NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
523381 | 2lj6 | 17283 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lj6 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 15 _NOE_completeness_stats.Residue_count 177 _NOE_completeness_stats.Total_atom_count 2075 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 739 _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 32.6 _NOE_completeness_stats.Constraint_unexpanded_count 1384 _NOE_completeness_stats.Constraint_count 1612 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1837 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 390 _NOE_completeness_stats.Constraint_surplus_count 82 _NOE_completeness_stats.Constraint_observed_count 1140 _NOE_completeness_stats.Constraint_expected_count 1789 _NOE_completeness_stats.Constraint_matched_count 584 _NOE_completeness_stats.Constraint_unmatched_count 556 _NOE_completeness_stats.Constraint_exp_nonobs_count 1205 _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 425 508 256 50.4 1.0 . medium-range 173 215 72 33.5 -0.2 . long-range 542 1066 256 24.0 -0.8 . 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 23 10 0 0 3 5 1 0 1 0 . 0 43.5 43.5 shell 2.00 2.50 188 115 0 3 26 32 40 9 4 0 . 1 61.2 59.2 shell 2.50 3.00 296 119 0 6 19 36 31 13 7 0 . 7 40.2 48.1 shell 3.00 3.50 528 150 0 1 12 25 40 37 21 1 . 13 28.4 38.1 shell 3.50 4.00 754 190 0 2 6 35 51 45 27 4 . 20 25.2 32.6 shell 4.00 4.50 1342 181 0 1 0 12 45 51 40 5 . 27 13.5 24.4 shell 4.50 5.00 1782 133 0 0 0 7 16 23 16 5 . 66 7.5 18.3 shell 5.00 5.50 2143 90 0 1 1 1 7 14 6 1 . 59 4.2 14.0 shell 5.50 6.00 2505 69 0 0 0 1 7 9 7 1 . 44 2.8 11.1 shell 6.00 6.50 2995 39 0 0 0 1 5 2 5 1 . 25 1.3 8.7 shell 6.50 7.00 3326 19 0 0 0 1 1 1 0 1 . 15 0.6 7.0 shell 7.00 7.50 3631 12 0 0 0 0 1 0 0 0 . 11 0.3 5.8 shell 7.50 8.00 3967 6 0 0 0 0 0 0 1 0 . 5 0.2 4.8 shell 8.00 8.50 4069 2 0 0 0 0 0 0 1 0 . 1 0.0 4.1 shell 8.50 9.00 4492 2 0 0 0 0 0 0 0 0 . 2 0.0 3.5 sums . . 32041 1137 0 14 67 156 245 204 136 19 . 296 . . 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 33 GLY 3 9 9 5 55.6 1.2 >sigma 1 34 LEU 7 19 31 10 32.3 -0.1 . 1 35 LEU 7 28 39 10 25.6 -0.5 . 1 36 ARG 7 19 16 8 50.0 0.9 . 1 37 TYR 6 19 48 9 18.8 -0.9 . 1 38 CYS 4 18 18 9 50.0 0.9 . 1 39 VAL 5 35 47 21 44.7 0.6 . 1 40 GLN 7 12 26 5 19.2 -0.9 . 1 41 LYS 7 9 26 4 15.4 -1.1 >sigma 1 42 HIS 6 5 20 4 20.0 -0.9 . 1 43 ASP 4 6 8 3 37.5 0.2 . 1 44 ALA 3 5 18 2 11.1 -1.4 >sigma 1 45 SER 4 2 8 2 25.0 -0.6 . 1 46 ARG 7 2 8 1 12.5 -1.3 >sigma 1 47 LEU 7 3 7 1 14.3 -1.2 >sigma 1 48 HIS 6 1 11 1 9.1 -1.5 >sigma 1 49 TYR 6 6 20 4 20.0 -0.9 . 1 50 ASP 4 8 22 6 27.3 -0.4 . 1 51 PHE 7 17 56 11 19.6 -0.9 . 1 52 ARG 7 11 40 7 17.5 -1.0 >sigma 1 53 LEU 7 37 52 11 21.2 -0.8 . 1 54 GLU 5 23 35 10 28.6 -0.4 . 1 55 LEU 7 39 59 22 37.3 0.2 . 1 56 ASP 4 14 11 7 63.6 1.7 >sigma 1 57 GLY 3 11 14 7 50.0 0.9 . 1 58 THR 4 24 18 10 55.6 1.2 >sigma 1 59 LEU 7 34 35 8 22.9 -0.7 . 1 60 LYS 7 19 36 10 27.8 -0.4 . 1 61 SER 4 11 21 4 19.0 -0.9 . 1 62 TRP 10 27 69 15 21.7 -0.8 . 1 63 ALA 3 17 29 15 51.7 1.0 >sigma 1 64 VAL 5 11 25 6 24.0 -0.6 . 1 65 PRO 5 8 21 5 23.8 -0.6 . 1 66 LYS 7 8 22 4 18.2 -1.0 . 1 67 GLY 3 0 8 0 0.0 -2.0 >sigma 1 68 PRO 5 0 5 0 0.0 -2.0 >sigma 1 69 CYS 4 3 8 1 12.5 -1.3 >sigma 1 70 LEU 7 7 11 3 27.3 -0.4 . 1 71 ASP 4 8 22 4 18.2 -1.0 . 1 72 PRO 5 11 32 3 9.4 -1.5 >sigma 1 73 ALA 3 13 18 8 44.4 0.6 . 1 74 VAL 5 17 24 10 41.7 0.4 . 1 75 LYS 7 24 43 11 25.6 -0.5 . 1 76 ARG 7 6 23 3 13.0 -1.3 >sigma 1 77 LEU 7 24 43 10 23.3 -0.7 . 1 78 ALA 3 21 31 13 41.9 0.4 . 1 79 VAL 5 29 44 21 47.7 0.8 . 1 80 GLN 7 18 27 9 33.3 -0.1 . 1 81 VAL 5 27 33 13 39.4 0.3 . 1 82 GLU 5 12 11 8 72.7 2.3 >sigma 1 83 ASP 4 11 8 7 87.5 3.1 >sigma 1 84 HIS 6 6 8 2 25.0 -0.6 . 1 85 PRO 5 0 11 0 0.0 -2.0 >sigma 1 86 LEU 7 7 25 2 8.0 -1.6 >sigma 1 87 ASP 4 3 14 2 14.3 -1.2 >sigma 1 88 TYR 6 11 14 3 21.4 -0.8 . 1 89 ALA 3 19 18 6 33.3 -0.1 . 1 90 ASP 4 16 13 8 61.5 1.6 >sigma 1 91 PHE 7 16 21 8 38.1 0.2 . 1 92 GLU 5 16 17 9 52.9 1.1 >sigma 1 93 GLY 3 15 19 10 52.6 1.1 >sigma 1 94 SER 4 8 9 3 33.3 -0.1 . 1 95 ILE 6 15 19 9 47.4 0.8 . 1 96 PRO 5 10 12 5 41.7 0.4 . 1 97 GLN 7 10 21 8 38.1 0.2 . 1 98 GLY 3 6 9 4 44.4 0.6 . 1 99 HIS 6 3 10 0 0.0 -2.0 >sigma 1 100 TYR 6 4 9 4 44.4 0.6 . 1 101 GLY 3 6 9 6 66.7 1.9 >sigma 1 102 ALA 3 14 19 10 52.6 1.1 >sigma 1 103 GLY 3 13 22 8 36.4 0.1 . 1 104 ASP 4 13 16 6 37.5 0.2 . 1 105 VAL 5 30 32 13 40.6 0.4 . 1 106 ILE 6 29 31 11 35.5 0.1 . 1 107 VAL 5 28 40 17 42.5 0.5 . 1 108 TRP 10 24 33 9 27.3 -0.4 . 1 109 ASP 4 21 39 13 33.3 -0.1 . 1 110 ARG 7 21 25 12 48.0 0.8 . 1 111 GLY 3 11 14 5 35.7 0.1 . 1 112 ALA 3 14 23 9 39.1 0.3 . 1 113 TRP 10 26 81 12 14.8 -1.2 >sigma 1 114 THR 4 20 28 13 46.4 0.7 . 1 115 PRO 5 20 39 7 17.9 -1.0 . 1 116 LEU 7 41 48 23 47.9 0.8 . 1 117 ASP 4 18 17 10 58.8 1.4 >sigma 1 118 ASP 4 20 17 8 47.1 0.7 . 1 119 PRO 5 26 47 13 27.7 -0.4 . 1 120 ARG 7 32 25 13 52.0 1.0 >sigma 1 121 GLU 5 35 36 23 63.9 1.7 >sigma 1 122 GLY 3 22 26 11 42.3 0.5 . 1 123 LEU 7 51 63 19 30.2 -0.3 . 1 124 GLU 5 28 16 12 75.0 2.4 >sigma 1 125 LYS 7 28 31 18 58.1 1.4 >sigma 1 126 GLY 3 23 21 10 47.6 0.8 . 1 127 HIS 6 28 20 15 75.0 2.4 >sigma 1 128 LEU 7 54 67 23 34.3 -0.0 . 1 129 SER 4 19 33 15 45.5 0.6 . 1 130 PHE 7 29 90 21 23.3 -0.7 . 1 131 ALA 3 31 29 17 58.6 1.4 >sigma 1 132 LEU 7 28 51 15 29.4 -0.3 . 1 133 ASP 4 14 16 8 50.0 0.9 . 1 134 GLY 3 17 16 7 43.8 0.5 . 1 135 GLU 5 18 22 11 50.0 0.9 . 1 136 LYS 7 13 26 9 34.6 0.0 . 1 137 LEU 7 22 36 10 27.8 -0.4 . 1 138 SER 4 16 17 8 47.1 0.7 . 1 139 GLY 3 6 10 4 40.0 0.3 . 1 140 ARG 7 10 31 7 22.6 -0.7 . 1 141 TRP 10 23 55 10 18.2 -1.0 . 1 142 HIS 6 21 29 12 41.4 0.4 . 1 143 LEU 7 40 72 17 23.6 -0.6 . 1 144 ILE 6 51 33 16 48.5 0.8 . 1 145 ARG 7 20 42 9 21.4 -0.8 . 1 146 THR 4 25 38 15 39.5 0.3 . 1 147 ASN 6 13 27 7 25.9 -0.5 . 1 148 LEU 7 7 11 1 9.1 -1.5 >sigma 1 149 ARG 7 7 8 3 37.5 0.2 . 1 150 GLY 3 7 9 3 33.3 -0.1 . 1 151 LYS 7 14 26 8 30.8 -0.2 . 1 152 GLN 7 19 23 13 56.5 1.3 >sigma 1 153 SER 4 17 20 11 55.0 1.2 >sigma 1 154 GLN 7 35 53 21 39.6 0.3 . 1 155 TRP 10 37 82 15 18.3 -1.0 . 1 156 PHE 7 23 45 16 35.6 0.1 . 1 157 LEU 7 25 51 10 19.6 -0.9 . 1 158 VAL 5 39 49 18 36.7 0.1 . 1 159 LYS 7 4 27 3 11.1 -1.4 >sigma 1 160 ALA 3 11 30 8 26.7 -0.5 . 1 161 LYS 7 6 13 4 30.8 -0.2 . 1 162 ASP 4 3 5 2 40.0 0.3 . 1 163 GLY 3 1 3 1 33.3 -0.1 . stop_ save_
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