NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
534356 | 2lkc | 6946 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lkc save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 178 _NOE_completeness_stats.Total_atom_count 2746 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 944 _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 35.7 _NOE_completeness_stats.Constraint_unexpanded_count 1539 _NOE_completeness_stats.Constraint_count 1653 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2323 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 87 _NOE_completeness_stats.Constraint_intraresidue_count 268 _NOE_completeness_stats.Constraint_surplus_count 32 _NOE_completeness_stats.Constraint_observed_count 1266 _NOE_completeness_stats.Constraint_expected_count 2297 _NOE_completeness_stats.Constraint_matched_count 820 _NOE_completeness_stats.Constraint_unmatched_count 446 _NOE_completeness_stats.Constraint_exp_nonobs_count 1477 _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 500 774 373 48.2 0.9 . medium-range 349 471 179 38.0 0.1 . long-range 417 1052 268 25.5 -0.9 . 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 38 20 0 3 0 12 0 0 5 0 . 0 52.6 52.6 shell 2.00 2.50 216 120 0 14 0 87 0 0 19 0 . 0 55.6 55.1 shell 2.50 3.00 393 200 0 7 0 142 0 0 50 0 . 1 50.9 52.6 shell 3.00 3.50 659 249 0 1 0 136 0 0 111 0 . 1 37.8 45.1 shell 3.50 4.00 991 231 0 0 0 68 0 0 160 0 . 3 23.3 35.7 shell 4.00 4.50 1543 198 0 0 0 17 0 0 176 0 . 5 12.8 26.5 shell 4.50 5.00 2189 129 0 0 0 6 0 0 113 0 . 10 5.9 19.0 shell 5.00 5.50 2836 72 0 0 0 4 0 0 66 0 . 2 2.5 13.8 shell 5.50 6.00 3203 23 0 0 0 7 0 0 10 0 . 6 0.7 10.3 shell 6.00 6.50 3596 4 0 0 0 0 0 0 2 0 . 2 0.1 8.0 shell 6.50 7.00 4004 6 0 0 0 0 0 0 5 0 . 1 0.1 6.4 shell 7.00 7.50 4319 8 0 0 0 1 0 0 6 0 . 1 0.2 5.3 shell 7.50 8.00 4810 1 0 0 0 0 0 0 1 0 . 0 0.0 4.4 shell 8.00 8.50 5257 1 0 0 0 0 0 0 1 0 . 0 0.0 3.7 shell 8.50 9.00 5674 2 0 0 0 1 0 0 1 0 . 0 0.0 3.2 sums . . 39728 1264 0 25 0 481 0 0 726 0 . 32 . . 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 -1.5 >sigma 1 2 SER 4 0 5 0 0.0 -1.5 >sigma 1 3 HIS 6 0 5 0 0.0 -1.5 >sigma 1 4 MET 6 0 6 0 0.0 -1.5 >sigma 1 5 VAL 5 0 9 0 0.0 -1.5 >sigma 1 6 GLU 5 0 8 0 0.0 -1.5 >sigma 1 7 ARG 7 0 9 0 0.0 -1.5 >sigma 1 8 PRO 5 0 10 0 0.0 -1.5 >sigma 1 9 PRO 5 0 7 0 0.0 -1.5 >sigma 1 10 VAL 5 0 17 0 0.0 -1.5 >sigma 1 11 VAL 5 16 50 11 22.0 -0.6 . 1 12 THR 4 5 22 4 18.2 -0.7 . 1 13 ILE 6 13 46 8 17.4 -0.8 . 1 14 MET 6 26 42 17 40.5 0.3 . 1 15 GLY 3 13 24 10 41.7 0.3 . 1 16 HIS 6 9 36 8 22.2 -0.5 . 1 17 VAL 5 1 14 0 0.0 -1.5 >sigma 1 18 ASP 4 4 15 4 26.7 -0.4 . 1 19 HIS 6 14 35 12 34.3 -0.0 . 1 20 GLY 3 10 15 7 46.7 0.5 . 1 21 LYS 7 8 32 6 18.8 -0.7 . 1 22 THR 4 8 16 5 31.3 -0.1 . 1 23 THR 4 14 21 10 47.6 0.6 . 1 24 LEU 7 19 42 11 26.2 -0.4 . 1 25 LEU 7 15 28 13 46.4 0.5 . 1 26 ASP 4 19 19 14 73.7 1.7 >sigma 1 27 ALA 3 21 26 14 53.8 0.9 . 1 28 ILE 6 30 49 19 38.8 0.2 . 1 29 ARG 7 12 18 7 38.9 0.2 . 1 30 HIS 6 14 17 11 64.7 1.3 >sigma 1 31 SER 4 22 20 11 55.0 0.9 . 1 32 LYS 7 10 11 5 45.5 0.5 . 1 33 VAL 5 13 18 7 38.9 0.2 . 1 34 THR 4 15 14 9 64.3 1.3 >sigma 1 35 GLU 5 9 15 8 53.3 0.8 . 1 36 GLN 7 4 13 4 30.8 -0.2 . 1 37 GLU 5 5 10 5 50.0 0.7 . 1 38 ALA 3 6 9 5 55.6 0.9 . 1 39 GLY 3 4 6 2 33.3 -0.1 . 1 40 GLY 3 4 6 2 33.3 -0.1 . 1 41 ILE 6 5 8 3 37.5 0.1 . 1 42 THR 4 7 13 4 30.8 -0.2 . 1 43 GLN 7 0 6 0 0.0 -1.5 >sigma 1 44 HIS 6 2 12 2 16.7 -0.8 . 1 45 ILE 6 6 10 5 50.0 0.7 . 1 46 GLY 3 8 8 7 87.5 2.4 >sigma 1 47 ALA 3 7 14 6 42.9 0.4 . 1 48 TYR 6 25 35 13 37.1 0.1 . 1 49 GLN 7 16 23 11 47.8 0.6 . 1 50 VAL 5 20 40 10 25.0 -0.4 . 1 51 THR 4 18 19 11 57.9 1.0 >sigma 1 52 VAL 5 12 17 10 58.8 1.1 >sigma 1 53 ASN 6 8 11 8 72.7 1.7 >sigma 1 54 ASP 4 14 14 11 78.6 2.0 >sigma 1 55 LYS 7 5 12 4 33.3 -0.1 . 1 56 LYS 7 0 9 0 0.0 -1.5 >sigma 1 57 ILE 6 13 52 9 17.3 -0.8 . 1 58 THR 4 9 24 6 25.0 -0.4 . 1 59 PHE 7 32 57 20 35.1 0.0 . 1 60 LEU 7 6 14 3 21.4 -0.6 . 1 61 ASP 4 0 8 0 0.0 -1.5 >sigma 1 62 THR 4 0 10 0 0.0 -1.5 >sigma 1 63 PRO 5 0 7 0 0.0 -1.5 >sigma 1 64 GLY 3 0 6 0 0.0 -1.5 >sigma 1 65 HIS 6 0 7 0 0.0 -1.5 >sigma 1 66 GLU 5 0 9 0 0.0 -1.5 >sigma 1 67 ALA 3 0 9 0 0.0 -1.5 >sigma 1 68 PHE 7 16 37 12 32.4 -0.1 . 1 69 THR 4 0 8 0 0.0 -1.5 >sigma 1 70 THR 4 0 7 0 0.0 -1.5 >sigma 1 71 MET 6 1 8 1 12.5 -1.0 . 1 72 ARG 7 0 7 0 0.0 -1.5 >sigma 1 73 ALA 3 0 8 0 0.0 -1.5 >sigma 1 74 ARG 7 0 8 0 0.0 -1.5 >sigma 1 75 GLY 3 0 8 0 0.0 -1.5 >sigma 1 76 ALA 3 0 6 0 0.0 -1.5 >sigma 1 77 GLN 7 0 6 0 0.0 -1.5 >sigma 1 78 VAL 5 0 8 0 0.0 -1.5 >sigma 1 79 THR 4 0 8 0 0.0 -1.5 >sigma 1 80 ASP 4 0 9 0 0.0 -1.5 >sigma 1 81 ILE 6 12 47 9 19.1 -0.7 . 1 82 VAL 5 16 52 11 21.2 -0.6 . 1 83 ILE 6 22 66 12 18.2 -0.7 . 1 84 LEU 7 21 63 13 20.6 -0.6 . 1 85 VAL 5 14 38 10 26.3 -0.4 . 1 86 VAL 5 16 52 14 26.9 -0.3 . 1 87 ALA 3 19 33 16 48.5 0.6 . 1 88 ALA 3 24 27 12 44.4 0.4 . 1 89 ASP 4 16 13 7 53.8 0.9 . 1 90 ASP 4 16 13 10 76.9 1.9 >sigma 1 91 GLY 3 19 22 12 54.5 0.9 . 1 92 VAL 5 23 51 16 31.4 -0.1 . 1 93 MET 6 15 32 10 31.3 -0.1 . 1 94 PRO 5 6 18 5 27.8 -0.3 . 1 95 GLN 7 8 28 7 25.0 -0.4 . 1 96 THR 4 26 40 19 47.5 0.6 . 1 97 VAL 5 21 39 18 46.2 0.5 . 1 98 GLU 5 16 20 10 50.0 0.7 . 1 99 ALA 3 23 27 12 44.4 0.4 . 1 100 ILE 6 35 77 20 26.0 -0.4 . 1 101 ASN 6 20 21 14 66.7 1.4 >sigma 1 102 HIS 6 21 20 13 65.0 1.4 >sigma 1 103 ALA 3 23 35 14 40.0 0.2 . 1 104 LYS 7 17 42 11 26.2 -0.4 . 1 105 ALA 3 17 10 7 70.0 1.6 >sigma 1 106 ALA 3 14 17 11 64.7 1.3 >sigma 1 107 ASN 6 15 7 6 85.7 2.3 >sigma 1 108 VAL 5 17 34 9 26.5 -0.4 . 1 109 PRO 5 11 23 6 26.1 -0.4 . 1 110 ILE 6 17 74 9 12.2 -1.0 . 1 111 ILE 6 30 72 20 27.8 -0.3 . 1 112 VAL 5 39 65 30 46.2 0.5 . 1 113 ALA 3 23 35 16 45.7 0.5 . 1 114 ILE 6 30 69 23 33.3 -0.1 . 1 115 ASN 6 17 29 14 48.3 0.6 . 1 116 LYS 7 3 18 2 11.1 -1.0 >sigma 1 117 MET 6 15 46 10 21.7 -0.6 . 1 118 ASP 4 12 19 9 47.4 0.6 . 1 119 LYS 7 9 13 4 30.8 -0.2 . 1 120 PRO 5 12 13 6 46.2 0.5 . 1 121 GLU 5 24 18 10 55.6 0.9 . 1 122 ALA 3 24 18 10 55.6 0.9 . 1 123 ASN 6 22 11 7 63.6 1.3 >sigma 1 124 PRO 5 15 28 11 39.3 0.2 . 1 125 ASP 4 17 18 11 61.1 1.2 >sigma 1 126 ARG 7 18 22 11 50.0 0.7 . 1 127 VAL 5 30 57 18 31.6 -0.1 . 1 128 MET 6 29 59 21 35.6 0.0 . 1 129 GLN 7 22 28 15 53.6 0.8 . 1 130 GLU 5 16 35 11 31.4 -0.1 . 1 131 LEU 7 46 80 28 35.0 0.0 . 1 132 MET 6 40 52 27 51.9 0.8 . 1 133 GLU 5 21 19 13 68.4 1.5 >sigma 1 134 TYR 6 43 42 26 61.9 1.2 >sigma 1 135 ASN 6 21 14 11 78.6 2.0 >sigma 1 136 LEU 7 24 51 10 19.6 -0.7 . 1 137 VAL 5 42 43 28 65.1 1.4 >sigma 1 138 PRO 5 31 67 23 34.3 -0.0 . 1 139 GLU 5 28 29 16 55.2 0.9 . 1 140 GLU 5 21 31 15 48.4 0.6 . 1 141 TRP 10 57 67 36 53.7 0.9 . 1 142 GLY 3 17 9 6 66.7 1.4 >sigma 1 143 GLY 3 23 22 17 77.3 1.9 >sigma 1 144 ASP 4 16 12 9 75.0 1.8 >sigma 1 145 THR 4 29 43 19 44.2 0.4 . 1 146 ILE 6 20 46 10 21.7 -0.6 . 1 147 PHE 7 56 77 34 44.2 0.4 . 1 148 CYS 4 24 28 18 64.3 1.3 >sigma 1 149 LYS 7 12 30 7 23.3 -0.5 . 1 150 LEU 7 34 57 23 40.4 0.3 . 1 151 SER 4 27 30 17 56.7 1.0 . 1 152 ALA 3 22 26 13 50.0 0.7 . 1 153 LYS 7 13 16 9 56.3 1.0 . 1 154 THR 4 14 16 8 50.0 0.7 . 1 155 LYS 7 16 38 10 26.3 -0.4 . 1 156 GLU 5 14 12 4 33.3 -0.1 . 1 157 GLY 3 16 25 13 52.0 0.8 . 1 158 LEU 7 27 62 20 32.3 -0.1 . 1 159 ASP 4 13 13 8 61.5 1.2 >sigma 1 160 HIS 6 19 20 14 70.0 1.6 >sigma 1 161 LEU 7 18 62 14 22.6 -0.5 . 1 162 LEU 7 20 46 14 30.4 -0.2 . 1 163 GLU 5 16 23 11 47.8 0.6 . 1 164 MET 6 12 34 7 20.6 -0.6 . 1 165 ILE 6 29 68 20 29.4 -0.2 . 1 166 LEU 7 16 30 12 40.0 0.2 . 1 167 LEU 7 18 23 11 47.8 0.6 . 1 168 VAL 5 22 41 14 34.1 -0.0 . 1 169 SER 4 11 17 6 35.3 0.0 . 1 170 GLU 5 1 14 1 7.1 -1.2 >sigma 1 171 MET 6 10 28 6 21.4 -0.6 . 1 172 GLU 5 11 19 8 42.1 0.3 . 1 173 GLU 5 5 9 5 55.6 0.9 . 1 174 LEU 7 7 11 4 36.4 0.1 . 1 175 LYS 7 4 10 3 30.0 -0.2 . 1 176 ALA 3 3 8 2 25.0 -0.4 . 1 177 ASN 6 2 7 2 28.6 -0.3 . 1 178 PRO 5 1 4 1 25.0 -0.4 . stop_ save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 12:15:23 AM GMT (wattos1)