NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
469440 | 2adz | 6753 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2adz save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 178 _NOE_completeness_stats.Total_atom_count 2593 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 921 _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 47.5 _NOE_completeness_stats.Constraint_unexpanded_count 1412 _NOE_completeness_stats.Constraint_count 1412 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1604 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 80 _NOE_completeness_stats.Constraint_intraresidue_count 297 _NOE_completeness_stats.Constraint_surplus_count 3 _NOE_completeness_stats.Constraint_observed_count 1032 _NOE_completeness_stats.Constraint_expected_count 1602 _NOE_completeness_stats.Constraint_matched_count 761 _NOE_completeness_stats.Constraint_unmatched_count 271 _NOE_completeness_stats.Constraint_exp_nonobs_count 841 _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 417 662 341 51.5 1.0 . medium-range 152 188 79 42.0 -0.8 . long-range 463 752 341 45.3 -0.2 . 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 24 21 0 2 0 1 3 1 1 10 . 3 87.5 87.5 shell 2.00 2.50 210 182 0 74 6 24 6 12 17 25 . 18 86.7 86.8 shell 2.50 3.00 287 179 0 31 3 26 9 20 29 16 . 45 62.4 73.3 shell 3.00 3.50 407 166 0 0 2 24 5 26 34 21 . 54 40.8 59.1 shell 3.50 4.00 674 213 0 0 0 16 8 20 52 22 . 95 31.6 47.5 shell 4.00 4.50 1177 143 0 0 0 0 1 8 38 8 . 88 12.1 32.5 shell 4.50 5.00 1613 79 0 0 0 0 0 1 21 3 . 54 4.9 22.4 shell 5.00 5.50 1975 37 0 0 0 0 0 0 2 0 . 35 1.9 16.0 shell 5.50 6.00 2175 6 0 0 0 0 0 0 0 0 . 6 0.3 12.0 shell 6.00 6.50 2585 4 0 0 0 0 0 0 0 0 . 4 0.2 9.3 shell 6.50 7.00 2858 2 0 0 0 0 0 0 0 0 . 2 0.1 7.4 shell 7.00 7.50 3034 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1 shell 7.50 8.00 3365 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1 shell 8.00 8.50 3475 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3 shell 8.50 9.00 3665 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7 sums . . 27524 1032 0 107 11 91 32 88 194 105 . 404 . . 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 ALA 3 0 2 0 0.0 -2.2 >sigma 1 2 SER 4 0 6 0 0.0 -2.2 >sigma 1 3 GLY 3 0 7 0 0.0 -2.2 >sigma 1 4 ARG 7 0 7 0 0.0 -2.2 >sigma 1 5 ARG 7 4 8 3 37.5 -0.4 . 1 6 ALA 3 9 8 7 87.5 2.0 >sigma 1 7 PRO 5 14 19 13 68.4 1.1 >sigma 1 8 ARG 7 16 21 12 57.1 0.5 . 1 9 THR 4 26 27 22 81.5 1.7 >sigma 1 10 GLY 3 10 17 8 47.1 0.0 . 1 11 LEU 7 20 33 13 39.4 -0.3 . 1 12 LEU 7 43 65 34 52.3 0.3 . 1 13 GLU 5 16 31 13 41.9 -0.2 . 1 14 LEU 7 34 50 27 54.0 0.4 . 1 15 ARG 7 16 30 13 43.3 -0.1 . 1 16 CYS 4 10 18 10 55.6 0.4 . 1 17 GLY 3 7 9 5 55.6 0.4 . 1 18 ALA 3 4 5 3 60.0 0.7 . 1 19 GLY 3 3 5 3 60.0 0.7 . 1 20 SER 4 1 7 1 14.3 -1.5 >sigma 1 21 GLY 3 2 7 1 14.3 -1.5 >sigma 1 22 ALA 3 3 5 1 20.0 -1.3 >sigma 1 23 GLY 3 0 5 0 0.0 -2.2 >sigma 1 24 GLY 3 3 6 2 33.3 -0.6 . 1 25 GLU 5 7 15 5 33.3 -0.6 . 1 26 ARG 7 7 15 5 33.3 -0.6 . 1 27 TRP 10 25 59 15 25.4 -1.0 . 1 28 GLN 7 11 11 6 54.5 0.4 . 1 29 ARG 7 22 30 19 63.3 0.8 . 1 30 VAL 5 46 50 32 64.0 0.9 . 1 31 LEU 7 41 45 26 57.8 0.6 . 1 32 LEU 7 42 58 32 55.2 0.4 . 1 33 SER 4 18 18 11 61.1 0.7 . 1 34 LEU 7 35 59 29 49.2 0.1 . 1 35 ALA 3 21 24 17 70.8 1.2 >sigma 1 36 GLU 5 11 14 8 57.1 0.5 . 1 37 ASP 4 10 12 8 66.7 1.0 . 1 38 ALA 3 20 23 13 56.5 0.5 . 1 39 LEU 7 26 56 20 35.7 -0.5 . 1 40 THR 4 23 23 13 56.5 0.5 . 1 41 VAL 5 42 56 35 62.5 0.8 . 1 42 SER 4 21 18 13 72.2 1.2 >sigma 1 43 PRO 5 19 26 11 42.3 -0.2 . 1 44 ALA 3 26 32 20 62.5 0.8 . 1 45 ASP 4 10 10 6 60.0 0.7 . 1 46 GLY 3 3 5 3 60.0 0.7 . 1 47 GLU 5 4 9 4 44.4 -0.1 . 1 48 PRO 5 5 9 5 55.6 0.4 . 1 49 GLY 3 5 6 4 66.7 1.0 . 1 50 PRO 5 3 6 2 33.3 -0.6 . 1 51 GLU 5 0 8 0 0.0 -2.2 >sigma 1 52 PRO 5 1 8 1 12.5 -1.6 >sigma 1 53 GLU 5 4 9 4 44.4 -0.1 . 1 54 PRO 5 6 9 5 55.6 0.4 . 1 55 ALA 3 5 7 4 57.1 0.5 . 1 56 GLN 7 4 10 4 40.0 -0.3 . 1 57 LEU 7 2 9 1 11.1 -1.7 >sigma 1 58 ASN 6 1 7 0 0.0 -2.2 >sigma 1 59 GLY 3 2 6 1 16.7 -1.4 >sigma 1 60 ALA 3 3 7 2 28.6 -0.8 . 1 61 ALA 3 3 6 3 50.0 0.2 . 1 62 GLU 5 4 7 4 57.1 0.5 . 1 63 PRO 5 4 8 4 50.0 0.2 . 1 64 GLY 3 4 6 4 66.7 1.0 . 1 65 ALA 3 4 5 3 60.0 0.7 . 1 66 ALA 3 4 5 3 60.0 0.7 . 1 67 PRO 5 4 6 4 66.7 1.0 . 1 68 PRO 5 3 6 3 50.0 0.2 . 1 69 GLN 7 4 7 4 57.1 0.5 . 1 70 LEU 7 7 10 7 70.0 1.1 >sigma 1 71 PRO 5 9 10 6 60.0 0.7 . 1 72 GLU 5 17 17 9 52.9 0.3 . 1 73 ALA 3 11 14 8 57.1 0.5 . 1 74 LEU 7 8 14 5 35.7 -0.5 . 1 75 LEU 7 13 23 6 26.1 -1.0 . 1 76 LEU 7 8 22 6 27.3 -0.9 . 1 77 GLN 7 5 13 4 30.8 -0.7 . 1 78 ARG 7 6 11 3 27.3 -0.9 . 1 79 GLU 5 6 10 4 40.0 -0.3 . 1 80 VAL 5 10 16 7 43.8 -0.1 . 1 81 SER 4 7 10 5 50.0 0.2 . 1 82 PRO 5 5 8 4 50.0 0.2 . 1 83 TYR 6 5 7 5 71.4 1.2 >sigma 1 84 PHE 7 6 7 4 57.1 0.5 . 1 85 LYS 7 3 8 2 25.0 -1.0 >sigma 1 86 ASN 6 0 8 0 0.0 -2.2 >sigma 1 87 SER 4 0 7 0 0.0 -2.2 >sigma 1 88 ALA 3 2 7 2 28.6 -0.8 . 1 89 GLY 3 3 6 3 50.0 0.2 . 1 90 GLY 3 2 6 2 33.3 -0.6 . 1 91 THR 4 3 6 2 33.3 -0.6 . 1 92 SER 4 5 7 4 57.1 0.5 . 1 93 VAL 5 9 10 6 60.0 0.7 . 1 94 GLY 3 6 8 5 62.5 0.8 . 1 95 TRP 10 5 6 4 66.7 1.0 . 1 96 ASP 4 6 4 4 100.0 2.6 >sigma 1 97 SER 4 4 7 3 42.9 -0.2 . 1 98 PRO 5 3 11 3 27.3 -0.9 . 1 99 PRO 5 4 11 4 36.4 -0.5 . 1 100 ALA 3 4 11 4 36.4 -0.5 . 1 101 SER 4 3 6 3 50.0 0.2 . 1 102 PRO 5 3 7 2 28.6 -0.8 . 1 103 LEU 7 3 8 2 25.0 -1.0 >sigma 1 104 GLN 7 1 10 1 10.0 -1.7 >sigma 1 105 ARG 7 0 10 0 0.0 -2.2 >sigma 1 106 GLN 7 0 10 0 0.0 -2.2 >sigma 1 107 PRO 5 0 9 0 0.0 -2.2 >sigma 1 108 SER 4 1 8 1 12.5 -1.6 >sigma 1 109 SER 4 3 12 3 25.0 -1.0 >sigma 1 110 PRO 5 4 8 3 37.5 -0.4 . 1 111 GLY 3 5 6 4 66.7 1.0 . 1 112 PRO 5 4 6 4 66.7 1.0 . 1 113 GLN 7 6 8 6 75.0 1.4 >sigma 1 114 PRO 5 6 8 6 75.0 1.4 >sigma 1 115 ARG 7 4 7 4 57.1 0.5 . 1 116 ASN 6 3 8 2 25.0 -1.0 >sigma 1 117 LEU 7 14 28 8 28.6 -0.8 . 1 118 SER 4 5 8 3 37.5 -0.4 . 1 119 GLU 5 11 9 7 77.8 1.5 >sigma 1 120 ALA 3 22 16 14 87.5 2.0 >sigma 1 121 LYS 7 21 40 16 40.0 -0.3 . 1 122 HIS 6 16 16 10 62.5 0.8 . 1 123 VAL 5 19 32 15 46.9 0.0 . 1 124 SER 4 7 9 6 66.7 1.0 . 1 125 LEU 7 22 52 19 36.5 -0.5 . 1 126 LYS 7 4 6 3 50.0 0.2 . 1 127 MET 6 10 15 9 60.0 0.7 . 1 128 ALA 3 19 28 17 60.7 0.7 . 1 129 TYR 6 15 18 8 44.4 -0.1 . 1 130 VAL 5 44 69 33 47.8 0.1 . 1 131 SER 4 14 14 8 57.1 0.5 . 1 132 ARG 7 15 34 10 29.4 -0.8 . 1 133 ARG 7 12 10 6 60.0 0.7 . 1 134 CYS 4 11 12 8 66.7 1.0 . 1 135 THR 4 15 16 10 62.5 0.8 . 1 136 PRO 5 6 12 5 41.7 -0.2 . 1 137 THR 4 6 11 5 45.5 -0.0 . 1 138 ASP 4 9 8 5 62.5 0.8 . 1 139 PRO 5 4 10 3 30.0 -0.8 . 1 140 GLU 5 4 11 3 27.3 -0.9 . 1 141 PRO 5 5 19 4 21.1 -1.2 >sigma 1 142 ARG 7 3 16 2 12.5 -1.6 >sigma 1 143 TYR 6 12 25 8 32.0 -0.7 . 1 144 LEU 7 36 65 27 41.5 -0.2 . 1 145 GLU 5 15 21 11 52.4 0.3 . 1 146 ILE 6 43 59 33 55.9 0.5 . 1 147 CYS 4 18 10 10 100.0 2.6 >sigma 1 148 ALA 3 25 30 18 60.0 0.7 . 1 149 ALA 3 17 21 12 57.1 0.5 . 1 150 ASP 4 7 13 6 46.2 -0.0 . 1 151 GLY 3 6 7 4 57.1 0.5 . 1 152 GLN 7 8 11 4 36.4 -0.5 . 1 153 ASP 4 12 16 9 56.3 0.5 . 1 154 ALA 3 13 15 10 66.7 1.0 . 1 155 VAL 5 31 39 27 69.2 1.1 >sigma 1 156 PHE 7 13 21 10 47.6 0.1 . 1 157 LEU 7 35 71 32 45.1 -0.1 . 1 158 ARG 7 10 35 8 22.9 -1.1 >sigma 1 159 ALA 3 18 31 15 48.4 0.1 . 1 160 LYS 7 11 9 6 66.7 1.0 . 1 161 ASP 4 13 21 8 38.1 -0.4 . 1 162 GLU 5 11 13 8 61.5 0.7 . 1 163 ALA 3 17 16 10 62.5 0.8 . 1 164 SER 4 18 25 11 44.0 -0.1 . 1 165 ALA 3 26 32 20 62.5 0.8 . 1 166 ARG 7 20 29 15 51.7 0.3 . 1 167 SER 4 14 15 10 66.7 1.0 . 1 168 TRP 10 51 66 31 47.0 0.0 . 1 169 ALA 3 29 38 23 60.5 0.7 . 1 170 GLY 3 11 13 8 61.5 0.7 . 1 171 ALA 3 20 19 13 68.4 1.1 >sigma 1 172 ILE 6 35 77 30 39.0 -0.3 . 1 173 GLN 7 23 31 16 51.6 0.3 . 1 174 ALA 3 14 14 10 71.4 1.2 >sigma 1 175 GLN 7 15 29 11 37.9 -0.4 . 1 176 ILE 6 32 63 22 34.9 -0.5 . 1 177 GLY 3 12 11 7 63.6 0.8 . 1 178 THR 4 6 5 3 60.0 0.7 . stop_ save_
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