NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
646442 | 6sjw | 26530 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6sjw save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 183 _NOE_completeness_stats.Total_atom_count 2624 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 934 _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 54.4 _NOE_completeness_stats.Constraint_unexpanded_count 2925 _NOE_completeness_stats.Constraint_count 2925 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2293 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 248 _NOE_completeness_stats.Constraint_surplus_count 281 _NOE_completeness_stats.Constraint_observed_count 2396 _NOE_completeness_stats.Constraint_expected_count 2100 _NOE_completeness_stats.Constraint_matched_count 1143 _NOE_completeness_stats.Constraint_unmatched_count 1253 _NOE_completeness_stats.Constraint_exp_nonobs_count 957 _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 770 632 335 53.0 -0.6 . medium-range 413 303 182 60.1 1.0 >sigma long-range 1213 1165 626 53.7 -0.4 . 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 1 0 0 . 0 100.0 100.0 shell 2.00 2.50 229 177 0 0 1 46 96 24 6 3 . 1 77.3 77.5 shell 2.50 3.00 404 265 0 0 1 26 108 75 44 10 . 1 65.6 69.9 shell 3.00 3.50 594 301 0 0 0 7 64 120 68 28 . 14 50.7 60.6 shell 3.50 4.00 871 398 0 0 0 1 17 106 162 88 . 24 45.7 54.4 shell 4.00 4.50 1444 503 0 0 0 0 6 51 182 192 . 72 34.8 46.4 shell 4.50 5.00 2093 423 0 0 0 0 0 9 85 174 . 155 20.2 36.7 shell 5.00 5.50 2464 217 0 0 0 0 0 1 12 57 . 147 8.8 28.2 shell 5.50 6.00 2883 87 0 0 0 0 0 0 5 9 . 73 3.0 21.6 shell 6.00 6.50 3200 17 0 0 0 0 0 0 0 1 . 16 0.5 16.8 shell 6.50 7.00 3534 6 0 0 0 0 0 0 0 0 . 6 0.2 13.5 shell 7.00 7.50 3983 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0 shell 7.50 8.00 4449 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2 shell 8.00 8.50 4796 0 0 0 0 0 0 0 0 0 . 0 0.0 7.7 shell 8.50 9.00 5105 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6 sums . . 36051 2396 0 0 2 80 292 387 564 562 . 509 . . 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 PRO 5 22 36 9 25.0 -0.8 . 1 2 LEU 7 63 57 31 54.4 0.3 . 1 3 ALA 3 41 31 20 64.5 0.6 . 1 4 LEU 7 91 65 41 63.1 0.6 . 1 5 ASP 4 44 24 19 79.2 1.1 >sigma 1 6 LEU 7 58 37 26 70.3 0.8 . 1 7 ASP 4 17 6 4 66.7 0.7 . 1 8 GLY 3 13 9 5 55.6 0.3 . 1 9 ASP 4 5 5 1 20.0 -0.9 . 1 10 GLY 3 12 11 4 36.4 -0.4 . 1 11 ILE 6 45 49 24 49.0 0.1 . 1 12 GLU 5 19 17 10 58.8 0.4 . 1 13 THR 4 30 34 18 52.9 0.2 . 1 14 VAL 5 12 20 9 45.0 -0.1 . 1 15 ALA 3 3 12 3 25.0 -0.8 . 1 16 THR 4 0 6 0 0.0 -1.6 >sigma 1 17 LYS 7 0 8 0 0.0 -1.6 >sigma 1 18 GLY 3 0 7 0 0.0 -1.6 >sigma 1 19 PHE 7 0 7 0 0.0 -1.6 >sigma 1 20 SER 4 0 9 0 0.0 -1.6 >sigma 1 21 GLY 3 0 7 0 0.0 -1.6 >sigma 1 22 SER 4 0 7 0 0.0 -1.6 >sigma 1 23 LEU 7 0 8 0 0.0 -1.6 >sigma 1 24 PHE 7 0 9 0 0.0 -1.6 >sigma 1 25 ASP 4 0 8 0 0.0 -1.6 >sigma 1 26 HIS 6 0 7 0 0.0 -1.6 >sigma 1 27 ASN 6 0 8 0 0.0 -1.6 >sigma 1 28 ARG 7 0 8 0 0.0 -1.6 >sigma 1 29 ASP 4 0 8 0 0.0 -1.6 >sigma 1 30 GLY 3 0 7 0 0.0 -1.6 >sigma 1 31 ILE 6 0 8 0 0.0 -1.6 >sigma 1 32 ARG 7 0 10 0 0.0 -1.6 >sigma 1 33 THR 4 0 9 0 0.0 -1.6 >sigma 1 34 ALA 3 0 7 0 0.0 -1.6 >sigma 1 35 THR 4 0 7 0 0.0 -1.6 >sigma 1 36 GLY 3 0 14 0 0.0 -1.6 >sigma 1 37 TRP 10 6 36 1 2.8 -1.5 >sigma 1 38 VAL 5 37 40 16 40.0 -0.2 . 1 39 SER 4 30 24 15 62.5 0.5 . 1 40 ALA 3 25 16 11 68.8 0.8 . 1 41 ASP 4 14 10 7 70.0 0.8 . 1 42 ASP 4 43 29 22 75.9 1.0 >sigma 1 43 GLY 3 30 22 12 54.5 0.3 . 1 44 LEU 7 24 52 13 25.0 -0.8 . 1 45 LEU 7 36 62 21 33.9 -0.5 . 1 46 VAL 5 68 57 41 71.9 0.9 . 1 47 ARG 7 34 45 19 42.2 -0.2 . 1 48 ASP 4 22 13 9 69.2 0.8 . 1 49 LEU 7 33 21 13 61.9 0.5 . 1 50 ASN 6 12 7 4 57.1 0.4 . 1 51 GLY 3 11 8 5 62.5 0.5 . 1 52 ASN 6 13 12 4 33.3 -0.5 . 1 53 GLY 3 17 9 5 55.6 0.3 . 1 54 ILE 6 29 28 13 46.4 -0.0 . 1 55 ILE 6 58 59 41 69.5 0.8 . 1 56 ASP 4 8 10 4 40.0 -0.2 . 1 57 ASN 6 9 11 5 45.5 -0.1 . 1 58 GLY 3 0 6 0 0.0 -1.6 >sigma 1 59 ALA 3 10 16 7 43.8 -0.1 . 1 60 GLU 5 29 36 20 55.6 0.3 . 1 61 LEU 7 29 40 10 25.0 -0.8 . 1 62 PHE 7 26 63 16 25.4 -0.8 . 1 63 GLY 3 17 20 11 55.0 0.3 . 1 64 ASP 4 12 11 2 18.2 -1.0 >sigma 1 65 ASN 6 0 8 0 0.0 -1.6 >sigma 1 66 THR 4 23 26 16 61.5 0.5 . 1 67 LYS 7 21 25 13 52.0 0.2 . 1 68 LEU 7 61 39 28 71.8 0.9 . 1 69 ALA 3 25 10 8 80.0 1.2 >sigma 1 70 ASP 4 17 8 6 75.0 1.0 . 1 71 GLY 3 12 13 6 46.2 -0.0 . 1 72 SER 4 13 13 7 53.8 0.2 . 1 73 PHE 7 24 23 11 47.8 0.0 . 1 74 ALA 3 39 25 21 84.0 1.3 >sigma 1 75 LYS 7 26 15 11 73.3 0.9 . 1 76 HIS 6 36 28 20 71.4 0.9 . 1 77 GLY 3 34 24 17 70.8 0.8 . 1 78 TYR 6 35 54 21 38.9 -0.3 . 1 79 ALA 3 31 24 17 70.8 0.8 . 1 80 ALA 3 44 30 24 80.0 1.2 >sigma 1 81 LEU 7 73 66 37 56.1 0.3 . 1 82 ALA 3 37 22 15 68.2 0.7 . 1 83 GLU 5 31 18 11 61.1 0.5 . 1 84 LEU 7 51 42 23 54.8 0.3 . 1 85 ASP 4 39 18 15 83.3 1.3 >sigma 1 86 SER 4 21 10 7 70.0 0.8 . 1 87 ASN 6 14 10 4 40.0 -0.2 . 1 88 GLY 3 22 8 6 75.0 1.0 . 1 89 ASP 4 13 10 4 40.0 -0.2 . 1 90 ASN 6 34 17 12 70.6 0.8 . 1 91 ILE 6 49 31 27 87.1 1.4 >sigma 1 92 ILE 6 87 67 48 71.6 0.9 . 1 93 ASN 6 53 32 25 78.1 1.1 >sigma 1 94 ALA 3 31 17 12 70.6 0.8 . 1 95 ALA 3 17 11 5 45.5 -0.1 . 1 96 ASP 4 38 26 19 73.1 0.9 . 1 97 ALA 3 13 11 4 36.4 -0.4 . 1 98 ALA 3 32 25 17 68.0 0.7 . 1 99 PHE 7 77 50 34 68.0 0.7 . 1 100 GLN 7 27 11 8 72.7 0.9 . 1 101 SER 4 17 13 8 61.5 0.5 . 1 102 LEU 7 58 52 25 48.1 0.0 . 1 103 ARG 7 34 40 23 57.5 0.4 . 1 104 VAL 5 54 49 27 55.1 0.3 . 1 105 TRP 10 67 70 37 52.9 0.2 . 1 106 GLN 7 36 29 20 69.0 0.8 . 1 107 ASP 4 15 19 7 36.8 -0.4 . 1 108 LEU 7 40 26 19 73.1 0.9 . 1 109 ASN 6 9 7 3 42.9 -0.1 . 1 110 GLN 7 7 22 1 4.5 -1.5 >sigma 1 111 ASP 4 4 9 2 22.2 -0.9 . 1 112 GLY 3 1 9 1 11.1 -1.3 >sigma 1 113 ILE 6 14 17 6 35.3 -0.4 . 1 114 SER 4 30 21 15 71.4 0.9 . 1 115 GLN 7 21 23 10 43.5 -0.1 . 1 116 ALA 3 20 16 8 50.0 0.1 . 1 117 ASN 6 11 13 5 38.5 -0.3 . 1 118 GLU 5 33 34 20 58.8 0.4 . 1 119 LEU 7 62 39 21 53.8 0.2 . 1 120 ARG 7 47 38 27 71.1 0.8 . 1 121 THR 4 42 19 16 84.2 1.3 >sigma 1 122 LEU 7 88 53 37 69.8 0.8 . 1 123 GLU 5 24 13 10 76.9 1.1 >sigma 1 124 GLU 5 43 20 18 90.0 1.5 >sigma 1 125 LEU 7 64 47 32 68.1 0.7 . 1 126 GLY 3 27 14 10 71.4 0.9 . 1 127 ILE 6 95 65 41 63.1 0.6 . 1 128 GLN 7 44 28 25 89.3 1.5 >sigma 1 129 SER 4 50 28 27 96.4 1.7 >sigma 1 130 LEU 7 71 58 32 55.2 0.3 . 1 131 ASP 4 26 17 14 82.4 1.2 >sigma 1 132 LEU 7 57 44 26 59.1 0.4 . 1 133 ALA 3 27 15 11 73.3 0.9 . 1 134 TYR 6 39 32 20 62.5 0.5 . 1 135 LYS 7 32 14 10 71.4 0.9 . 1 136 ASP 4 21 17 11 64.7 0.6 . 1 137 VAL 5 47 37 23 62.2 0.5 . 1 138 ASN 6 21 16 12 75.0 1.0 . 1 139 LYS 7 38 32 19 59.4 0.4 . 1 140 ASN 6 16 11 6 54.5 0.3 . 1 141 LEU 7 31 41 19 46.3 -0.0 . 1 142 GLY 3 0 8 0 0.0 -1.6 >sigma 1 143 ASN 6 0 9 0 0.0 -1.6 >sigma 1 144 GLY 3 0 7 0 0.0 -1.6 >sigma 1 145 ASN 6 20 28 11 39.3 -0.3 . 1 146 THR 4 39 28 22 78.6 1.1 >sigma 1 147 LEU 7 64 67 38 56.7 0.3 . 1 148 ALA 3 37 23 16 69.6 0.8 . 1 149 GLN 7 41 36 21 58.3 0.4 . 1 150 GLN 7 42 43 20 46.5 -0.0 . 1 151 GLY 3 29 15 13 86.7 1.4 >sigma 1 152 SER 4 41 18 16 88.9 1.5 >sigma 1 153 TYR 6 76 59 40 67.8 0.7 . 1 154 THR 4 35 24 21 87.5 1.4 >sigma 1 155 LYS 7 68 32 25 78.1 1.1 >sigma 1 156 THR 4 35 26 21 80.8 1.2 >sigma 1 157 ASN 6 7 10 3 30.0 -0.6 . 1 158 GLY 3 9 9 5 55.6 0.3 . 1 159 THR 4 18 12 7 58.3 0.4 . 1 160 THR 4 30 18 14 77.8 1.1 >sigma 1 161 ALA 3 41 19 14 73.7 0.9 . 1 162 LYS 7 41 30 16 53.3 0.2 . 1 163 MET 6 95 52 42 80.8 1.2 >sigma 1 164 GLY 3 26 30 18 60.0 0.5 . 1 165 ASP 4 35 26 16 61.5 0.5 . 1 166 LEU 7 45 43 18 41.9 -0.2 . 1 167 LEU 7 41 25 18 72.0 0.9 . 1 168 LEU 7 24 41 11 26.8 -0.7 . 1 169 ALA 3 4 12 3 25.0 -0.8 . 1 170 ALA 3 2 5 2 40.0 -0.2 . 1 171 ASP 4 1 5 1 20.0 -0.9 . 1 172 ASN 6 3 7 0 0.0 -1.6 >sigma 1 173 LEU 7 3 8 0 0.0 -1.6 >sigma 1 174 HIS 6 0 8 0 0.0 -1.6 >sigma 1 175 SER 4 0 8 0 0.0 -1.6 >sigma 1 176 ARG 7 0 8 0 0.0 -1.6 >sigma 1 177 PHE 7 0 9 0 0.0 -1.6 >sigma 1 178 LEU 7 0 9 0 0.0 -1.6 >sigma 1 179 GLU 5 0 4 0 0.0 -1.6 >sigma stop_ save_
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