NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
518510 | 2leq | 17723 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2leq save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 146 _NOE_completeness_stats.Total_atom_count 2375 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 831 _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 49.3 _NOE_completeness_stats.Constraint_unexpanded_count 2532 _NOE_completeness_stats.Constraint_count 2532 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1833 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 325 _NOE_completeness_stats.Constraint_surplus_count 89 _NOE_completeness_stats.Constraint_observed_count 2118 _NOE_completeness_stats.Constraint_expected_count 1763 _NOE_completeness_stats.Constraint_matched_count 870 _NOE_completeness_stats.Constraint_unmatched_count 1248 _NOE_completeness_stats.Constraint_exp_nonobs_count 893 _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 736 623 356 57.1 1.0 >sigma medium-range 501 398 186 46.7 -0.3 . long-range 881 742 328 44.2 -0.7 . 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 6 4 0 0 1 1 0 2 0 0 . 0 66.7 66.7 shell 2.00 2.50 146 116 0 0 31 56 13 5 5 4 . 2 79.5 78.9 shell 2.50 3.00 336 212 0 0 10 68 62 41 23 6 . 2 63.1 68.0 shell 3.00 3.50 458 233 0 0 2 29 63 66 44 23 . 6 50.9 59.7 shell 3.50 4.00 817 305 0 0 1 16 62 121 69 28 . 8 37.3 49.3 shell 4.00 4.50 1290 415 0 0 0 3 37 128 149 73 . 25 32.2 42.1 shell 4.50 5.00 1799 384 0 0 0 0 4 64 151 104 . 61 21.3 34.4 shell 5.00 5.50 2303 292 0 0 0 0 0 6 70 117 . 99 12.7 27.4 shell 5.50 6.00 2673 131 0 0 0 0 0 1 11 53 . 66 4.9 21.3 shell 6.00 6.50 2759 22 0 0 0 0 0 0 1 4 . 17 0.8 16.8 shell 6.50 7.00 3028 4 0 0 0 0 0 0 0 3 . 1 0.1 13.6 shell 7.00 7.50 3193 0 0 0 0 0 0 0 0 0 . 0 0.0 11.3 shell 7.50 8.00 3612 0 0 0 0 0 0 0 0 0 . 0 0.0 9.4 shell 8.00 8.50 3760 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1 shell 8.50 9.00 4047 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0 sums . . 30227 2118 0 0 45 173 241 434 523 415 . 287 . . 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 0 3 0 0.0 -3.2 >sigma 1 2 GLU 5 4 12 4 33.3 -1.1 >sigma 1 3 ILE 6 15 18 9 50.0 -0.0 . 1 4 LYS 7 25 21 14 66.7 1.1 >sigma 1 5 LEU 7 48 31 19 61.3 0.7 . 1 6 ILE 6 42 29 16 55.2 0.3 . 1 7 ALA 3 49 36 23 63.9 0.9 . 1 8 GLN 7 31 13 11 84.6 2.2 >sigma 1 9 VAL 5 50 35 24 68.6 1.2 >sigma 1 10 LYS 7 27 24 13 54.2 0.3 . 1 11 THR 4 27 23 12 52.2 0.1 . 1 12 VAL 5 21 9 6 66.7 1.1 >sigma 1 13 ILE 6 33 41 12 29.3 -1.3 >sigma 1 14 ASN 6 18 8 5 62.5 0.8 . 1 15 ALA 3 13 18 5 27.8 -1.4 >sigma 1 16 PRO 5 15 23 8 34.8 -1.0 . 1 17 ILE 6 55 57 29 50.9 0.1 . 1 18 GLU 5 29 22 15 68.2 1.2 >sigma 1 19 LYS 7 25 27 8 29.6 -1.3 >sigma 1 20 VAL 5 25 40 11 27.5 -1.5 >sigma 1 21 TRP 10 70 66 26 39.4 -0.7 . 1 22 GLU 5 32 26 13 50.0 -0.0 . 1 23 ALA 3 36 27 12 44.4 -0.4 . 1 24 LEU 7 18 36 6 16.7 -2.2 >sigma 1 25 VAL 5 47 33 14 42.4 -0.5 . 1 26 ASN 6 50 38 21 55.3 0.3 . 1 27 PRO 5 43 34 22 64.7 0.9 . 1 28 GLU 5 17 26 10 38.5 -0.8 . 1 29 ILE 6 58 43 21 48.8 -0.1 . 1 30 ILE 6 42 38 17 44.7 -0.3 . 1 31 LYS 7 45 32 15 46.9 -0.2 . 1 32 GLU 5 29 18 12 66.7 1.1 >sigma 1 33 TYR 6 41 23 13 56.5 0.4 . 1 34 MET 6 38 25 15 60.0 0.6 . 1 35 PHE 7 11 8 6 75.0 1.6 >sigma 1 36 GLY 3 19 13 6 46.2 -0.3 . 1 37 THR 4 32 27 17 63.0 0.8 . 1 38 THR 4 15 14 6 42.9 -0.5 . 1 39 VAL 5 49 37 15 40.5 -0.6 . 1 40 VAL 5 17 15 6 40.0 -0.7 . 1 41 SER 4 30 21 12 57.1 0.5 . 1 42 ASP 4 18 19 7 36.8 -0.9 . 1 43 TRP 10 34 32 17 53.1 0.2 . 1 44 LYS 7 32 25 13 52.0 0.1 . 1 45 GLU 5 23 25 12 48.0 -0.1 . 1 46 GLY 3 15 14 9 64.3 0.9 . 1 47 SER 4 37 29 17 58.6 0.6 . 1 48 GLN 7 29 16 9 56.3 0.4 . 1 49 ILE 6 27 26 7 26.9 -1.5 >sigma 1 50 VAL 5 27 17 10 58.8 0.6 . 1 51 TRP 10 45 34 17 50.0 -0.0 . 1 52 LYS 7 23 14 7 50.0 -0.0 . 1 53 GLY 3 18 7 5 71.4 1.4 >sigma 1 54 GLU 5 28 16 11 68.8 1.2 >sigma 1 55 TRP 10 36 29 16 55.2 0.3 . 1 56 LYS 7 23 11 8 72.7 1.5 >sigma 1 57 GLY 3 15 9 6 66.7 1.1 >sigma 1 58 LYS 7 18 9 6 66.7 1.1 >sigma 1 59 ALA 3 17 10 6 60.0 0.6 . 1 60 TYR 6 42 34 23 67.6 1.1 >sigma 1 61 GLU 5 27 14 9 64.3 0.9 . 1 62 ASP 4 28 20 9 45.0 -0.3 . 1 63 LYS 7 23 14 9 64.3 0.9 . 1 64 GLY 3 19 13 6 46.2 -0.3 . 1 65 THR 4 27 24 13 54.2 0.3 . 1 66 ILE 6 86 57 39 68.4 1.2 >sigma 1 67 LEU 7 21 21 8 38.1 -0.8 . 1 68 GLN 7 27 16 11 68.8 1.2 >sigma 1 69 PHE 7 49 51 27 52.9 0.2 . 1 70 ASN 6 19 19 8 42.1 -0.5 . 1 71 GLU 5 10 17 5 29.4 -1.3 >sigma 1 72 ARG 7 19 24 6 25.0 -1.6 >sigma 1 73 SER 4 26 16 7 43.8 -0.4 . 1 74 ILE 6 39 34 16 47.1 -0.2 . 1 75 LEU 7 46 45 19 42.2 -0.5 . 1 76 GLN 7 28 29 11 37.9 -0.8 . 1 77 TYR 6 69 43 31 72.1 1.4 >sigma 1 78 SER 4 37 24 18 75.0 1.6 >sigma 1 79 HIS 6 36 21 15 71.4 1.4 >sigma 1 80 PHE 7 24 26 6 23.1 -1.8 >sigma 1 81 SER 4 22 13 9 69.2 1.2 >sigma 1 82 PRO 5 23 26 13 50.0 -0.0 . 1 83 LEU 7 42 26 20 76.9 1.7 >sigma 1 84 THR 4 18 17 10 58.8 0.6 . 1 85 GLY 3 8 9 3 33.3 -1.1 >sigma 1 86 LYS 7 5 15 2 13.3 -2.4 >sigma 1 87 PRO 5 4 7 2 28.6 -1.4 >sigma 1 88 ASP 4 10 4 3 75.0 1.6 >sigma 1 89 LEU 7 21 15 7 46.7 -0.2 . 1 90 PRO 5 12 17 6 35.3 -1.0 . 1 91 GLU 5 14 12 5 41.7 -0.5 . 1 92 ASN 6 22 20 11 55.0 0.3 . 1 93 TYR 6 43 33 19 57.6 0.5 . 1 94 HIS 6 41 26 14 53.8 0.2 . 1 95 VAL 5 28 18 10 55.6 0.4 . 1 96 VAL 5 58 37 27 73.0 1.5 >sigma 1 97 THR 4 27 24 7 29.2 -1.4 >sigma 1 98 ILE 6 46 43 17 39.5 -0.7 . 1 99 THR 4 30 18 10 55.6 0.4 . 1 100 LEU 7 44 43 12 27.9 -1.4 >sigma 1 101 THR 4 24 14 9 64.3 0.9 . 1 102 ALA 3 35 21 16 76.2 1.7 >sigma 1 103 LEU 7 27 25 12 48.0 -0.1 . 1 104 LYS 7 5 9 3 33.3 -1.1 >sigma 1 105 LYS 7 6 12 5 41.7 -0.5 . 1 106 GLY 3 16 15 7 46.7 -0.2 . 1 107 VAL 5 40 43 15 34.9 -1.0 . 1 108 GLU 5 23 19 8 42.1 -0.5 . 1 109 VAL 5 26 35 9 25.7 -1.6 >sigma 1 110 GLU 5 29 26 12 46.2 -0.3 . 1 111 LEU 7 69 49 27 55.1 0.3 . 1 112 THR 4 42 22 14 63.6 0.9 . 1 113 GLN 7 68 36 26 72.2 1.4 >sigma 1 114 ASP 4 42 21 12 57.1 0.5 . 1 115 ASN 6 41 20 15 75.0 1.6 >sigma 1 116 ASN 6 63 39 20 51.3 0.1 . 1 117 GLU 5 13 16 7 43.8 -0.4 . 1 118 THR 4 22 23 13 56.5 0.4 . 1 119 GLU 5 25 16 12 75.0 1.6 >sigma 1 120 LYS 7 9 16 4 25.0 -1.6 >sigma 1 121 GLU 5 13 28 7 25.0 -1.6 >sigma 1 122 GLN 7 39 50 20 40.0 -0.7 . 1 123 LYS 7 26 22 11 50.0 -0.0 . 1 124 HIS 6 20 18 6 33.3 -1.1 >sigma 1 125 SER 4 22 26 10 38.5 -0.8 . 1 126 GLU 5 43 35 21 60.0 0.6 . 1 127 ASP 4 23 18 8 44.4 -0.4 . 1 128 ASN 6 25 17 9 52.9 0.2 . 1 129 TRP 10 67 54 26 48.1 -0.1 . 1 130 ASN 6 33 26 16 61.5 0.7 . 1 131 THR 4 21 17 10 58.8 0.6 . 1 132 MET 6 17 26 10 38.5 -0.8 . 1 133 LEU 7 38 44 16 36.4 -0.9 . 1 134 GLU 5 17 19 10 52.6 0.2 . 1 135 GLY 3 13 16 6 37.5 -0.8 . 1 136 LEU 7 36 28 14 50.0 -0.0 . 1 137 LYS 7 23 37 11 29.7 -1.3 >sigma 1 138 LYS 7 12 17 5 29.4 -1.3 >sigma 1 139 PHE 7 29 23 10 43.5 -0.4 . 1 140 LEU 7 25 34 10 29.4 -1.3 >sigma 1 141 GLU 5 19 15 9 60.0 0.6 . 1 142 ASN 6 16 15 8 53.3 0.2 . 1 143 LYS 7 22 15 7 46.7 -0.2 . 1 144 VAL 5 24 14 10 71.4 1.4 >sigma 1 145 SER 4 8 12 7 58.3 0.5 . 1 146 ALA 3 4 6 2 33.3 -1.1 >sigma stop_ save_
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