NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
558562 | 4b6v | 18663 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_4b6v save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 207 _NOE_completeness_stats.Total_atom_count 3055 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1073 _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 39.4 _NOE_completeness_stats.Constraint_unexpanded_count 2349 _NOE_completeness_stats.Constraint_count 2349 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1999 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 124 _NOE_completeness_stats.Constraint_intraresidue_count 12 _NOE_completeness_stats.Constraint_surplus_count 49 _NOE_completeness_stats.Constraint_observed_count 2164 _NOE_completeness_stats.Constraint_expected_count 1969 _NOE_completeness_stats.Constraint_matched_count 776 _NOE_completeness_stats.Constraint_unmatched_count 1388 _NOE_completeness_stats.Constraint_exp_nonobs_count 1193 _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 653 761 266 35.0 -0.9 . medium-range 646 442 202 45.7 0.9 . long-range 865 766 308 40.2 -0.0 . 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 13 10 0 0 0 0 0 0 0 4 . 6 76.9 76.9 shell 2.00 2.50 231 74 0 0 0 0 0 0 0 37 . 37 32.0 34.4 shell 2.50 3.00 374 184 0 0 0 0 0 0 0 110 . 74 49.2 43.4 shell 3.00 3.50 515 211 0 0 0 0 0 0 0 102 . 109 41.0 42.3 shell 3.50 4.00 836 297 0 0 0 0 0 0 0 157 . 140 35.5 39.4 shell 4.00 4.50 1427 374 0 0 0 0 0 0 0 205 . 169 26.2 33.9 shell 4.50 5.00 2034 371 0 0 0 0 0 0 0 170 . 201 18.2 28.0 shell 5.00 5.50 2471 353 0 0 0 0 0 0 0 184 . 169 14.3 23.7 shell 5.50 6.00 2914 170 0 0 0 0 0 0 0 52 . 118 5.8 18.9 shell 6.00 6.50 3203 77 0 0 0 0 0 0 0 0 . 77 2.4 15.1 shell 6.50 7.00 3537 31 0 0 0 0 0 0 0 0 . 31 0.9 12.3 shell 7.00 7.50 3740 11 0 0 0 0 0 0 0 0 . 11 0.3 10.2 shell 7.50 8.00 4149 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5 shell 8.00 8.50 4594 1 0 0 0 0 0 0 0 0 . 1 0.0 7.2 shell 8.50 9.00 4844 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 sums . . 34882 2164 0 0 0 0 0 0 0 1,021 . 1,143 . . 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 7 6 3 50.0 0.7 . 1 2 ALA 3 4 9 2 22.2 -0.8 . 1 3 LEU 7 3 10 1 10.0 -1.4 >sigma 1 4 PRO 5 0 11 0 0.0 -1.9 >sigma 1 5 PRO 5 0 11 0 0.0 -1.9 >sigma 1 6 ALA 3 0 9 0 0.0 -1.9 >sigma 1 7 ALA 3 0 5 0 0.0 -1.9 >sigma 1 8 ALA 3 0 6 0 0.0 -1.9 >sigma 1 9 PRO 5 0 7 0 0.0 -1.9 >sigma 1 10 PRO 5 0 8 0 0.0 -1.9 >sigma 1 11 GLY 3 0 7 0 0.0 -1.9 >sigma 1 12 ALA 3 3 5 1 20.0 -0.9 . 1 13 ASN 6 13 6 3 50.0 0.7 . 1 14 GLU 5 5 9 3 33.3 -0.2 . 1 15 PRO 5 3 7 1 14.3 -1.2 >sigma 1 16 LEU 7 19 7 1 14.3 -1.2 >sigma 1 17 ASP 4 23 10 2 20.0 -0.9 . 1 18 LYS 7 7 11 2 18.2 -1.0 . 1 19 ALA 3 12 14 3 21.4 -0.8 . 1 20 LEU 7 39 22 9 40.9 0.2 . 1 21 SER 4 16 15 4 26.7 -0.5 . 1 22 ALA 3 12 9 2 22.2 -0.8 . 1 23 LEU 7 29 26 11 42.3 0.3 . 1 24 PRO 5 5 16 4 25.0 -0.6 . 1 25 PRO 5 0 7 0 0.0 -1.9 >sigma 1 26 GLU 5 3 12 0 0.0 -1.9 >sigma 1 27 PRO 5 1 8 0 0.0 -1.9 >sigma 1 28 GLY 3 3 7 2 28.6 -0.4 . 1 29 GLY 3 14 16 5 31.3 -0.3 . 1 30 VAL 5 11 10 3 30.0 -0.3 . 1 31 PRO 5 6 13 2 15.4 -1.1 >sigma 1 32 LEU 7 40 37 15 40.5 0.2 . 1 33 HIS 6 14 7 5 71.4 1.8 >sigma 1 34 SER 4 13 13 5 38.5 0.1 . 1 35 PRO 5 0 15 0 0.0 -1.9 >sigma 1 36 TRP 10 24 38 7 18.4 -0.9 . 1 37 THR 4 36 27 18 66.7 1.5 >sigma 1 38 PHE 7 23 34 8 23.5 -0.7 . 1 39 TRP 10 62 46 24 52.2 0.8 . 1 40 LEU 7 61 40 23 57.5 1.1 >sigma 1 41 ASP 4 36 14 11 78.6 2.2 >sigma 1 42 ARG 7 31 20 6 30.0 -0.3 . 1 43 SER 4 21 10 5 50.0 0.7 . 1 44 LEU 7 24 12 5 41.7 0.3 . 1 45 PRO 5 2 9 2 22.2 -0.8 . 1 46 GLY 3 1 5 1 20.0 -0.9 . 1 47 ALA 3 20 12 7 58.3 1.1 >sigma 1 48 THR 4 20 16 10 62.5 1.3 >sigma 1 49 ALA 3 10 11 3 27.3 -0.5 . 1 50 ALA 3 9 16 6 37.5 0.0 . 1 51 GLU 5 46 24 17 70.8 1.8 >sigma 1 52 CYS 4 27 19 11 57.9 1.1 >sigma 1 53 ALA 3 21 14 9 64.3 1.4 >sigma 1 54 SER 4 26 12 7 58.3 1.1 >sigma 1 55 ASN 6 56 23 13 56.5 1.0 >sigma 1 56 LEU 7 60 24 17 70.8 1.8 >sigma 1 57 LYS 7 27 12 4 33.3 -0.2 . 1 58 LYS 7 28 20 8 40.0 0.2 . 1 59 ILE 6 32 21 12 57.1 1.1 >sigma 1 60 TYR 6 27 12 8 66.7 1.5 >sigma 1 61 THR 4 27 15 10 66.7 1.5 >sigma 1 62 VAL 5 11 12 5 41.7 0.3 . 1 63 GLN 7 22 19 4 21.1 -0.8 . 1 64 THR 4 39 29 14 48.3 0.6 . 1 65 VAL 5 26 20 9 45.0 0.4 . 1 66 GLN 7 38 25 13 52.0 0.8 . 1 67 ILE 6 32 23 9 39.1 0.1 . 1 68 PHE 7 28 37 8 21.6 -0.8 . 1 69 TRP 10 37 29 11 37.9 0.1 . 1 70 SER 4 25 20 7 35.0 -0.1 . 1 71 VAL 5 22 12 4 33.3 -0.2 . 1 72 TYR 6 38 26 9 34.6 -0.1 . 1 73 ASN 6 19 16 7 43.8 0.4 . 1 74 ASN 6 30 17 7 41.2 0.2 . 1 75 ILE 6 16 15 7 46.7 0.5 . 1 76 PRO 5 1 15 0 0.0 -1.9 >sigma 1 77 PRO 5 7 19 4 21.1 -0.8 . 1 78 VAL 5 15 20 10 50.0 0.7 . 1 79 THR 4 25 24 16 66.7 1.5 >sigma 1 80 SER 4 17 17 8 47.1 0.5 . 1 81 LEU 7 51 39 21 53.8 0.9 . 1 82 PRO 5 14 12 5 41.7 0.3 . 1 83 LEU 7 13 15 7 46.7 0.5 . 1 84 ARG 7 10 9 3 33.3 -0.2 . 1 85 CYS 4 32 23 9 39.1 0.1 . 1 86 SER 4 21 17 11 64.7 1.4 >sigma 1 87 TYR 6 41 34 19 55.9 1.0 . 1 88 HIS 6 18 15 6 40.0 0.2 . 1 89 LEU 7 37 35 14 40.0 0.2 . 1 90 MET 6 29 30 10 33.3 -0.2 . 1 91 ARG 7 11 22 4 18.2 -1.0 . 1 92 GLY 3 7 7 3 42.9 0.3 . 1 93 GLU 5 16 18 3 16.7 -1.0 >sigma 1 94 ARG 7 13 8 3 37.5 0.0 . 1 95 ARG 7 7 8 2 25.0 -0.6 . 1 96 PRO 5 2 36 2 5.6 -1.6 >sigma 1 97 LEU 7 22 13 4 30.8 -0.3 . 1 98 TRP 10 19 12 5 41.7 0.3 . 1 99 GLU 5 16 13 4 30.8 -0.3 . 1 100 GLU 5 28 29 8 27.6 -0.5 . 1 101 GLU 5 15 11 6 54.5 0.9 . 1 102 SER 4 12 18 7 38.9 0.1 . 1 103 ASN 6 20 26 7 26.9 -0.5 . 1 104 ALA 3 33 17 9 52.9 0.8 . 1 105 LYS 7 29 35 12 34.3 -0.1 . 1 106 GLY 3 19 17 8 47.1 0.5 . 1 107 GLY 3 22 20 9 45.0 0.4 . 1 108 VAL 5 17 12 4 33.3 -0.2 . 1 109 TRP 10 43 50 22 44.0 0.4 . 1 110 LYS 7 19 28 1 3.6 -1.7 >sigma 1 111 MET 6 32 29 9 31.0 -0.3 . 1 112 LYS 7 26 35 6 17.1 -1.0 >sigma 1 113 VAL 5 11 10 1 10.0 -1.4 >sigma 1 114 PRO 5 9 28 5 17.9 -1.0 . 1 115 LYS 7 11 35 7 20.0 -0.9 . 1 116 ASP 4 5 18 2 11.1 -1.3 >sigma 1 117 SER 4 11 16 5 31.3 -0.3 . 1 118 THR 4 29 29 14 48.3 0.6 . 1 119 SER 4 12 22 8 36.4 -0.0 . 1 120 THR 4 28 23 14 60.9 1.2 >sigma 1 121 VAL 5 22 20 12 60.0 1.2 >sigma 1 122 TRP 10 25 44 8 18.2 -1.0 . 1 123 LYS 7 41 36 14 38.9 0.1 . 1 124 GLU 5 32 30 16 53.3 0.9 . 1 125 LEU 7 51 35 20 57.1 1.1 >sigma 1 126 LEU 7 64 46 21 45.7 0.5 . 1 127 LEU 7 46 24 13 54.2 0.9 . 1 128 ALA 3 43 33 20 60.6 1.2 >sigma 1 129 THR 4 40 27 15 55.6 1.0 . 1 130 ILE 6 40 21 10 47.6 0.6 . 1 131 GLY 3 24 15 10 66.7 1.5 >sigma 1 132 GLU 5 7 11 4 36.4 -0.0 . 1 133 GLN 7 46 36 23 63.9 1.4 >sigma 1 134 PHE 7 67 48 31 64.6 1.4 >sigma 1 135 THR 4 23 22 9 40.9 0.2 . 1 136 ASP 4 9 12 5 41.7 0.3 . 1 137 CYS 4 25 24 8 33.3 -0.2 . 1 138 ALA 3 30 25 15 60.0 1.2 >sigma 1 139 ALA 3 27 26 16 61.5 1.3 >sigma 1 140 ALA 3 14 8 4 50.0 0.7 . 1 141 ASP 4 16 15 7 46.7 0.5 . 1 142 ASP 4 29 31 16 51.6 0.8 . 1 143 GLU 5 23 16 8 50.0 0.7 . 1 144 ILE 6 35 19 10 52.6 0.8 . 1 145 ILE 6 28 13 4 30.8 -0.3 . 1 146 GLY 3 24 17 7 41.2 0.2 . 1 147 VAL 5 27 16 9 56.3 1.0 >sigma 1 148 SER 4 16 23 6 26.1 -0.6 . 1 149 VAL 5 16 11 3 27.3 -0.5 . 1 150 SER 4 14 10 5 50.0 0.7 . 1 151 VAL 5 17 8 5 62.5 1.3 >sigma 1 152 ARG 7 15 15 7 46.7 0.5 . 1 153 ASP 4 13 9 5 55.6 1.0 . 1 154 ARG 7 9 11 2 18.2 -1.0 . 1 155 GLU 5 18 25 10 40.0 0.2 . 1 156 ASP 4 23 24 10 41.7 0.3 . 1 157 VAL 5 17 14 8 57.1 1.1 >sigma 1 158 VAL 5 15 9 4 44.4 0.4 . 1 159 GLN 7 24 38 7 18.4 -0.9 . 1 160 VAL 5 13 13 6 46.2 0.5 . 1 161 TRP 10 26 28 9 32.1 -0.2 . 1 162 ASN 6 25 26 7 26.9 -0.5 . 1 163 VAL 5 20 13 7 53.8 0.9 . 1 164 ASN 6 36 44 17 38.6 0.1 . 1 165 ALA 3 37 34 19 55.9 1.0 . 1 166 SER 4 23 25 8 32.0 -0.2 . 1 167 LEU 7 48 49 22 44.9 0.4 . 1 168 VAL 5 22 16 11 68.8 1.7 >sigma 1 169 GLY 3 12 8 4 50.0 0.7 . 1 170 GLU 5 15 9 5 55.6 1.0 . 1 171 ALA 3 35 20 13 65.0 1.5 >sigma 1 172 THR 4 31 23 13 56.5 1.0 >sigma 1 173 VAL 5 30 18 8 44.4 0.4 . 1 174 LEU 7 46 33 15 45.5 0.4 . 1 175 GLU 5 33 21 16 76.2 2.0 >sigma 1 176 LYS 7 38 55 22 40.0 0.2 . 1 177 ILE 6 34 25 13 52.0 0.8 . 1 178 HIS 6 28 17 8 47.1 0.5 . 1 179 GLN 7 35 20 12 60.0 1.2 >sigma 1 180 LEU 7 40 34 12 35.3 -0.1 . 1 181 LEU 7 58 41 18 43.9 0.4 . 1 182 PRO 5 6 14 3 21.4 -0.8 . 1 183 HIS 6 20 14 6 42.9 0.3 . 1 184 ILE 6 43 28 14 50.0 0.7 . 1 185 ALA 3 12 10 4 40.0 0.2 . 1 186 PHE 7 41 21 9 42.9 0.3 . 1 187 LYS 7 12 24 3 12.5 -1.3 >sigma 1 188 ALA 3 18 20 9 45.0 0.4 . 1 189 VAL 5 11 8 3 37.5 0.0 . 1 190 PHE 7 17 15 7 46.7 0.5 . 1 191 TYR 6 16 23 7 30.4 -0.3 . 1 192 LYS 7 13 14 2 14.3 -1.2 >sigma 1 193 PRO 5 0 24 0 0.0 -1.9 >sigma 1 194 HIS 6 13 13 5 38.5 0.1 . 1 195 GLU 5 8 12 4 33.3 -0.2 . 1 196 GLU 5 7 18 3 16.7 -1.0 >sigma 1 197 HIS 6 3 7 1 14.3 -1.2 >sigma 1 198 HIS 6 0 9 0 0.0 -1.9 >sigma 1 199 ALA 3 2 5 0 0.0 -1.9 >sigma 1 200 PHE 7 12 6 2 33.3 -0.2 . 1 201 GLU 5 7 9 2 22.2 -0.8 . 1 202 GLY 3 3 8 0 0.0 -1.9 >sigma 1 203 GLY 3 0 6 0 0.0 -1.9 >sigma 1 204 ARG 7 0 7 0 0.0 -1.9 >sigma 1 205 GLY 3 0 7 0 0.0 -1.9 >sigma 1 206 LYS 7 2 7 2 28.6 -0.4 . 1 207 HIS 6 2 4 2 50.0 0.7 . stop_ save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 10:40:08 AM GMT (wattos1)