NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
612289 | 2n8l | 25854 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n8l save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 12 _NOE_completeness_stats.Residue_count 199 _NOE_completeness_stats.Total_atom_count 3197 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1102 _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 23.3 _NOE_completeness_stats.Constraint_unexpanded_count 1817 _NOE_completeness_stats.Constraint_count 1822 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2550 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 8 _NOE_completeness_stats.Constraint_intraresidue_count 913 _NOE_completeness_stats.Constraint_surplus_count 21 _NOE_completeness_stats.Constraint_observed_count 880 _NOE_completeness_stats.Constraint_expected_count 2533 _NOE_completeness_stats.Constraint_matched_count 589 _NOE_completeness_stats.Constraint_unmatched_count 291 _NOE_completeness_stats.Constraint_exp_nonobs_count 1944 _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 408 883 290 32.8 1.2 >sigma medium-range 148 495 92 18.6 -0.1 . long-range 302 1065 199 18.7 -0.1 . intermolecular 22 90 8 8.9 -1.0 >sigma 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 37 16 0 5 6 2 2 0 0 1 . 0 43.2 43.2 shell 2.00 2.50 225 108 0 6 59 24 12 1 3 1 . 2 48.0 47.3 shell 2.50 3.00 459 166 4 6 32 54 40 16 7 1 . 6 36.2 40.2 shell 3.00 3.50 672 142 0 0 9 32 40 42 11 1 . 7 21.1 31.0 shell 3.50 4.00 1140 157 0 2 2 16 36 53 23 10 . 15 13.8 23.3 shell 4.00 4.50 1712 130 0 0 0 0 21 17 35 17 . 40 7.6 16.9 shell 4.50 5.00 2395 78 0 0 0 0 0 10 26 13 . 29 3.3 12.0 shell 5.00 5.50 3024 44 0 0 0 0 0 1 4 7 . 32 1.5 8.7 shell 5.50 6.00 3575 28 0 0 0 0 0 0 2 1 . 25 0.8 6.6 shell 6.00 6.50 3943 11 0 0 0 0 0 0 0 0 . 11 0.3 5.1 shell 6.50 7.00 4322 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1 shell 7.00 7.50 4685 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4 shell 7.50 8.00 5006 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8 shell 8.00 8.50 5512 0 0 0 0 0 0 0 0 0 . 0 0.0 2.4 shell 8.50 9.00 5785 0 0 0 0 0 0 0 0 0 . 0 0.0 2.1 sums . . 42492 880 4 19 108 128 151 140 111 52 . 167 . . 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 -1.3 >sigma 1 2 ALA 3 0 5 0 0.0 -1.3 >sigma 1 3 MET 6 0 8 0 0.0 -1.3 >sigma 1 4 GLY 3 0 8 0 0.0 -1.3 >sigma 1 5 PRO 5 0 5 0 0.0 -1.3 >sigma 1 6 SER 4 0 5 0 0.0 -1.3 >sigma 1 7 SER 4 0 5 0 0.0 -1.3 >sigma 1 8 VAL 5 0 7 0 0.0 -1.3 >sigma 1 9 SER 4 0 9 0 0.0 -1.3 >sigma 1 10 GLY 3 0 7 0 0.0 -1.3 >sigma 1 11 ALA 3 0 6 0 0.0 -1.3 >sigma 1 12 ALA 3 0 6 0 0.0 -1.3 >sigma 1 13 PRO 5 0 6 0 0.0 -1.3 >sigma 1 14 PHE 7 0 6 0 0.0 -1.3 >sigma 1 15 SER 4 0 7 0 0.0 -1.3 >sigma 1 16 SER 4 0 8 0 0.0 -1.3 >sigma 1 17 PHE 7 0 7 0 0.0 -1.3 >sigma 1 18 MET 6 0 8 0 0.0 -1.3 >sigma 1 19 PRO 5 0 10 0 0.0 -1.3 >sigma 1 20 PRO 5 0 7 0 0.0 -1.3 >sigma 1 21 GLU 5 0 5 0 0.0 -1.3 >sigma 1 22 GLN 7 3 13 2 15.4 -0.4 . 1 23 GLU 5 9 18 7 38.9 1.0 . 1 24 THR 4 18 16 13 81.3 3.4 >sigma 1 25 VAL 5 16 36 10 27.8 0.3 . 1 26 HIS 6 15 27 10 37.0 0.9 . 1 27 VAL 5 21 51 13 25.5 0.2 . 1 28 PHE 7 25 44 11 25.0 0.2 . 1 29 ILE 6 24 62 11 17.7 -0.3 . 1 30 PRO 5 18 31 12 38.7 1.0 . 1 31 ALA 3 15 23 9 39.1 1.0 . 1 32 GLN 7 6 23 4 17.4 -0.3 . 1 33 ALA 3 14 33 8 24.2 0.1 . 1 34 VAL 5 19 67 12 17.9 -0.3 . 1 35 GLY 3 9 26 6 23.1 0.0 . 1 36 ALA 3 20 21 9 42.9 1.2 >sigma 1 37 ILE 6 18 61 10 16.4 -0.3 . 1 38 ILE 6 14 67 8 11.9 -0.6 . 1 39 GLY 3 5 15 3 20.0 -0.1 . 1 40 LYS 7 4 10 2 20.0 -0.1 . 1 41 LYS 7 3 12 0 0.0 -1.3 >sigma 1 42 GLY 3 5 18 2 11.1 -0.7 . 1 43 GLN 7 0 22 0 0.0 -1.3 >sigma 1 44 HIS 6 8 20 5 25.0 0.2 . 1 45 ILE 6 26 59 17 28.8 0.4 . 1 46 LYS 7 7 32 2 6.3 -0.9 . 1 47 GLN 7 8 22 7 31.8 0.6 . 1 48 LEU 7 21 52 15 28.8 0.4 . 1 49 SER 4 8 32 6 18.8 -0.2 . 1 50 ARG 7 6 17 3 17.6 -0.3 . 1 51 PHE 7 13 30 6 20.0 -0.1 . 1 52 ALA 3 17 33 12 36.4 0.8 . 1 53 SER 4 5 9 4 44.4 1.3 >sigma 1 54 ALA 3 14 21 8 38.1 0.9 . 1 55 SER 4 8 16 4 25.0 0.2 . 1 56 ILE 6 7 56 5 8.9 -0.8 . 1 57 LYS 7 8 25 5 20.0 -0.1 . 1 58 ILE 6 13 61 7 11.5 -0.6 . 1 59 ALA 3 9 23 6 26.1 0.2 . 1 60 PRO 5 1 11 1 9.1 -0.8 . 1 61 PRO 5 2 24 1 4.2 -1.1 >sigma 1 62 GLU 5 8 10 6 60.0 2.2 >sigma 1 63 THR 4 17 16 10 62.5 2.3 >sigma 1 64 PRO 5 11 10 8 80.0 3.4 >sigma 1 65 ASP 4 8 9 6 66.7 2.6 >sigma 1 66 SER 4 6 15 3 20.0 -0.1 . 1 67 LYS 7 3 16 3 18.8 -0.2 . 1 68 VAL 5 29 38 16 42.1 1.1 >sigma 1 69 ARG 7 16 58 7 12.1 -0.6 . 1 70 MET 6 10 29 7 24.1 0.1 . 1 71 VAL 5 14 49 10 20.4 -0.1 . 1 72 VAL 5 11 32 9 28.1 0.3 . 1 73 ILE 6 15 40 9 22.5 0.0 . 1 74 THR 4 19 26 13 50.0 1.6 >sigma 1 75 GLY 3 8 17 6 35.3 0.8 . 1 76 PRO 5 9 17 6 35.3 0.8 . 1 77 PRO 5 5 16 2 12.5 -0.6 . 1 78 GLU 5 12 16 8 50.0 1.6 >sigma 1 79 ALA 3 21 24 12 50.0 1.6 >sigma 1 80 GLN 7 15 29 9 31.0 0.5 . 1 81 PHE 7 9 28 9 32.1 0.6 . 1 82 LYS 7 10 27 8 29.6 0.4 . 1 83 ALA 3 11 30 10 33.3 0.6 . 1 84 GLN 7 8 35 5 14.3 -0.5 . 1 85 GLY 3 6 14 4 28.6 0.4 . 1 86 ARG 7 6 17 5 29.4 0.4 . 1 87 ILE 6 14 56 9 16.1 -0.4 . 1 88 TYR 6 22 67 16 23.9 0.1 . 1 89 GLY 3 6 14 3 21.4 -0.1 . 1 90 LYS 7 9 40 7 17.5 -0.3 . 1 91 LEU 7 27 65 17 26.2 0.2 . 1 92 LYS 7 11 40 3 7.5 -0.9 . 1 93 GLU 5 7 19 6 31.6 0.5 . 1 94 GLU 5 12 26 6 23.1 0.0 . 1 95 ASN 6 11 11 6 54.5 1.9 >sigma 1 96 PHE 7 10 34 7 20.6 -0.1 . 1 97 PHE 7 24 40 16 40.0 1.0 >sigma 1 98 GLY 3 11 14 6 42.9 1.2 >sigma 1 99 PRO 5 3 11 2 18.2 -0.2 . 1 100 LYS 7 4 12 4 33.3 0.6 . 1 101 GLU 5 14 15 9 60.0 2.2 >sigma 1 102 GLU 5 9 12 6 50.0 1.6 >sigma 1 103 VAL 5 16 60 11 18.3 -0.2 . 1 104 LYS 7 13 32 9 28.1 0.3 . 1 105 LEU 7 25 45 11 24.4 0.1 . 1 106 GLU 5 12 30 9 30.0 0.4 . 1 107 THR 4 16 39 13 33.3 0.6 . 1 108 HIS 6 20 36 15 41.7 1.1 >sigma 1 109 ILE 6 11 56 9 16.1 -0.4 . 1 110 ARG 7 17 29 12 41.4 1.1 >sigma 1 111 VAL 5 15 51 13 25.5 0.2 . 1 112 PRO 5 13 32 11 34.4 0.7 . 1 113 ALA 3 13 25 4 16.0 -0.4 . 1 114 SER 4 3 14 2 14.3 -0.5 . 1 115 ALA 3 20 38 20 52.6 1.8 >sigma 1 116 ALA 3 10 31 9 29.0 0.4 . 1 117 GLY 3 1 13 1 7.7 -0.9 . 1 118 ARG 7 9 26 7 26.9 0.3 . 1 119 VAL 5 8 53 5 9.4 -0.8 . 1 120 ILE 6 7 38 5 13.2 -0.5 . 1 121 GLY 3 3 22 3 13.6 -0.5 . 1 122 ASP 4 0 7 0 0.0 -1.3 >sigma 1 123 ASP 4 0 7 0 0.0 -1.3 >sigma 1 124 GLY 3 0 8 0 0.0 -1.3 >sigma 1 125 LYS 7 1 12 1 8.3 -0.8 . 1 126 THR 4 4 28 4 14.3 -0.5 . 1 127 VAL 5 4 37 4 10.8 -0.7 . 1 128 ASN 6 3 18 3 16.7 -0.3 . 1 129 GLU 5 3 19 3 15.8 -0.4 . 1 130 LEU 7 15 58 12 20.7 -0.1 . 1 131 GLN 7 7 24 5 20.8 -0.1 . 1 132 ASN 6 0 12 0 0.0 -1.3 >sigma 1 133 LEU 7 5 19 3 15.8 -0.4 . 1 134 THR 4 9 39 4 10.3 -0.7 . 1 135 ALA 3 4 10 3 30.0 0.4 . 1 136 ALA 3 10 25 7 28.0 0.3 . 1 137 GLU 5 10 23 6 26.1 0.2 . 1 138 VAL 5 13 44 10 22.7 0.0 . 1 139 VAL 5 12 27 7 25.9 0.2 . 1 140 VAL 5 7 38 5 13.2 -0.5 . 1 141 PRO 5 10 33 5 15.2 -0.4 . 1 142 ARG 7 5 9 3 33.3 0.6 . 1 143 ASP 4 3 11 2 18.2 -0.2 . 1 144 GLN 7 11 28 7 25.0 0.2 . 1 145 THR 4 9 11 7 63.6 2.4 >sigma 1 146 PRO 5 9 16 6 37.5 0.9 . 1 147 ASP 4 5 11 3 27.3 0.3 . 1 148 GLU 5 11 18 8 44.4 1.3 >sigma 1 149 ASN 6 11 15 7 46.7 1.4 >sigma 1 150 GLU 5 9 15 6 40.0 1.0 >sigma 1 151 GLN 7 14 28 9 32.1 0.6 . 1 152 VAL 5 14 41 9 22.0 -0.0 . 1 153 ILE 6 21 41 16 39.0 1.0 . 1 154 VAL 5 12 53 7 13.2 -0.5 . 1 155 LYS 7 17 54 16 29.6 0.4 . 1 156 ILE 6 18 61 15 24.6 0.1 . 1 157 ILE 6 16 49 14 28.6 0.4 . 1 158 GLY 3 9 18 4 22.2 -0.0 . 1 159 HIS 6 8 22 7 31.8 0.6 . 1 160 PHE 7 7 40 7 17.5 -0.3 . 1 161 TYR 6 6 25 5 20.0 -0.1 . 1 162 ALA 3 9 25 7 28.0 0.3 . 1 163 SER 4 9 24 9 37.5 0.9 . 1 164 GLN 7 11 23 9 39.1 1.0 . 1 165 MET 6 18 27 10 37.0 0.9 . 1 166 ALA 3 13 33 9 27.3 0.3 . 1 167 GLN 7 14 49 13 26.5 0.2 . 1 168 ARG 7 8 19 6 31.6 0.5 . 1 169 LYS 7 5 42 3 7.1 -0.9 . 1 170 ILE 6 10 74 6 8.1 -0.8 . 1 171 ARG 7 10 39 10 25.6 0.2 . 1 172 ASP 4 7 21 6 28.6 0.4 . 1 173 ILE 6 8 48 7 14.6 -0.5 . 1 174 LEU 7 17 52 15 28.8 0.4 . 1 175 ALA 3 6 17 6 35.3 0.8 . 1 176 GLN 7 5 22 5 22.7 0.0 . 1 177 VAL 5 14 41 11 26.8 0.3 . 1 178 LYS 7 1 19 1 5.3 -1.0 . 1 179 GLN 7 2 16 2 12.5 -0.6 . 1 180 GLN 7 0 15 0 0.0 -1.3 >sigma 1 181 HIS 6 0 12 0 0.0 -1.3 >sigma 1 182 GLN 7 0 12 0 0.0 -1.3 >sigma 1 183 LYS 7 0 10 0 0.0 -1.3 >sigma 1 184 GLY 3 0 7 0 0.0 -1.3 >sigma 1 185 GLN 7 0 6 0 0.0 -1.3 >sigma 1 186 SER 4 0 5 0 0.0 -1.3 >sigma 1 187 GLY 3 0 5 0 0.0 -1.3 >sigma 1 188 GLN 7 0 7 0 0.0 -1.3 >sigma 1 189 LEU 7 0 8 0 0.0 -1.3 >sigma 1 190 GLN 7 0 7 0 0.0 -1.3 >sigma 1 191 ALA 3 0 3 0 0.0 -1.3 >sigma 2 1 G 10 3 6 3 50.0 1.6 >sigma 2 2 C 10 9 12 6 50.0 1.6 >sigma 2 3 A 10 14 28 3 10.7 -0.7 . 2 4 C 10 12 50 2 4.0 -1.1 >sigma 2 5 A 10 20 40 12 30.0 0.4 . 2 6 C 10 10 30 8 26.7 0.3 . 2 7 C 10 10 12 6 50.0 1.6 >sigma 2 8 C 10 8 6 4 66.7 2.6 >sigma stop_ save_
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