NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
639335 | 6nui | 27151 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6nui save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 198 _NOE_completeness_stats.Total_atom_count 3077 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1078 _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 36.2 _NOE_completeness_stats.Constraint_unexpanded_count 2428 _NOE_completeness_stats.Constraint_count 2428 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2747 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 57 _NOE_completeness_stats.Constraint_intraresidue_count 663 _NOE_completeness_stats.Constraint_surplus_count 148 _NOE_completeness_stats.Constraint_observed_count 1560 _NOE_completeness_stats.Constraint_expected_count 2625 _NOE_completeness_stats.Constraint_matched_count 950 _NOE_completeness_stats.Constraint_unmatched_count 610 _NOE_completeness_stats.Constraint_exp_nonobs_count 1675 _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 575 810 373 46.0 1.0 >sigma medium-range 424 667 218 32.7 -0.4 . long-range 561 1148 359 31.3 -0.6 . 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 1 0 0 0 0 1 0 0 0 . 0 50.0 50.0 shell 2.00 2.50 220 124 0 5 55 34 19 6 5 0 . 0 56.4 56.3 shell 2.50 3.00 554 318 0 0 48 146 77 36 9 2 . 0 57.4 57.1 shell 3.00 3.50 646 219 0 0 13 60 79 56 10 1 . 0 33.9 46.6 shell 3.50 4.00 1203 288 0 0 2 31 105 106 37 6 . 1 23.9 36.2 shell 4.00 4.50 1783 294 0 0 0 8 65 129 70 21 . 1 16.5 28.2 shell 4.50 5.00 2524 196 0 0 0 0 8 63 87 37 . 1 7.8 20.8 shell 5.00 5.50 3158 98 0 0 0 0 1 7 44 46 . 0 3.1 15.2 shell 5.50 6.00 3721 21 0 0 0 0 0 1 15 5 . 0 0.6 11.3 shell 6.00 6.50 4027 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7 shell 6.50 7.00 4312 1 0 0 0 0 0 1 0 0 . 0 0.0 7.0 shell 7.00 7.50 4811 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 shell 7.50 8.00 5089 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 8.00 8.50 5688 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1 shell 8.50 9.00 6019 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6 sums . . 43757 1560 0 5 118 279 355 405 277 118 . 3 . . 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 HIS 6 0 3 0 0.0 -2.1 >sigma 1 2 MET 6 0 7 0 0.0 -2.1 >sigma 1 3 SER 4 1 8 1 12.5 -1.3 >sigma 1 4 GLY 3 1 7 1 14.3 -1.2 >sigma 1 5 PRO 5 2 38 2 5.3 -1.8 >sigma 1 6 ARG 7 6 28 5 17.9 -1.0 >sigma 1 7 PRO 5 10 34 6 17.6 -1.1 >sigma 1 8 VAL 5 26 48 15 31.3 -0.3 . 1 9 VAL 5 30 57 23 40.4 0.3 . 1 10 LEU 7 24 46 12 26.1 -0.6 . 1 11 SER 4 20 25 12 48.0 0.7 . 1 12 GLY 3 7 15 3 20.0 -0.9 . 1 13 PRO 5 5 29 1 3.4 -1.9 >sigma 1 14 SER 4 1 7 1 14.3 -1.2 >sigma 1 15 GLY 3 2 8 1 12.5 -1.3 >sigma 1 16 ALA 3 12 25 9 36.0 0.0 . 1 17 GLY 3 8 15 6 40.0 0.2 . 1 18 LYS 7 21 37 14 37.8 0.1 . 1 19 SER 4 7 14 6 42.9 0.4 . 1 20 THR 4 15 25 11 44.0 0.5 . 1 21 LEU 7 19 53 13 24.5 -0.7 . 1 22 LEU 7 6 36 2 5.6 -1.8 >sigma 1 23 LYS 7 12 31 9 29.0 -0.4 . 1 24 ARG 7 13 39 8 20.5 -0.9 . 1 25 LEU 7 22 55 16 29.1 -0.4 . 1 26 LEU 7 15 38 8 21.1 -0.9 . 1 27 GLN 7 8 20 5 25.0 -0.6 . 1 28 GLU 5 5 12 3 25.0 -0.6 . 1 29 HIS 6 15 32 8 25.0 -0.6 . 1 30 SER 4 5 7 2 28.6 -0.4 . 1 31 GLY 3 0 4 0 0.0 -2.1 >sigma 1 32 ILE 6 34 46 19 41.3 0.3 . 1 33 PHE 7 41 60 28 46.7 0.6 . 1 34 GLY 3 14 15 11 73.3 2.2 >sigma 1 35 PHE 7 21 25 12 48.0 0.7 . 1 36 SER 4 17 21 12 57.1 1.2 >sigma 1 37 VAL 5 32 33 19 57.6 1.3 >sigma 1 38 SER 4 16 13 8 61.5 1.5 >sigma 1 39 HIS 6 24 32 15 46.9 0.6 . 1 40 THR 4 39 36 26 72.2 2.1 >sigma 1 41 THR 4 30 33 17 51.5 0.9 . 1 42 ARG 7 12 34 8 23.5 -0.7 . 1 43 ASN 6 6 7 4 57.1 1.2 >sigma 1 44 PRO 5 2 17 1 5.9 -1.7 >sigma 1 45 ARG 7 7 22 4 18.2 -1.0 >sigma 1 46 PRO 5 1 9 0 0.0 -2.1 >sigma 1 47 GLY 3 1 6 1 16.7 -1.1 >sigma 1 48 GLU 5 8 28 6 21.4 -0.8 . 1 49 GLU 5 10 21 6 28.6 -0.4 . 1 50 ASN 6 9 18 6 33.3 -0.1 . 1 51 GLY 3 17 16 10 62.5 1.6 >sigma 1 52 LYS 7 17 22 10 45.5 0.6 . 1 53 ASP 4 13 21 9 42.9 0.4 . 1 54 TYR 6 32 41 21 51.2 0.9 . 1 55 TYR 6 33 42 24 57.1 1.2 >sigma 1 56 PHE 7 23 54 13 24.1 -0.7 . 1 57 VAL 5 26 38 19 50.0 0.8 . 1 58 THR 4 16 19 11 57.9 1.3 >sigma 1 59 ARG 7 19 45 14 31.1 -0.3 . 1 60 GLU 5 12 18 7 38.9 0.2 . 1 61 VAL 5 21 31 13 41.9 0.4 . 1 62 MET 6 28 55 23 41.8 0.4 . 1 63 GLN 7 28 33 16 48.5 0.7 . 1 64 ARG 7 10 14 5 35.7 -0.0 . 1 65 ASP 4 18 15 8 53.3 1.0 >sigma 1 66 ILE 6 42 50 26 52.0 0.9 . 1 67 ALA 3 13 13 6 46.2 0.6 . 1 68 ALA 3 12 11 6 54.5 1.1 >sigma 1 69 GLY 3 5 13 4 30.8 -0.3 . 1 70 ASP 4 10 22 6 27.3 -0.5 . 1 71 PHE 7 24 34 15 44.1 0.5 . 1 72 ILE 6 16 32 10 31.3 -0.3 . 1 73 GLU 5 19 23 11 47.8 0.7 . 1 74 HIS 6 20 25 15 60.0 1.4 >sigma 1 75 ALA 3 18 14 11 78.6 2.5 >sigma 1 76 GLU 5 15 18 8 44.4 0.5 . 1 77 PHE 7 11 17 7 41.2 0.3 . 1 78 SER 4 0 6 0 0.0 -2.1 >sigma 1 79 GLY 3 2 10 2 20.0 -0.9 . 1 80 ASN 6 14 16 6 37.5 0.1 . 1 81 LEU 7 45 53 25 47.2 0.7 . 1 82 TYR 6 28 35 19 54.3 1.1 >sigma 1 83 GLY 3 17 17 12 70.6 2.0 >sigma 1 84 THR 4 18 26 13 50.0 0.8 . 1 85 SER 4 5 21 4 19.0 -1.0 . 1 86 LYS 7 4 15 3 20.0 -0.9 . 1 87 VAL 5 15 21 9 42.9 0.4 . 1 88 ALA 3 28 33 16 48.5 0.7 . 1 89 VAL 5 11 38 6 15.8 -1.2 >sigma 1 90 GLN 7 11 22 8 36.4 0.0 . 1 91 ALA 3 20 19 10 52.6 1.0 . 1 92 VAL 5 31 46 24 52.2 1.0 . 1 93 GLN 7 9 23 5 21.7 -0.8 . 1 94 ALA 3 7 13 5 38.5 0.2 . 1 95 MET 6 17 25 13 52.0 0.9 . 1 96 ASN 6 3 9 3 33.3 -0.1 . 1 97 ARG 7 15 33 12 36.4 0.0 . 1 98 ILE 6 26 62 20 32.3 -0.2 . 1 99 CYS 4 11 24 8 33.3 -0.1 . 1 100 VAL 5 35 44 22 50.0 0.8 . 1 101 LEU 7 21 32 9 28.1 -0.4 . 1 102 ASP 4 23 12 8 66.7 1.8 >sigma 1 103 VAL 5 37 36 23 63.9 1.6 >sigma 1 104 ASP 4 13 13 9 69.2 1.9 >sigma 1 105 LEU 7 22 40 12 30.0 -0.3 . 1 106 GLN 7 14 19 9 47.4 0.7 . 1 107 GLY 3 20 21 12 57.1 1.2 >sigma 1 108 VAL 5 38 49 22 44.9 0.5 . 1 109 ARG 7 16 39 10 25.6 -0.6 . 1 110 ASN 6 11 18 8 44.4 0.5 . 1 111 ILE 6 21 46 13 28.3 -0.4 . 1 112 LYS 7 9 28 3 10.7 -1.5 >sigma 1 113 ALA 3 5 12 4 33.3 -0.1 . 1 114 THR 4 17 22 8 36.4 0.0 . 1 115 ASP 4 0 7 0 0.0 -2.1 >sigma 1 116 LEU 7 8 31 4 12.9 -1.3 >sigma 1 117 ARG 7 0 7 0 0.0 -2.1 >sigma 1 118 PRO 5 11 35 7 20.0 -0.9 . 1 119 ILE 6 16 42 9 21.4 -0.8 . 1 120 TYR 6 34 42 22 52.4 1.0 . 1 121 ILE 6 26 63 19 30.2 -0.3 . 1 122 SER 4 17 28 9 32.1 -0.2 . 1 123 VAL 5 25 44 15 34.1 -0.1 . 1 124 GLN 7 31 42 16 38.1 0.1 . 1 125 PRO 5 12 41 8 19.5 -0.9 . 1 126 PRO 5 12 26 7 26.9 -0.5 . 1 127 SER 4 15 21 12 57.1 1.2 >sigma 1 128 LEU 7 17 41 13 31.7 -0.2 . 1 129 HIS 6 7 14 6 42.9 0.4 . 1 130 VAL 5 18 34 15 44.1 0.5 . 1 131 LEU 7 16 45 10 22.2 -0.8 . 1 132 GLU 5 19 31 15 48.4 0.7 . 1 133 GLN 7 10 18 7 38.9 0.2 . 1 134 ARG 7 5 19 3 15.8 -1.2 >sigma 1 135 LEU 7 15 42 9 21.4 -0.8 . 1 136 ARG 7 16 24 7 29.2 -0.4 . 1 137 GLN 7 7 12 3 25.0 -0.6 . 1 138 ARG 7 12 25 8 32.0 -0.2 . 1 139 ASN 6 7 9 3 33.3 -0.1 . 1 140 THR 4 11 16 7 43.8 0.5 . 1 141 GLU 5 11 24 6 25.0 -0.6 . 1 142 THR 4 17 17 12 70.6 2.0 >sigma 1 143 GLU 5 7 14 5 35.7 -0.0 . 1 144 GLU 5 12 14 10 71.4 2.1 >sigma 1 145 SER 4 12 18 10 55.6 1.1 >sigma 1 146 LEU 7 14 43 10 23.3 -0.7 . 1 147 VAL 5 24 24 13 54.2 1.1 >sigma 1 148 LYS 7 11 19 6 31.6 -0.2 . 1 149 ARG 7 20 23 9 39.1 0.2 . 1 150 LEU 7 21 35 12 34.3 -0.1 . 1 151 ALA 3 15 17 5 29.4 -0.4 . 1 152 ALA 3 5 15 2 13.3 -1.3 >sigma 1 153 ALA 3 12 27 7 25.9 -0.6 . 1 154 GLN 7 23 26 14 53.8 1.0 >sigma 1 155 ALA 3 10 13 5 38.5 0.2 . 1 156 ASP 4 15 25 9 36.0 0.0 . 1 157 MET 6 17 34 11 32.4 -0.2 . 1 158 GLU 5 8 18 4 22.2 -0.8 . 1 159 SER 4 11 23 7 30.4 -0.3 . 1 160 SER 4 19 24 7 29.2 -0.4 . 1 161 LYS 7 10 16 6 37.5 0.1 . 1 162 GLU 5 25 27 13 48.1 0.7 . 1 163 PRO 5 7 9 4 44.4 0.5 . 1 164 GLY 3 1 9 1 11.1 -1.4 >sigma 1 165 LEU 7 27 50 13 26.0 -0.6 . 1 166 PHE 7 31 56 18 32.1 -0.2 . 1 167 ASP 4 16 19 10 52.6 1.0 . 1 168 VAL 5 34 33 19 57.6 1.3 >sigma 1 169 VAL 5 23 29 14 48.3 0.7 . 1 170 ILE 6 37 54 21 38.9 0.2 . 1 171 ILE 6 31 30 16 53.3 1.0 >sigma 1 172 ASN 6 18 27 10 37.0 0.1 . 1 173 ASP 4 12 19 9 47.4 0.7 . 1 174 SER 4 18 17 10 58.8 1.3 >sigma 1 175 LEU 7 12 35 6 17.1 -1.1 >sigma 1 176 ASP 4 11 19 8 42.1 0.4 . 1 177 GLN 7 26 22 15 68.2 1.9 >sigma 1 178 ALA 3 23 30 13 43.3 0.4 . 1 179 TYR 6 37 54 23 42.6 0.4 . 1 180 ALA 3 25 16 10 62.5 1.6 >sigma 1 181 GLU 5 14 24 9 37.5 0.1 . 1 182 LEU 7 22 57 12 21.1 -0.9 . 1 183 LYS 7 21 29 14 48.3 0.7 . 1 184 GLU 5 8 16 5 31.3 -0.3 . 1 185 ALA 3 22 22 12 54.5 1.1 >sigma 1 186 LEU 7 26 60 12 20.0 -0.9 . 1 187 SER 4 14 17 5 29.4 -0.4 . 1 188 GLU 5 4 15 3 20.0 -0.9 . 1 189 GLU 5 12 38 6 15.8 -1.2 >sigma 1 190 ILE 6 29 54 15 27.8 -0.5 . 1 191 LYS 7 7 20 5 25.0 -0.6 . 1 192 LYS 7 9 26 5 19.2 -1.0 . 1 193 ALA 3 22 27 11 40.7 0.3 . 1 194 GLN 7 25 24 13 54.2 1.1 >sigma 1 195 ARG 7 8 8 5 62.5 1.6 >sigma 1 196 THR 4 3 7 2 28.6 -0.4 . 1 197 GLY 3 0 7 0 0.0 -2.1 >sigma 1 198 ALA 3 0 3 0 0.0 -2.1 >sigma stop_ save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 9:06:18 AM GMT (wattos1)