NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
540077 | 2lf8 | 17742 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lf8 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 19 _NOE_completeness_stats.Residue_count 128 _NOE_completeness_stats.Total_atom_count 2173 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 769 _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 48.7 _NOE_completeness_stats.Constraint_unexpanded_count 2641 _NOE_completeness_stats.Constraint_count 2992 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2381 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 1261 _NOE_completeness_stats.Constraint_surplus_count 213 _NOE_completeness_stats.Constraint_observed_count 1518 _NOE_completeness_stats.Constraint_expected_count 2200 _NOE_completeness_stats.Constraint_matched_count 1071 _NOE_completeness_stats.Constraint_unmatched_count 447 _NOE_completeness_stats.Constraint_exp_nonobs_count 1129 _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 505 622 372 59.8 1.0 >sigma medium-range 400 608 266 43.8 -0.6 . long-range 613 970 433 44.6 -0.5 . 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 68 48 7 17 13 9 1 1 0 0 . 0 70.6 70.6 shell 2.00 2.50 222 163 8 53 53 31 12 6 0 0 . 0 73.4 72.8 shell 2.50 3.00 419 298 2 35 106 99 40 8 7 1 . 0 71.1 71.8 shell 3.00 3.50 579 270 0 15 58 87 77 27 6 0 . 0 46.6 60.5 shell 3.50 4.00 912 292 1 1 20 111 97 42 18 2 . 0 32.0 48.7 shell 4.00 4.50 1352 229 0 0 7 38 85 72 23 4 . 0 16.9 36.6 shell 4.50 5.00 1925 126 0 0 4 15 32 51 20 2 . 2 6.5 26.0 shell 5.00 5.50 2290 54 0 0 1 8 15 17 9 2 . 2 2.4 19.1 shell 5.50 6.00 2830 25 0 0 0 1 6 11 6 1 . 0 0.9 14.2 shell 6.00 6.50 2986 8 0 0 0 0 4 3 1 0 . 0 0.3 11.1 shell 6.50 7.00 3460 3 0 0 0 0 0 1 1 1 . 0 0.1 8.9 shell 7.00 7.50 3748 2 0 0 0 0 0 1 0 1 . 0 0.1 7.3 shell 7.50 8.00 3995 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1 shell 8.00 8.50 4353 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2 shell 8.50 9.00 4739 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5 sums . . 33878 1518 18 121 262 399 369 240 91 14 . 4 . . 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 -2.8 >sigma 1 2 SER 4 0 6 0 0.0 -2.8 >sigma 1 3 HIS 6 0 8 0 0.0 -2.8 >sigma 1 4 MET 6 0 9 0 0.0 -2.8 >sigma 1 5 ARG 7 3 8 2 25.0 -1.4 >sigma 1 6 LEU 7 26 54 19 35.2 -0.8 . 1 7 LEU 7 36 63 30 47.6 -0.1 . 1 8 TRP 10 46 95 32 33.7 -0.9 . 1 9 ASP 4 9 25 5 20.0 -1.7 >sigma 1 10 TYR 6 41 46 29 63.0 0.8 . 1 11 VAL 5 49 66 35 53.0 0.2 . 1 12 TYR 6 30 44 21 47.7 -0.1 . 1 13 GLN 7 15 21 12 57.1 0.5 . 1 14 LEU 7 47 66 33 50.0 0.1 . 1 15 LEU 7 52 65 39 60.0 0.6 . 1 16 SER 4 12 13 9 69.2 1.2 >sigma 1 17 ASP 4 12 20 11 55.0 0.3 . 1 18 SER 4 10 8 6 75.0 1.5 >sigma 1 19 ARG 7 20 20 14 70.0 1.2 >sigma 1 20 TYR 6 39 54 28 51.9 0.2 . 1 21 GLU 5 20 19 14 73.7 1.4 >sigma 1 22 ASN 6 15 19 11 57.9 0.5 . 1 23 PHE 7 33 58 25 43.1 -0.3 . 1 24 ILE 6 68 85 50 58.8 0.6 . 1 25 ARG 7 29 39 24 61.5 0.7 . 1 26 TRP 10 68 70 50 71.4 1.3 >sigma 1 27 GLU 5 24 33 18 54.5 0.3 . 1 28 ASP 4 26 28 19 67.9 1.1 >sigma 1 29 LYS 7 30 28 23 82.1 1.9 >sigma 1 30 GLU 5 13 13 10 76.9 1.6 >sigma 1 31 SER 4 22 23 16 69.6 1.2 >sigma 1 32 LYS 7 34 38 24 63.2 0.8 . 1 33 ILE 6 55 69 43 62.3 0.8 . 1 34 PHE 7 59 76 39 51.3 0.1 . 1 35 ARG 7 46 60 31 51.7 0.2 . 1 36 ILE 6 71 79 42 53.2 0.2 . 1 37 VAL 5 54 50 31 62.0 0.7 . 1 38 ASP 4 17 24 11 45.8 -0.2 . 1 39 PRO 5 39 45 34 75.6 1.5 >sigma 1 40 ASN 6 13 19 12 63.2 0.8 . 1 41 GLY 3 15 20 9 45.0 -0.2 . 1 42 LEU 7 58 87 37 42.5 -0.4 . 1 43 ALA 3 31 45 21 46.7 -0.1 . 1 44 ARG 7 18 21 10 47.6 -0.1 . 1 45 LEU 7 37 53 27 50.9 0.1 . 1 46 TRP 10 50 78 32 41.0 -0.5 . 1 47 GLY 3 17 28 15 53.6 0.3 . 1 48 ASN 6 14 15 11 73.3 1.4 >sigma 1 49 HIS 6 16 23 12 52.2 0.2 . 1 50 LYS 7 21 46 16 34.8 -0.8 . 1 51 ASN 6 10 7 6 85.7 2.1 >sigma 1 52 ARG 7 16 37 10 27.0 -1.3 >sigma 1 53 THR 4 8 10 4 40.0 -0.5 . 1 54 ASN 6 7 7 4 57.1 0.5 . 1 55 MET 6 15 40 11 27.5 -1.2 >sigma 1 56 THR 4 21 36 19 52.8 0.2 . 1 57 TYR 6 44 65 37 56.9 0.5 . 1 58 GLU 5 14 19 13 68.4 1.1 >sigma 1 59 LYS 7 23 43 21 48.8 -0.0 . 1 60 MET 6 26 58 17 29.3 -1.1 >sigma 1 61 SER 4 20 28 17 60.7 0.7 . 1 62 ARG 7 17 21 11 52.4 0.2 . 1 63 ALA 3 31 37 21 56.8 0.4 . 1 64 LEU 7 51 60 36 60.0 0.6 . 1 65 ARG 7 14 24 10 41.7 -0.4 . 1 66 HIS 6 27 33 15 45.5 -0.2 . 1 67 TYR 6 68 73 49 67.1 1.0 >sigma 1 68 TYR 6 26 37 18 48.6 -0.0 . 1 69 LYS 7 18 21 12 57.1 0.5 . 1 70 LEU 7 34 59 20 33.9 -0.9 . 1 71 ASN 6 14 15 8 53.3 0.3 . 1 72 ILE 6 53 82 36 43.9 -0.3 . 1 73 ILE 6 66 70 48 68.6 1.1 >sigma 1 74 ARG 7 17 38 12 31.6 -1.0 . 1 75 LYS 7 16 22 10 45.5 -0.2 . 1 76 GLU 5 21 36 16 44.4 -0.3 . 1 77 PRO 5 6 11 4 36.4 -0.7 . 1 78 GLY 3 4 5 2 40.0 -0.5 . 1 79 GLN 7 17 36 8 22.2 -1.5 >sigma 1 80 ARG 7 18 43 10 23.3 -1.5 >sigma 1 81 LEU 7 38 58 24 41.4 -0.4 . 1 82 LEU 7 60 74 36 48.6 -0.0 . 1 83 PHE 7 53 64 33 51.6 0.2 . 1 84 ARG 7 36 55 25 45.5 -0.2 . 1 85 PHE 7 44 71 33 46.5 -0.1 . 1 86 MET 6 14 27 8 29.6 -1.1 >sigma 1 87 LYS 7 24 56 19 33.9 -0.9 . 1 88 THR 4 25 25 16 64.0 0.9 . 1 89 PRO 5 21 41 17 41.5 -0.4 . 1 90 ASP 4 12 17 9 52.9 0.2 . 1 91 GLU 5 18 24 12 50.0 0.1 . 1 92 ILE 6 35 72 28 38.9 -0.6 . 1 93 MET 6 17 28 15 53.6 0.3 . 1 94 SER 4 6 7 5 71.4 1.3 >sigma 1 95 GLY 3 4 10 4 40.0 -0.5 . 1 96 ARG 7 10 25 8 32.0 -1.0 . 1 97 THR 4 31 43 23 53.5 0.3 . 1 98 ASP 4 12 12 9 75.0 1.5 >sigma 1 99 ARG 7 14 21 11 52.4 0.2 . 1 100 LEU 7 49 70 29 41.4 -0.4 . 1 101 GLU 5 21 30 16 53.3 0.3 . 1 102 HIS 6 16 18 7 38.9 -0.6 . 1 103 LEU 7 32 50 18 36.0 -0.7 . 1 104 GLU 5 22 42 17 40.5 -0.5 . 1 105 SER 4 17 14 9 64.3 0.9 . 1 106 GLN 7 20 32 15 46.9 -0.1 . 1 107 VAL 5 22 62 19 30.6 -1.0 >sigma 1 108 LEU 7 25 56 12 21.4 -1.6 >sigma 1 109 ASP 4 8 12 5 41.7 -0.4 . 1 110 GLU 5 9 18 6 33.3 -0.9 . 1 111 GLN 7 8 15 8 53.3 0.3 . 1 112 THR 4 14 17 12 70.6 1.2 >sigma 1 113 TYR 6 16 17 13 76.5 1.6 >sigma 1 114 GLN 7 10 6 4 66.7 1.0 >sigma 1 115 GLU 5 15 17 13 76.5 1.6 >sigma 1 116 ASP 4 9 8 6 75.0 1.5 >sigma 1 117 GLU 5 11 13 8 61.5 0.7 . 1 118 PRO 5 7 7 5 71.4 1.3 >sigma 1 119 THR 4 7 9 6 66.7 1.0 >sigma 1 120 ILE 6 11 24 8 33.3 -0.9 . 1 121 ALA 3 7 10 5 50.0 0.1 . 1 122 SER 4 4 10 3 30.0 -1.1 >sigma 1 123 PRO 5 4 7 3 42.9 -0.3 . 1 124 VAL 5 4 16 3 18.8 -1.7 >sigma 1 125 GLY 3 3 11 2 18.2 -1.8 >sigma 1 126 TRP 10 6 12 5 41.7 -0.4 . 1 127 PRO 5 2 7 2 28.6 -1.2 >sigma 1 128 ARG 7 1 3 1 33.3 -0.9 . stop_ save_
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