NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
654627 | 6l87 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6l87 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 229 _NOE_completeness_stats.Total_atom_count 3730 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1301 _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 45.9 _NOE_completeness_stats.Constraint_unexpanded_count 4051 _NOE_completeness_stats.Constraint_count 7608 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3665 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 415 _NOE_completeness_stats.Constraint_intraresidue_count 716 _NOE_completeness_stats.Constraint_surplus_count 1053 _NOE_completeness_stats.Constraint_observed_count 5424 _NOE_completeness_stats.Constraint_expected_count 3113 _NOE_completeness_stats.Constraint_matched_count 1430 _NOE_completeness_stats.Constraint_unmatched_count 3994 _NOE_completeness_stats.Constraint_exp_nonobs_count 1683 _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 1240 1049 624 59.5 1.0 >sigma medium-range 1282 778 320 41.1 -0.4 . long-range 2902 1286 486 37.8 -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 29 17 0 4 0 9 0 0 4 0 . 0 58.6 58.6 shell 2.00 2.50 253 171 0 37 0 69 0 0 61 0 . 4 67.6 66.7 shell 2.50 3.00 526 320 0 50 0 100 0 0 159 0 . 11 60.8 62.9 shell 3.00 3.50 843 391 0 44 0 108 0 0 221 0 . 18 46.4 54.5 shell 3.50 4.00 1462 531 0 37 0 125 0 0 345 0 . 24 36.3 45.9 shell 4.00 4.50 2146 606 0 24 0 87 0 0 442 0 . 53 28.2 38.7 shell 4.50 5.00 3076 648 0 12 0 57 0 0 521 0 . 58 21.1 32.2 shell 5.00 5.50 3815 548 0 10 0 37 0 0 415 0 . 86 14.4 26.6 shell 5.50 6.00 4621 379 0 7 0 26 0 0 263 0 . 83 8.2 21.5 shell 6.00 6.50 4888 233 0 5 0 16 0 0 152 0 . 60 4.8 17.7 shell 6.50 7.00 5409 143 0 3 0 6 0 0 93 0 . 41 2.6 14.7 shell 7.00 7.50 6135 81 0 5 0 7 0 0 49 0 . 20 1.3 12.3 shell 7.50 8.00 6661 60 0 7 0 5 0 0 33 0 . 15 0.9 10.4 shell 8.00 8.50 7232 30 0 3 0 6 0 0 18 0 . 3 0.4 8.8 shell 8.50 9.00 7675 30 0 2 0 6 0 0 20 0 . 2 0.4 7.6 sums . . 54771 4188 0 250 0 664 0 0 2,796 0 . 478 . . 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 ASN 6 17 15 4 26.7 -1.0 . 1 2 ASP 4 43 17 7 41.2 -0.2 . 1 3 GLU 5 63 34 15 44.1 -0.1 . 1 4 LEU 7 58 17 10 58.8 0.7 . 1 5 LEU 7 63 24 13 54.2 0.4 . 1 6 GLY 3 24 19 10 52.6 0.3 . 1 7 LYS 7 62 35 15 42.9 -0.2 . 1 8 VAL 5 66 56 25 44.6 -0.1 . 1 9 VAL 5 84 51 31 60.8 0.8 . 1 10 SER 4 55 36 20 55.6 0.5 . 1 11 VAL 5 76 52 28 53.8 0.4 . 1 12 VAL 5 93 40 19 47.5 0.1 . 1 13 SER 4 29 15 9 60.0 0.7 . 1 14 ALA 3 30 10 7 70.0 1.2 >sigma 1 15 THR 4 31 10 8 80.0 1.7 >sigma 1 16 GLU 5 66 17 10 58.8 0.7 . 1 17 ARG 7 41 23 8 34.8 -0.6 . 1 18 THR 4 31 12 8 66.7 1.0 >sigma 1 19 GLU 5 39 14 10 71.4 1.3 >sigma 1 20 TRP 10 121 62 33 53.2 0.4 . 1 21 TYR 6 56 34 17 50.0 0.2 . 1 22 PRO 5 75 57 27 47.4 0.1 . 1 23 ALA 3 75 33 24 72.7 1.4 >sigma 1 24 LEU 7 72 38 18 47.4 0.1 . 1 25 VAL 5 59 39 19 48.7 0.1 . 1 26 ILE 6 69 46 25 54.3 0.4 . 1 27 SER 4 29 15 7 46.7 0.0 . 1 28 PRO 5 33 47 14 29.8 -0.8 . 1 29 SER 4 15 14 6 42.9 -0.2 . 1 30 CYS 4 20 18 6 33.3 -0.6 . 1 31 ASN 6 50 41 12 29.3 -0.8 . 1 32 ASP 4 13 6 2 33.3 -0.6 . 1 33 ASP 4 26 13 8 61.5 0.8 . 1 34 ILE 6 94 44 23 52.3 0.3 . 1 35 THR 4 30 14 8 57.1 0.6 . 1 36 VAL 5 61 38 21 55.3 0.5 . 1 37 LYS 7 56 26 12 46.2 0.0 . 1 38 LYS 7 40 11 8 72.7 1.4 >sigma 1 39 ASP 4 25 13 8 61.5 0.8 . 1 40 GLN 7 61 35 14 40.0 -0.3 . 1 41 CYS 4 38 15 7 46.7 0.0 . 1 42 LEU 7 80 72 26 36.1 -0.5 . 1 43 VAL 5 63 47 23 48.9 0.2 . 1 44 ARG 7 62 42 13 31.0 -0.8 . 1 45 SER 4 12 30 4 13.3 -1.6 >sigma 1 46 PHE 7 62 54 15 27.8 -0.9 . 1 47 ILE 6 66 41 18 43.9 -0.1 . 1 48 ASP 4 16 16 7 43.8 -0.1 . 1 49 SER 4 6 17 1 5.9 -2.0 >sigma 1 50 LYS 7 41 20 10 50.0 0.2 . 1 51 PHE 7 75 45 26 57.8 0.6 . 1 52 TYR 6 58 42 18 42.9 -0.2 . 1 53 SER 4 65 18 12 66.7 1.0 >sigma 1 54 ILE 6 103 47 30 63.8 0.9 . 1 55 ALA 3 53 26 15 57.7 0.6 . 1 56 ARG 7 52 17 9 52.9 0.4 . 1 57 LYS 7 44 17 9 52.9 0.4 . 1 58 ASP 4 53 27 17 63.0 0.9 . 1 59 ILE 6 120 55 25 45.5 -0.0 . 1 60 LYS 7 66 32 13 40.6 -0.3 . 1 61 GLU 5 57 26 14 53.8 0.4 . 1 62 VAL 5 85 41 26 63.4 0.9 . 1 63 ASP 4 51 25 13 52.0 0.3 . 1 64 ILE 6 130 76 32 42.1 -0.2 . 1 65 LEU 7 96 34 21 61.8 0.8 . 1 66 ASN 6 57 18 12 66.7 1.0 >sigma 1 67 LEU 7 85 49 19 38.8 -0.4 . 1 68 PRO 5 40 22 11 50.0 0.2 . 1 69 GLU 5 45 19 15 78.9 1.7 >sigma 1 70 SER 4 40 14 11 78.6 1.6 >sigma 1 71 GLU 5 75 39 24 61.5 0.8 . 1 72 LEU 7 93 63 27 42.9 -0.2 . 1 73 SER 4 39 18 14 77.8 1.6 >sigma 1 74 THR 4 32 12 10 83.3 1.9 >sigma 1 75 LYS 7 63 28 12 42.9 -0.2 . 1 76 PRO 5 28 7 6 85.7 2.0 >sigma 1 77 GLY 3 27 18 7 38.9 -0.4 . 1 78 LEU 7 111 61 23 37.7 -0.4 . 1 79 GLN 7 72 32 17 53.1 0.4 . 1 80 LYS 7 74 29 13 44.8 -0.1 . 1 81 ALA 3 68 42 17 40.5 -0.3 . 1 82 SER 4 77 29 13 44.8 -0.1 . 1 83 ILE 6 94 34 21 61.8 0.8 . 1 84 PHE 7 74 45 19 42.2 -0.2 . 1 85 LEU 7 112 68 31 45.6 -0.0 . 1 86 LYS 7 83 33 18 54.5 0.4 . 1 87 THR 4 45 24 11 45.8 -0.0 . 1 88 ARG 7 77 45 15 33.3 -0.6 . 1 89 VAL 5 55 29 12 41.4 -0.2 . 1 90 VAL 5 51 35 14 40.0 -0.3 . 1 91 PRO 5 31 10 8 80.0 1.7 >sigma 1 92 ASP 4 19 8 7 87.5 2.1 >sigma 1 93 ASN 6 28 18 6 33.3 -0.6 . 1 94 TRP 10 26 12 2 16.7 -1.5 >sigma 1 95 LYS 7 22 8 0 0.0 -2.3 >sigma 1 96 MET 6 51 27 12 44.4 -0.1 . 1 97 ASP 4 27 14 6 42.9 -0.2 . 1 98 ILE 6 83 41 22 53.7 0.4 . 1 99 SER 4 26 17 7 41.2 -0.2 . 1 100 GLU 5 46 14 8 57.1 0.6 . 1 101 ILE 6 145 66 46 69.7 1.2 >sigma 1 102 LEU 7 57 25 12 48.0 0.1 . 1 103 GLU 5 44 11 7 63.6 0.9 . 1 104 SER 4 29 8 4 50.0 0.2 . 1 105 SER 4 37 19 6 31.6 -0.7 . 1 106 SER 4 17 8 5 62.5 0.8 . 1 107 SER 4 16 8 3 37.5 -0.4 . 1 108 LYS 7 20 8 2 25.0 -1.1 >sigma 1 109 ASP 4 21 8 2 25.0 -1.1 >sigma 1 110 LYS 7 25 9 4 44.4 -0.1 . 1 111 GLU 5 18 9 3 33.3 -0.6 . 1 112 LYS 7 32 9 3 33.3 -0.6 . 1 113 GLU 5 34 10 5 50.0 0.2 . 1 114 LEU 7 29 10 6 60.0 0.7 . 1 115 ASP 4 21 8 7 87.5 2.1 >sigma 1 116 PRO 5 45 9 7 77.8 1.6 >sigma 1 117 GLU 5 23 11 7 63.6 0.9 . 1 118 GLU 5 7 15 4 26.7 -1.0 . 1 119 ARG 7 40 32 7 21.9 -1.2 >sigma 1 120 ASP 4 24 19 10 52.6 0.3 . 1 121 ASN 6 20 17 4 23.5 -1.1 >sigma 1 122 PHE 7 35 45 8 17.8 -1.4 >sigma 1 123 LEU 7 79 54 24 44.4 -0.1 . 1 124 GLN 7 45 34 16 47.1 0.1 . 1 125 GLN 7 5 19 1 5.3 -2.1 >sigma 1 126 LEU 7 71 41 16 39.0 -0.3 . 1 127 TYR 6 91 45 30 66.7 1.0 >sigma 1 128 LYS 7 36 36 9 25.0 -1.1 >sigma 1 129 PHE 7 21 19 3 15.8 -1.5 >sigma 1 130 MET 6 57 43 15 34.9 -0.6 . 1 131 GLU 5 31 24 8 33.3 -0.6 . 1 132 ASP 4 19 15 7 46.7 0.0 . 1 133 ARG 7 62 34 14 41.2 -0.2 . 1 134 GLY 3 19 9 6 66.7 1.0 >sigma 1 135 THR 4 23 14 8 57.1 0.6 . 1 136 PRO 5 20 24 5 20.8 -1.3 >sigma 1 137 ILE 6 95 41 27 65.9 1.0 >sigma 1 138 ASN 6 29 14 7 50.0 0.2 . 1 139 LYS 7 57 21 10 47.6 0.1 . 1 140 PRO 5 35 13 5 38.5 -0.4 . 1 141 PRO 5 45 30 15 50.0 0.2 . 1 142 VAL 5 44 16 8 50.0 0.2 . 1 143 LEU 7 80 58 22 37.9 -0.4 . 1 144 GLY 3 45 16 12 75.0 1.5 >sigma 1 145 TYR 6 69 10 7 70.0 1.2 >sigma 1 146 LYS 7 79 28 18 64.3 0.9 . 1 147 ASP 4 19 11 5 45.5 -0.0 . 1 148 LEU 7 55 65 15 23.1 -1.2 >sigma 1 149 ASN 6 26 18 4 22.2 -1.2 >sigma 1 150 LEU 7 64 51 21 41.2 -0.2 . 1 151 PHE 7 33 43 16 37.2 -0.4 . 1 152 LYS 7 35 32 7 21.9 -1.2 >sigma 1 153 LEU 7 82 69 27 39.1 -0.3 . 1 154 PHE 7 47 51 12 23.5 -1.1 >sigma 1 155 ARG 7 0 21 0 0.0 -2.3 >sigma 1 156 LEU 7 14 45 4 8.9 -1.9 >sigma 1 157 VAL 5 88 49 28 57.1 0.6 . 1 158 TYR 6 31 27 9 33.3 -0.6 . 1 159 HIS 6 25 15 11 73.3 1.4 >sigma 1 160 GLN 7 89 40 22 55.0 0.5 . 1 161 GLY 3 31 16 11 68.8 1.2 >sigma 1 162 GLY 3 29 17 9 52.9 0.4 . 1 163 CYS 4 22 19 8 42.1 -0.2 . 1 164 ASP 4 17 12 8 66.7 1.0 >sigma 1 165 ASN 6 42 16 12 75.0 1.5 >sigma 1 166 ILE 6 113 50 34 68.0 1.1 >sigma 1 167 ASP 4 24 7 7 100.0 2.7 >sigma 1 168 SER 4 38 17 12 70.6 1.2 >sigma 1 169 GLY 3 20 11 5 45.5 -0.0 . 1 170 ALA 3 41 19 12 63.2 0.9 . 1 171 VAL 5 81 51 31 60.8 0.8 . 1 172 TRP 10 91 46 20 43.5 -0.1 . 1 173 LYS 7 72 35 18 51.4 0.3 . 1 174 GLN 7 69 34 14 41.2 -0.2 . 1 175 ILE 6 107 79 31 39.2 -0.3 . 1 176 TYR 6 117 67 34 50.7 0.2 . 1 177 MET 6 72 23 12 52.2 0.3 . 1 178 ASP 4 34 24 10 41.7 -0.2 . 1 179 LEU 7 44 54 12 22.2 -1.2 >sigma 1 180 GLY 3 29 12 7 58.3 0.6 . 1 181 ILE 6 103 56 28 50.0 0.2 . 1 182 PRO 5 46 22 14 63.6 0.9 . 1 183 ILE 6 99 43 28 65.1 1.0 . 1 184 LEU 7 59 24 17 70.8 1.3 >sigma 1 185 ASN 6 34 14 8 57.1 0.6 . 1 186 SER 4 10 10 2 20.0 -1.3 >sigma 1 187 ALA 3 30 20 12 60.0 0.7 . 1 188 ALA 3 46 29 15 51.7 0.3 . 1 189 SER 4 33 20 9 45.0 -0.0 . 1 190 TYR 6 52 24 13 54.2 0.4 . 1 191 ASN 6 63 27 14 51.9 0.3 . 1 192 VAL 5 65 59 31 52.5 0.3 . 1 193 LYS 7 36 28 10 35.7 -0.5 . 1 194 THR 4 48 24 13 54.2 0.4 . 1 195 ALA 3 56 34 22 64.7 0.9 . 1 196 TYR 6 63 44 22 50.0 0.2 . 1 197 ARG 7 63 20 10 50.0 0.2 . 1 198 LYS 7 75 32 16 50.0 0.2 . 1 199 TYR 6 83 42 27 64.3 0.9 . 1 200 LEU 7 66 52 22 42.3 -0.2 . 1 201 TYR 6 42 26 8 30.8 -0.8 . 1 202 GLY 3 26 12 6 50.0 0.2 . 1 203 PHE 7 33 36 8 22.2 -1.2 >sigma 1 204 GLU 5 30 26 8 30.8 -0.8 . 1 205 GLU 5 35 23 8 34.8 -0.6 . 1 206 TYR 6 29 28 8 28.6 -0.9 . 1 207 CYS 4 41 30 17 56.7 0.5 . 1 208 ARG 7 41 26 13 50.0 0.2 . 1 209 SER 4 22 12 7 58.3 0.6 . 1 210 ALA 3 33 19 12 63.2 0.9 . 1 211 ASN 6 33 13 6 46.2 0.0 . 1 212 ILE 6 73 28 15 53.6 0.4 . 1 213 GLN 7 39 24 7 29.2 -0.8 . 1 214 PHE 7 0 8 0 0.0 -2.3 >sigma 1 215 ARG 7 0 9 0 0.0 -2.3 >sigma 1 216 THR 4 3 8 0 0.0 -2.3 >sigma 1 217 VAL 5 10 14 2 14.3 -1.6 >sigma 1 218 HIS 6 0 9 0 0.0 -2.3 >sigma 1 219 HIS 6 0 8 0 0.0 -2.3 >sigma 1 220 HIS 6 1 7 1 14.3 -1.6 >sigma 1 221 GLU 5 15 8 5 62.5 0.8 . 1 222 LEU 7 23 9 7 77.8 1.6 >sigma 1 223 GLU 5 11 8 3 37.5 -0.4 . 1 224 HIS 6 0 8 0 0.0 -2.3 >sigma 1 225 HIS 6 0 6 0 0.0 -2.3 >sigma 1 226 HIS 6 0 6 0 0.0 -2.3 >sigma 1 227 HIS 6 0 8 0 0.0 -2.3 >sigma 1 228 HIS 6 0 7 0 0.0 -2.3 >sigma 1 229 HIS 6 0 3 0 0.0 -2.3 >sigma stop_ save_
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