 . 1 78 LYS 7 9 8 6 75.0 1.4 >sigma 1 79 HIS 6 7 16 6 37.5 -0.0 . 1 80 GLY 3 0 11 0 0.0 -1.4 >sigma 1 81 TYR 6 0 19 0 0.0 -1.4 >sigma 1 82 ALA 3 5 19 3 15.8 -0.8 . 1 83 ALA 3 22 22 14 63.6 1.0 . 1 84 LEU 7 36 49 15 30.6 -0.3 . 1 85 ALA 3 27 22 14 63.6 1.0 . 1 86 GLU 5 29 16 11 68.8 1.2 >sigma 1 87 LEU 7 40 36 20 55.6 0.7 . 1 88 ASP 4 35 20 16 80.0 1.6 >sigma 1 89 SER 4 17 10 6 60.0 0.8 . 1 90 ASN 6 15 8 4 50.0 0.5 . 1 91 GLY 3 13 10 7 70.0 1.2 >sigma 1 92 ASP 4 14 9 5 55.6 0.7 . 1 93 ASN 6 29 16 12 75.0 1.4 >sigma 1 94 ILE 6 45 30 21 70.0 1.2 >sigma 1 95 ILE 6 66 69 42 60.9 0.9 . 1 96 ASN 6 46 31 26 83.9 1.7 >sigma 1 97 ALA 3 28 17 15 88.2 1.9 >sigma 1 98 ALA 3 16 12 8 66.7 1.1 >sigma 1 99 ASP 4 30 28 17 60.7 0.9 . 1 100 ALA 3 11 10 7 70.0 1.2 >sigma 1 101 ALA 3 25 24 16 66.7 1.1 >sigma 1 102 PHE 7 61 50 36 72.0 1.3 >sigma 1 103 GLN 7 15 10 7 70.0 1.2 >sigma 1 104 SER 4 16 7 5 71.4 1.3 >sigma 1 105 LEU 7 28 48 14 29.2 -0.3 . 1 106 ARG 7 19 35 12 34.3 -0.1 . 1 107 VAL 5 31 48 20 41.7 0.1 . 1 108 TRP 10 29 63 23 36.5 -0.1 . 1 109 GLN 7 16 21 9 42.9 0.2 . 1 110 ASP 4 10 16 5 31.3 -0.3 . 1 111 LEU 7 21 12 7 58.3 0.8 . 1 112 ASN 6 9 6 3 50.0 0.5 . 1 113 GLN 7 2 21 0 0.0 -1.4 >sigma 1 114 ASP 4 1 7 1 14.3 -0.9 . 1 115 GLY 3 2 9 2 22.2 -0.6 . 1 116 ILE 6 4 14 3 21.4 -0.6 . 1 117 SER 4 8 17 7 41.2 0.1 . 1 118 GLN 7 13 21 11 52.4 0.5 . 1 119 ALA 3 7 15 6 40.0 0.1 . 1 120 ASN 6 5 11 3 27.3 -0.4 . 1 121 GLU 5 19 31 12 38.7 0.0 . 1 122 LEU 7 25 44 15 34.1 -0.1 . 1 123 ARG 7 24 29 17 58.6 0.8 . 1 124 THR 4 28 22 15 68.2 1.1 >sigma 1 125 LEU 7 57 55 33 60.0 0.8 . 1 126 GLU 5 18 14 8 57.1 0.7 . 1 127 GLU 5 23 20 12 60.0 0.8 . 1 128 LEU 7 38 46 24 52.2 0.5 . 1 129 GLY 3 18 13 8 61.5 0.9 . 1 130 ILE 6 67 63 40 63.5 1.0 . 1 131 GLN 7 41 26 23 88.5 1.9 >sigma 1 132 SER 4 42 26 24 92.3 2.0 >sigma 1 133 LEU 7 52 55 30 54.5 0.6 . 1 134 ASP 4 21 16 8 50.0 0.5 . 1 135 LEU 7 36 44 22 50.0 0.5 . 1 136 ALA 3 18 11 9 81.8 1.7 >sigma 1 137 TYR 6 18 23 7 30.4 -0.3 . 1 138 LYS 7 19 13 8 61.5 0.9 . 1 139 ASP 4 12 13 8 61.5 0.9 . 1 140 VAL 5 35 41 20 48.8 0.4 . 1 141 ASN 6 18 13 9 69.2 1.2 >sigma 1 142 LYS 7 15 27 6 22.2 -0.6 . 1 143 ASN 6 0 11 0 0.0 -1.4 >sigma 1 144 LEU 7 17 40 11 27.5 -0.4 . 1 145 GLY 3 1 10 1 10.0 -1.1 >sigma 1 146 ASN 6 0 5 0 0.0 -1.4 >sigma 1 147 GLY 3 3 8 3 37.5 -0.0 . 1 148 ASN 6 8 28 6 21.4 -0.6 . 1 149 THR 4 18 20 13 65.0 1.0 >sigma 1 150 LEU 7 40 63 27 42.9 0.2 . 1 151 ALA 3 24 20 11 55.0 0.6 . 1 152 GLN 7 23 31 14 45.2 0.3 . 1 153 GLN 7 33 46 24 52.2 0.5 . 1 154 GLY 3 11 14 6 42.9 0.2 . 1 155 SER 4 21 13 8 61.5 0.9 . 1 156 TYR 6 51 55 30 54.5 0.6 . 1 157 THR 4 37 21 20 95.2 2.2 >sigma 1 158 LYS 7 44 32 21 65.6 1.0 >sigma 1 159 THR 4 32 24 21 87.5 1.9 >sigma 1 160 ASN 6 4 10 1 10.0 -1.1 >sigma 1 161 GLY 3 16 9 6 66.7 1.1 >sigma 1 162 THR 4 16 12 7 58.3 0.8 . 1 163 THR 4 28 16 13 81.3 1.6 >sigma 1 164 ALA 3 26 19 12 63.2 0.9 . 1 165 LYS 7 33 28 15 53.6 0.6 . 1 166 MET 6 65 50 38 76.0 1.4 >sigma 1 167 GLY 3 21 22 15 68.2 1.1 >sigma 1 168 ASP 4 15 18 9 50.0 0.5 . 1 169 LEU 7 39 43 17 39.5 0.1 . 1 170 LEU 7 23 17 12 70.6 1.2 >sigma 1 171 LEU 7 13 32 8 25.0 -0.5 . 1 172 ALA 3 7 19 5 26.3 -0.4 . 1 173 ALA 3 3 6 1 16.7 -0.8 . 1 174 ASP 4 0 5 0 0.0 -1.4 >sigma 1 175 ASN 6 0 6 0 0.0 -1.4 >sigma 1 176 LEU 7 0 7 0 0.0 -1.4 >sigma 1 177 HIS 6 0 8 0 0.0 -1.4 >sigma 1 178 SER 4 0 8 0 0.0 -1.4 >sigma 1 179 ARG 7 0 9 0 0.0 -1.4 >sigma 1 180 PHE 7 0 10 0 0.0 -1.4 >sigma 1 181 LEU 7 0 9 0 0.0 -1.4 >sigma 1 182 GLU 5 0 4 0 0.0 -1.4 >sigma stop_ save_
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