NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
440496 | 2k8y | 15981 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k8y save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 150 _NOE_completeness_stats.Total_atom_count 2468 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 862 _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 45.6 _NOE_completeness_stats.Constraint_unexpanded_count 2688 _NOE_completeness_stats.Constraint_count 2688 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2452 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 555 _NOE_completeness_stats.Constraint_surplus_count 128 _NOE_completeness_stats.Constraint_observed_count 2005 _NOE_completeness_stats.Constraint_expected_count 2342 _NOE_completeness_stats.Constraint_matched_count 1069 _NOE_completeness_stats.Constraint_unmatched_count 936 _NOE_completeness_stats.Constraint_exp_nonobs_count 1273 _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 671 696 394 56.6 0.8 . medium-range 636 539 264 49.0 0.1 . long-range 698 1107 411 37.1 -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 28 21 0 0 0 0 0 11 0 0 . 10 75.0 75.0 shell 2.00 2.50 254 180 0 0 0 3 0 109 0 0 . 68 70.9 71.3 shell 2.50 3.00 416 264 0 0 0 1 0 106 0 0 . 157 63.5 66.6 shell 3.00 3.50 626 268 0 0 0 1 0 40 0 0 . 227 42.8 55.4 shell 3.50 4.00 1018 336 0 0 0 0 0 6 0 0 . 330 33.0 45.6 shell 4.00 4.50 1540 390 0 0 0 0 0 1 0 0 . 389 25.3 37.6 shell 4.50 5.00 2158 294 0 0 0 0 0 0 0 0 . 294 13.6 29.0 shell 5.00 5.50 2659 174 0 0 0 0 0 0 0 0 . 174 6.5 22.2 shell 5.50 6.00 3161 61 0 0 0 0 0 0 0 0 . 61 1.9 16.8 shell 6.00 6.50 3503 14 0 0 0 0 0 0 0 0 . 14 0.4 13.0 shell 6.50 7.00 4023 3 0 0 0 0 0 0 0 0 . 3 0.1 10.3 shell 7.00 7.50 4269 0 0 0 0 0 0 0 0 0 . 0 0.0 8.5 shell 7.50 8.00 4706 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1 shell 8.00 8.50 5177 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 shell 8.50 9.00 5309 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2 sums . . 38847 2005 0 0 0 5 0 273 0 0 . 1,727 . . 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 -3.2 >sigma 1 2 ALA 3 3 5 1 20.0 -1.9 >sigma 1 3 MET 6 5 7 3 42.9 -0.4 . 1 4 ASP 4 7 14 4 28.6 -1.3 >sigma 1 5 PRO 5 14 25 11 44.0 -0.3 . 1 6 MET 6 24 42 17 40.5 -0.5 . 1 7 ILE 6 39 33 24 72.7 1.6 >sigma 1 8 ILE 6 35 62 23 37.1 -0.7 . 1 9 ARG 7 25 32 13 40.6 -0.5 . 1 10 GLY 3 10 25 6 24.0 -1.6 >sigma 1 11 ILE 6 38 64 23 35.9 -0.8 . 1 12 ARG 7 22 34 11 32.4 -1.1 >sigma 1 13 GLY 3 18 16 7 43.8 -0.3 . 1 14 ALA 3 37 33 16 48.5 -0.0 . 1 15 ARG 7 25 14 7 50.0 0.1 . 1 16 ILE 6 44 51 26 51.0 0.2 . 1 17 ASN 6 31 33 17 51.5 0.2 . 1 18 ASN 6 11 7 4 57.1 0.6 . 1 19 GLU 5 27 23 15 65.2 1.1 >sigma 1 20 ILE 6 56 70 29 41.4 -0.5 . 1 21 PHE 7 17 19 6 31.6 -1.1 >sigma 1 22 ASN 6 22 14 10 71.4 1.5 >sigma 1 23 LEU 7 36 49 21 42.9 -0.4 . 1 24 GLY 3 10 9 6 66.7 1.2 >sigma 1 25 LEU 7 22 39 19 48.7 0.0 . 1 26 LYS 7 17 20 11 55.0 0.4 . 1 27 PHE 7 43 51 22 43.1 -0.4 . 1 28 GLN 7 25 51 14 27.5 -1.4 >sigma 1 29 ILE 6 40 62 26 41.9 -0.4 . 1 30 LEU 7 27 53 14 26.4 -1.4 >sigma 1 31 ASN 6 35 42 21 50.0 0.1 . 1 32 ALA 3 25 29 12 41.4 -0.5 . 1 33 ASP 4 17 25 11 44.0 -0.3 . 1 34 VAL 5 58 53 31 58.5 0.6 . 1 35 VAL 5 34 43 16 37.2 -0.7 . 1 36 ALA 3 25 33 16 48.5 -0.0 . 1 37 THR 4 30 33 17 51.5 0.2 . 1 38 LYS 7 23 43 13 30.2 -1.2 >sigma 1 39 LYS 7 37 39 21 53.8 0.3 . 1 40 HIS 6 39 47 20 42.6 -0.4 . 1 41 VAL 5 28 53 15 28.3 -1.3 >sigma 1 42 LEU 7 37 61 25 41.0 -0.5 . 1 43 HIS 6 39 34 19 55.9 0.5 . 1 44 ALA 3 30 33 19 57.6 0.6 . 1 45 ILE 6 37 71 26 36.6 -0.8 . 1 46 ASN 6 21 25 11 44.0 -0.3 . 1 47 GLN 7 24 29 9 31.0 -1.1 >sigma 1 48 ALA 3 30 28 15 53.6 0.3 . 1 49 LYS 7 23 33 14 42.4 -0.4 . 1 50 THR 4 19 18 9 50.0 0.1 . 1 51 LYS 7 16 20 10 50.0 0.1 . 1 52 LYS 7 8 7 4 57.1 0.6 . 1 53 PRO 5 11 21 7 33.3 -1.0 . 1 54 ILE 6 2 11 2 18.2 -2.0 >sigma 1 55 ALA 3 24 26 13 50.0 0.1 . 1 56 LYS 7 19 28 12 42.9 -0.4 . 1 57 SER 4 16 22 11 50.0 0.1 . 1 58 PHE 7 26 42 16 38.1 -0.7 . 1 59 TRP 10 39 61 22 36.1 -0.8 . 1 60 MET 6 22 47 13 27.7 -1.4 >sigma 1 61 GLU 5 20 32 9 28.1 -1.3 >sigma 1 62 ILE 6 52 68 32 47.1 -0.1 . 1 63 LEU 7 42 52 19 36.5 -0.8 . 1 64 VAL 5 33 42 14 33.3 -1.0 . 1 65 ARG 7 26 36 11 30.6 -1.2 >sigma 1 66 ALA 3 29 28 16 57.1 0.6 . 1 67 SER 4 30 32 14 43.8 -0.3 . 1 68 GLY 3 14 16 9 56.3 0.5 . 1 69 GLN 7 5 8 3 37.5 -0.7 . 1 70 ARG 7 11 14 6 42.9 -0.4 . 1 71 GLN 7 17 20 7 35.0 -0.9 . 1 72 ILE 6 37 51 19 37.3 -0.7 . 1 73 HIS 6 20 14 9 64.3 1.0 >sigma 1 74 GLU 5 23 25 10 40.0 -0.6 . 1 75 ALA 3 40 33 18 54.5 0.4 . 1 76 ILE 6 33 33 16 48.5 -0.0 . 1 77 LYS 7 21 17 9 52.9 0.3 . 1 78 ILE 6 43 39 21 53.8 0.3 . 1 79 ILE 6 39 67 22 32.8 -1.0 >sigma 1 80 GLY 3 19 14 7 50.0 0.1 . 1 81 ALA 3 28 28 16 57.1 0.6 . 1 82 LYS 7 22 22 11 50.0 0.1 . 1 83 ASP 4 26 21 15 71.4 1.5 >sigma 1 84 GLY 3 22 16 12 75.0 1.7 >sigma 1 85 ASN 6 16 21 6 28.6 -1.3 >sigma 1 86 VAL 5 36 40 20 50.0 0.1 . 1 87 CYS 4 27 33 20 60.6 0.8 . 1 88 LEU 7 43 59 25 42.4 -0.4 . 1 89 ILE 6 43 68 27 39.7 -0.6 . 1 90 CYS 4 29 30 13 43.3 -0.3 . 1 91 GLU 5 15 20 8 40.0 -0.6 . 1 92 ASP 4 22 19 14 73.7 1.6 >sigma 1 93 GLU 5 20 20 14 70.0 1.4 >sigma 1 94 GLU 5 21 18 10 55.6 0.4 . 1 95 THR 4 26 42 18 42.9 -0.4 . 1 96 PHE 7 61 58 32 55.2 0.4 . 1 97 ARG 7 24 21 11 52.4 0.2 . 1 98 LYS 7 14 31 7 22.6 -1.7 >sigma 1 99 ILE 6 67 67 35 52.2 0.2 . 1 100 TYR 6 50 44 27 61.4 0.8 . 1 101 GLU 5 16 18 6 33.3 -1.0 . 1 102 LEU 7 43 36 21 58.3 0.6 . 1 103 ILE 6 43 64 22 34.4 -0.9 . 1 104 GLY 3 16 12 7 58.3 0.6 . 1 105 GLY 3 14 18 8 44.4 -0.3 . 1 106 GLU 5 17 16 7 43.8 -0.3 . 1 107 ILE 6 23 32 15 46.9 -0.1 . 1 108 ASP 4 17 21 11 52.4 0.2 . 1 109 ASP 4 20 14 11 78.6 1.9 >sigma 1 110 SER 4 12 14 7 50.0 0.1 . 1 111 VAL 5 23 33 10 30.3 -1.2 >sigma 1 112 LEU 7 40 59 21 35.6 -0.8 . 1 113 GLU 5 22 15 10 66.7 1.2 >sigma 1 114 ILE 6 43 44 21 47.7 -0.1 . 1 115 ASN 6 34 29 20 69.0 1.3 >sigma 1 116 GLU 5 17 12 9 75.0 1.7 >sigma 1 117 ASP 4 27 22 12 54.5 0.4 . 1 118 LYS 7 41 54 17 31.5 -1.1 >sigma 1 119 GLU 5 32 31 18 58.1 0.6 . 1 120 ARG 7 18 18 8 44.4 -0.3 . 1 121 LEU 7 34 33 13 39.4 -0.6 . 1 122 ILE 6 46 65 22 33.8 -1.0 . 1 123 ARG 7 31 23 14 60.9 0.8 . 1 124 GLU 5 25 20 8 40.0 -0.6 . 1 125 ILE 6 37 43 15 34.9 -0.9 . 1 126 PHE 7 50 58 27 46.6 -0.1 . 1 127 LYS 7 22 15 6 40.0 -0.6 . 1 128 ILE 6 41 50 24 48.0 -0.0 . 1 129 ARG 7 14 6 5 83.3 2.3 >sigma 1 130 GLY 3 13 8 6 75.0 1.7 >sigma 1 131 PHE 7 10 7 5 71.4 1.5 >sigma 1 132 GLY 3 8 6 4 66.7 1.2 >sigma 1 133 ASN 6 28 19 14 73.7 1.6 >sigma 1 134 VAL 5 31 38 17 44.7 -0.3 . 1 135 VAL 5 54 49 32 65.3 1.1 >sigma 1 136 GLU 5 35 25 19 76.0 1.8 >sigma 1 137 ARG 7 20 24 11 45.8 -0.2 . 1 138 VAL 5 61 54 31 57.4 0.6 . 1 139 LEU 7 59 52 33 63.5 1.0 . 1 140 GLU 5 21 15 8 53.3 0.3 . 1 141 LYS 7 19 41 12 29.3 -1.3 >sigma 1 142 ILE 6 46 50 28 56.0 0.5 . 1 143 ALA 3 12 15 7 46.7 -0.1 . 1 144 LEU 7 13 17 8 47.1 -0.1 . 1 145 ILE 6 18 15 9 60.0 0.7 . 1 146 GLU 5 12 11 7 63.6 1.0 . 1 147 LEU 7 12 9 7 77.8 1.9 >sigma 1 148 LYS 7 14 9 8 88.9 2.6 >sigma 1 149 LYS 7 9 6 5 83.3 2.3 >sigma 1 150 GLU 5 7 4 4 100.0 3.3 >sigma stop_ save_
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