NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
579424 | 2mkk | 19778 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mkk save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 218 _NOE_completeness_stats.Total_atom_count 3532 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1227 _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 28.7 _NOE_completeness_stats.Constraint_unexpanded_count 1684 _NOE_completeness_stats.Constraint_count 1684 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2342 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 141 _NOE_completeness_stats.Constraint_intraresidue_count 117 _NOE_completeness_stats.Constraint_surplus_count 21 _NOE_completeness_stats.Constraint_observed_count 1405 _NOE_completeness_stats.Constraint_expected_count 2326 _NOE_completeness_stats.Constraint_matched_count 668 _NOE_completeness_stats.Constraint_unmatched_count 737 _NOE_completeness_stats.Constraint_exp_nonobs_count 1658 _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 506 919 261 28.4 -0.5 . medium-range 298 378 123 32.5 0.1 . long-range 534 932 244 26.2 -0.8 . intermolecular 67 97 40 41.2 1.3 >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 9 6 0 0 0 0 0 3 0 0 . 3 66.7 66.7 shell 2.00 2.50 210 85 0 0 0 0 3 11 10 29 . 32 40.5 41.6 shell 2.50 3.00 397 165 0 0 0 0 7 20 28 38 . 72 41.6 41.6 shell 3.00 3.50 634 174 0 0 0 0 1 15 21 40 . 97 27.4 34.4 shell 3.50 4.00 1076 238 0 0 0 0 2 12 22 52 . 150 22.1 28.7 shell 4.00 4.50 1726 333 0 0 0 0 0 8 19 85 . 221 19.3 24.7 shell 4.50 5.00 2466 221 0 0 0 0 0 1 8 41 . 171 9.0 18.7 shell 5.00 5.50 3200 139 0 0 0 0 0 0 0 12 . 127 4.3 14.0 shell 5.50 6.00 3583 40 0 0 0 0 0 0 0 1 . 39 1.1 10.5 shell 6.00 6.50 4247 4 0 0 0 0 0 0 0 0 . 4 0.1 8.0 shell 6.50 7.00 4662 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 shell 7.00 7.50 5274 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1 shell 7.50 8.00 5664 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 shell 8.00 8.50 6186 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6 shell 8.50 9.00 6855 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0 sums . . 46189 1405 0 0 0 0 13 70 108 298 . 916 . . 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 12 16 6 37.5 0.6 . 1 2 THR 4 8 16 6 37.5 0.6 . 1 3 TRP 10 41 36 18 50.0 1.3 >sigma 1 4 SER 4 23 23 13 56.5 1.7 >sigma 1 5 GLY 3 11 14 5 35.7 0.5 . 1 6 GLN 7 14 16 5 31.3 0.2 . 1 7 LEU 7 20 35 9 25.7 -0.1 . 1 8 PRO 5 0 11 0 0.0 -1.6 >sigma 1 9 PRO 5 7 8 3 37.5 0.6 . 1 10 ARG 7 9 8 4 50.0 1.3 >sigma 1 11 ASN 6 7 8 2 25.0 -0.1 . 1 12 TYR 6 6 11 3 27.3 0.0 . 1 13 LYS 7 0 11 0 0.0 -1.6 >sigma 1 14 ASN 6 0 7 0 0.0 -1.6 >sigma 1 15 PRO 5 3 10 2 20.0 -0.4 . 1 16 ILE 6 15 17 7 41.2 0.8 . 1 17 TYR 6 22 28 8 28.6 0.1 . 1 18 SER 4 3 11 1 9.1 -1.1 >sigma 1 19 CYS 4 4 7 2 28.6 0.1 . 1 20 LYS 7 7 23 3 13.0 -0.8 . 1 21 VAL 5 20 37 13 35.1 0.5 . 1 22 PHE 7 16 60 12 20.0 -0.4 . 1 23 LEU 7 16 42 10 23.8 -0.2 . 1 24 GLY 3 12 23 5 21.7 -0.3 . 1 25 GLY 3 3 25 2 8.0 -1.1 >sigma 1 26 VAL 5 21 40 11 27.5 0.0 . 1 27 PRO 5 0 14 0 0.0 -1.6 >sigma 1 28 TRP 10 7 34 2 5.9 -1.2 >sigma 1 29 ASP 4 3 7 3 42.9 0.9 . 1 30 ILE 6 17 29 10 34.5 0.4 . 1 31 THR 4 7 16 3 18.8 -0.5 . 1 32 GLU 5 6 24 3 12.5 -0.9 . 1 33 ALA 3 21 18 9 50.0 1.3 >sigma 1 34 GLY 3 14 17 7 41.2 0.8 . 1 35 LEU 7 29 64 14 21.9 -0.3 . 1 36 VAL 5 29 32 14 43.8 1.0 . 1 37 ASN 6 21 21 10 47.6 1.2 >sigma 1 38 THR 4 19 20 10 50.0 1.3 >sigma 1 39 PHE 7 25 41 10 24.4 -0.2 . 1 40 ARG 7 21 13 7 53.8 1.6 >sigma 1 41 VAL 5 24 17 10 58.8 1.8 >sigma 1 42 PHE 7 7 9 5 55.6 1.7 >sigma 1 43 GLY 3 10 13 6 46.2 1.1 >sigma 1 44 SER 4 19 14 11 78.6 3.0 >sigma 1 45 LEU 7 34 37 17 45.9 1.1 >sigma 1 46 SER 4 15 13 7 53.8 1.6 >sigma 1 47 VAL 5 10 27 6 22.2 -0.3 . 1 48 GLU 5 9 26 5 19.2 -0.5 . 1 49 TRP 10 2 10 0 0.0 -1.6 >sigma 1 50 PRO 5 6 19 5 26.3 -0.1 . 1 51 GLY 3 2 9 1 11.1 -0.9 . 1 52 LYS 7 3 6 2 33.3 0.4 . 1 53 ASP 4 2 8 1 12.5 -0.9 . 1 54 GLY 3 0 7 0 0.0 -1.6 >sigma 1 55 LYS 7 0 8 0 0.0 -1.6 >sigma 1 56 HIS 6 0 9 0 0.0 -1.6 >sigma 1 57 PRO 5 0 9 0 0.0 -1.6 >sigma 1 58 ARG 7 0 10 0 0.0 -1.6 >sigma 1 59 CYS 4 0 9 0 0.0 -1.6 >sigma 1 60 PRO 5 0 9 0 0.0 -1.6 >sigma 1 61 PRO 5 0 8 0 0.0 -1.6 >sigma 1 62 LYS 7 2 21 1 4.8 -1.3 >sigma 1 63 GLY 3 0 7 0 0.0 -1.6 >sigma 1 64 TYR 6 21 42 8 19.0 -0.5 . 1 65 VAL 5 17 36 9 25.0 -0.1 . 1 66 TYR 6 7 46 6 13.0 -0.8 . 1 67 LEU 7 29 52 17 32.7 0.3 . 1 68 VAL 5 18 25 8 32.0 0.3 . 1 69 PHE 7 8 27 6 22.2 -0.3 . 1 70 GLU 5 19 17 10 58.8 1.8 >sigma 1 71 LEU 7 31 44 17 38.6 0.7 . 1 72 GLU 5 10 16 4 25.0 -0.1 . 1 73 LYS 7 18 21 10 47.6 1.2 >sigma 1 74 SER 4 19 27 12 44.4 1.0 >sigma 1 75 VAL 5 46 41 21 51.2 1.4 >sigma 1 76 ARG 7 20 24 11 45.8 1.1 >sigma 1 77 SER 4 13 15 5 33.3 0.4 . 1 78 LEU 7 28 37 11 29.7 0.1 . 1 79 LEU 7 33 49 16 32.7 0.3 . 1 80 GLN 7 11 15 6 40.0 0.7 . 1 81 ALA 3 15 12 7 58.3 1.8 >sigma 1 82 CYS 4 11 16 4 25.0 -0.1 . 1 83 SER 4 11 7 2 28.6 0.1 . 1 84 HIS 6 13 14 5 35.7 0.5 . 1 85 ASP 4 12 13 9 69.2 2.4 >sigma 1 86 PRO 5 11 16 8 50.0 1.3 >sigma 1 87 LEU 7 14 16 8 50.0 1.3 >sigma 1 88 SER 4 17 19 9 47.4 1.2 >sigma 1 89 PRO 5 0 8 0 0.0 -1.6 >sigma 1 90 ASP 4 9 11 4 36.4 0.5 . 1 91 GLY 3 5 6 1 16.7 -0.6 . 1 92 LEU 7 19 21 10 47.6 1.2 >sigma 1 93 SER 4 8 13 5 38.5 0.7 . 1 94 GLU 5 4 18 2 11.1 -0.9 . 1 95 TYR 6 12 34 7 20.6 -0.4 . 1 96 TYR 6 20 32 8 25.0 -0.1 . 1 97 PHE 7 14 25 3 12.0 -0.9 . 1 98 LYS 7 8 25 1 4.0 -1.4 >sigma 1 99 MET 6 16 28 7 25.0 -0.1 . 1 100 SER 4 6 7 4 57.1 1.7 >sigma 1 101 SER 4 3 7 2 28.6 0.1 . 1 102 ARG 7 0 9 0 0.0 -1.6 >sigma 1 103 ARG 7 2 9 2 22.2 -0.3 . 1 104 MET 6 4 13 3 23.1 -0.2 . 1 105 ARG 7 0 9 0 0.0 -1.6 >sigma 1 106 CYS 4 3 8 1 12.5 -0.9 . 1 107 LYS 7 18 37 11 29.7 0.1 . 1 108 GLU 5 10 26 4 15.4 -0.7 . 1 109 VAL 5 22 47 13 27.7 0.0 . 1 110 GLN 7 8 31 5 16.1 -0.6 . 1 111 VAL 5 20 40 9 22.5 -0.3 . 1 112 ILE 6 10 38 8 21.1 -0.4 . 1 113 PRO 5 3 37 3 8.1 -1.1 >sigma 1 114 TRP 10 10 18 0 0.0 -1.6 >sigma 1 115 VAL 5 15 20 5 25.0 -0.1 . 1 116 LEU 7 14 21 6 28.6 0.1 . 1 117 ALA 3 12 13 6 46.2 1.1 >sigma 1 118 ASP 4 3 8 2 25.0 -0.1 . 1 119 SER 4 1 9 0 0.0 -1.6 >sigma 1 120 ASN 6 10 15 5 33.3 0.4 . 1 121 PHE 7 16 26 8 30.8 0.2 . 1 122 VAL 5 29 33 13 39.4 0.7 . 1 123 ARG 7 14 13 5 38.5 0.7 . 1 124 SER 4 17 15 6 40.0 0.7 . 1 125 PRO 5 0 7 0 0.0 -1.6 >sigma 1 126 SER 4 0 7 0 0.0 -1.6 >sigma 1 127 GLN 7 0 9 0 0.0 -1.6 >sigma 1 128 ARG 7 1 9 0 0.0 -1.6 >sigma 1 129 LEU 7 20 21 9 42.9 0.9 . 1 130 ASP 4 7 10 4 40.0 0.7 . 1 131 PRO 5 2 8 0 0.0 -1.6 >sigma 1 132 SER 4 3 10 2 20.0 -0.4 . 1 133 ARG 7 5 18 2 11.1 -0.9 . 1 134 THR 4 18 14 5 35.7 0.5 . 1 135 VAL 5 18 33 9 27.3 0.0 . 1 136 PHE 7 17 29 8 27.6 0.0 . 1 137 VAL 5 15 43 11 25.6 -0.1 . 1 138 GLY 3 6 8 3 37.5 0.6 . 1 139 ALA 3 2 9 1 11.1 -0.9 . 1 140 LEU 7 3 15 0 0.0 -1.6 >sigma 1 141 HIS 6 1 12 1 8.3 -1.1 >sigma 1 142 GLY 3 0 6 0 0.0 -1.6 >sigma 1 143 MET 6 10 10 4 40.0 0.7 . 1 144 LEU 7 19 32 9 28.1 0.1 . 1 145 ASN 6 7 16 3 18.8 -0.5 . 1 146 ALA 3 15 28 8 28.6 0.1 . 1 147 GLU 5 7 22 4 18.2 -0.5 . 1 148 ALA 3 17 29 8 27.6 0.0 . 1 149 LEU 7 16 39 7 17.9 -0.5 . 1 150 ALA 3 25 32 13 40.6 0.8 . 1 151 ALA 3 18 21 10 47.6 1.2 >sigma 1 152 ILE 6 30 47 20 42.6 0.9 . 1 153 LEU 7 17 51 10 19.6 -0.4 . 1 154 ASN 6 9 14 3 21.4 -0.3 . 1 155 ASP 4 14 12 5 41.7 0.8 . 1 156 LEU 7 29 34 15 44.1 1.0 . 1 157 PHE 7 13 24 5 20.8 -0.4 . 1 158 GLY 3 2 8 0 0.0 -1.6 >sigma 1 159 GLY 3 5 6 1 16.7 -0.6 . 1 160 VAL 5 22 41 10 24.4 -0.2 . 1 161 VAL 5 34 33 16 48.5 1.2 >sigma 1 162 TYR 6 38 38 18 47.4 1.2 >sigma 1 163 ALA 3 28 33 11 33.3 0.4 . 1 164 GLY 3 14 18 7 38.9 0.7 . 1 165 ILE 6 20 24 6 25.0 -0.1 . 1 166 ASP 4 9 9 4 44.4 1.0 >sigma 1 167 THR 4 11 12 4 33.3 0.4 . 1 168 ASP 4 6 7 2 28.6 0.1 . 1 169 LYS 7 0 7 0 0.0 -1.6 >sigma 1 170 HIS 6 5 9 3 33.3 0.4 . 1 171 LYS 7 3 6 2 33.3 0.4 . 1 172 TYR 6 2 7 1 14.3 -0.8 . 1 173 PRO 5 1 11 0 0.0 -1.6 >sigma 1 174 ILE 6 14 17 5 29.4 0.1 . 1 175 GLY 3 7 11 5 45.5 1.1 >sigma 1 176 SER 4 10 12 3 25.0 -0.1 . 1 177 GLY 3 4 16 3 18.8 -0.5 . 1 178 ARG 7 13 20 6 30.0 0.2 . 1 179 VAL 5 28 43 14 32.6 0.3 . 1 180 THR 4 30 37 18 48.6 1.2 >sigma 1 181 PHE 7 23 56 10 17.9 -0.5 . 1 182 ASN 6 21 15 10 66.7 2.3 >sigma 1 183 ASN 6 11 15 2 13.3 -0.8 . 1 184 GLN 7 0 15 0 0.0 -1.6 >sigma 1 185 ARG 7 11 19 7 36.8 0.6 . 1 186 SER 4 9 24 6 25.0 -0.1 . 1 187 TYR 6 29 47 17 36.2 0.5 . 1 188 LEU 7 32 36 14 38.9 0.7 . 1 189 LYS 7 25 35 12 34.3 0.4 . 1 190 ALA 3 26 30 14 46.7 1.1 >sigma 1 191 VAL 5 34 51 14 27.5 0.0 . 1 192 SER 4 33 27 11 40.7 0.8 . 1 193 ALA 3 27 22 10 45.5 1.1 >sigma 1 194 ALA 3 22 30 10 33.3 0.4 . 1 195 PHE 7 13 11 4 36.4 0.5 . 1 196 VAL 5 22 34 8 23.5 -0.2 . 1 197 GLU 5 8 20 5 25.0 -0.1 . 1 198 ILE 6 33 43 17 39.5 0.7 . 1 199 LYS 7 29 30 14 46.7 1.1 >sigma 1 200 THR 4 23 26 9 34.6 0.4 . 1 201 THR 4 1 8 1 12.5 -0.9 . 1 202 LYS 7 10 5 3 60.0 1.9 >sigma 1 203 PHE 7 30 28 12 42.9 0.9 . 1 204 THR 4 24 16 8 50.0 1.3 >sigma 1 205 LYS 7 23 51 9 17.6 -0.6 . 1 206 LYS 7 9 24 2 8.3 -1.1 >sigma 1 207 VAL 5 17 28 6 21.4 -0.3 . 1 208 GLN 7 6 14 4 28.6 0.1 . 1 209 ILE 6 22 47 5 10.6 -1.0 . 1 210 ASP 4 8 17 5 29.4 0.1 . 1 211 PRO 5 0 13 0 0.0 -1.6 >sigma 1 212 TYR 6 7 17 2 11.8 -0.9 . 1 213 LEU 7 0 4 0 0.0 -1.6 >sigma 2 1 U 8 19 35 11 31.4 0.2 . 2 2 U 8 13 20 6 30.0 0.2 . 2 3 U 8 18 32 10 31.3 0.2 . 2 4 U 8 13 18 9 50.0 1.3 >sigma 2 5 A 10 8 10 4 40.0 0.7 . stop_ save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 12:43:45 AM GMT (wattos1)