NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
646109 | 6tg5 | 34451 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6tg5 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 138 _NOE_completeness_stats.Total_atom_count 1651 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 575 _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 52.8 _NOE_completeness_stats.Constraint_unexpanded_count 1801 _NOE_completeness_stats.Constraint_count 2403 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1377 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 32 _NOE_completeness_stats.Constraint_intraresidue_count 827 _NOE_completeness_stats.Constraint_surplus_count 234 _NOE_completeness_stats.Constraint_observed_count 1310 _NOE_completeness_stats.Constraint_expected_count 1230 _NOE_completeness_stats.Constraint_matched_count 650 _NOE_completeness_stats.Constraint_unmatched_count 660 _NOE_completeness_stats.Constraint_exp_nonobs_count 580 _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 561 495 361 72.9 1.0 . medium-range 438 356 163 45.8 -0.2 . long-range 311 379 126 33.2 -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 5 5 0 4 1 0 0 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 95 71 0 14 22 24 7 1 2 1 . 0 74.7 76.0 shell 2.50 3.00 223 153 0 8 37 63 24 5 5 5 . 6 68.6 70.9 shell 3.00 3.50 356 199 1 2 15 28 51 41 25 12 . 24 55.9 63.0 shell 3.50 4.00 551 222 0 0 8 16 38 36 47 24 . 53 40.3 52.8 shell 4.00 4.50 779 197 0 0 2 9 15 24 23 35 . 89 25.3 42.2 shell 4.50 5.00 1200 173 0 0 0 1 9 15 23 33 . 92 14.4 31.8 shell 5.00 5.50 1598 124 0 0 0 2 4 10 16 19 . 73 7.8 23.8 shell 5.50 6.00 1705 76 0 0 1 0 2 7 4 9 . 53 4.5 18.7 shell 6.00 6.50 1872 40 0 0 0 0 1 2 4 4 . 29 2.1 15.0 shell 6.50 7.00 1864 16 0 0 0 0 0 1 4 3 . 8 0.9 12.5 shell 7.00 7.50 2033 14 0 0 0 0 0 0 1 1 . 12 0.7 10.5 shell 7.50 8.00 2309 11 0 0 0 0 0 0 0 0 . 11 0.5 8.9 shell 8.00 8.50 2356 4 0 0 0 0 0 0 0 0 . 4 0.2 7.7 shell 8.50 9.00 2457 2 0 0 0 0 0 0 0 0 . 2 0.1 6.7 sums . . 19403 1307 1 28 86 143 151 142 154 146 . 456 . . 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 28 GLY 3 0 2 0 0.0 -3.3 >sigma 1 29 ILE 6 5 6 3 50.0 -0.3 . 1 30 ASP 4 14 12 8 66.7 0.6 . 1 31 PRO 5 10 13 9 69.2 0.8 . 1 32 PHE 7 12 16 8 50.0 -0.3 . 1 33 THR 4 16 15 10 66.7 0.6 . 1 34 LEU 7 18 20 10 50.0 -0.3 . 1 35 ASN 6 24 14 4 28.6 -1.6 >sigma 1 36 HIS 6 10 16 7 43.8 -0.7 . 1 37 GLN 7 16 19 7 36.8 -1.1 >sigma 1 38 VAL 5 23 22 8 36.4 -1.1 >sigma 1 39 MET 6 40 42 20 47.6 -0.5 . 1 40 ASP 4 18 18 10 55.6 -0.0 . 1 41 GLN 7 20 18 10 55.6 -0.0 . 1 42 VAL 5 39 40 22 55.0 -0.1 . 1 43 PHE 7 52 51 31 60.8 0.3 . 1 44 ASP 4 17 17 12 70.6 0.9 . 1 45 GLN 7 35 32 24 75.0 1.1 >sigma 1 46 VAL 5 41 54 21 38.9 -1.0 . 1 47 GLU 5 31 29 19 65.5 0.6 . 1 48 HIS 6 30 16 12 75.0 1.1 >sigma 1 49 GLN 7 41 34 21 61.8 0.3 . 1 50 ILE 6 33 70 21 30.0 -1.5 >sigma 1 51 ALA 3 21 21 10 47.6 -0.5 . 1 52 GLN 7 20 18 8 44.4 -0.7 . 1 53 VAL 5 34 43 19 44.2 -0.7 . 1 54 LEU 7 39 41 13 31.7 -1.4 >sigma 1 55 GLY 3 18 13 8 61.5 0.3 . 1 56 ALA 3 13 13 7 53.8 -0.1 . 1 57 LYS 7 23 18 10 55.6 -0.0 . 1 58 GLY 3 11 11 7 63.6 0.4 . 1 59 GLY 3 19 12 6 50.0 -0.3 . 1 60 PRO 5 13 7 4 57.1 0.1 . 1 61 LEU 7 14 12 3 25.0 -1.8 >sigma 1 62 VAL 5 23 21 5 23.8 -1.9 >sigma 1 63 ALA 3 18 7 7 100.0 2.6 >sigma 1 64 VAL 5 33 38 11 28.9 -1.6 >sigma 1 65 GLU 5 25 24 18 75.0 1.1 >sigma 1 66 ILE 6 33 41 21 51.2 -0.3 . 1 67 ASP 4 22 16 12 75.0 1.1 >sigma 1 68 SER 4 33 23 16 69.6 0.8 . 1 69 ARG 7 26 26 15 57.7 0.1 . 1 70 PHE 7 59 62 21 33.9 -1.3 >sigma 1 71 SER 4 11 14 8 57.1 0.1 . 1 72 ASP 4 21 16 11 68.8 0.7 . 1 73 LEU 7 42 48 18 37.5 -1.1 >sigma 1 74 GLY 3 16 13 5 38.5 -1.0 >sigma 1 75 LEU 7 55 60 22 36.7 -1.1 >sigma 1 76 SER 4 19 14 11 78.6 1.3 >sigma 1 77 SER 4 16 11 6 54.5 -0.1 . 1 78 LEU 7 14 13 8 61.5 0.3 . 1 79 ASP 4 23 23 17 73.9 1.0 >sigma 1 80 LEU 7 51 48 22 45.8 -0.6 . 1 81 ALA 3 27 17 14 82.4 1.5 >sigma 1 82 THR 4 21 19 12 63.2 0.4 . 1 83 LEU 7 62 59 30 50.8 -0.3 . 1 84 ILE 6 65 50 28 56.0 0.0 . 1 85 SER 4 20 16 10 62.5 0.4 . 1 86 ASN 6 30 23 14 60.9 0.3 . 1 87 LEU 7 53 51 25 49.0 -0.4 . 1 88 GLU 5 24 26 13 50.0 -0.3 . 1 89 ALA 3 18 17 11 64.7 0.5 . 1 90 VAL 5 41 35 28 80.0 1.4 >sigma 1 91 TYR 6 34 35 21 60.0 0.2 . 1 92 GLY 3 13 13 9 69.2 0.8 . 1 93 THR 4 30 13 11 84.6 1.7 >sigma 1 94 ASP 4 11 7 5 71.4 0.9 . 1 95 PRO 5 21 11 5 45.5 -0.6 . 1 96 PHE 7 46 12 7 58.3 0.1 . 1 97 ALA 3 15 12 8 66.7 0.6 . 1 98 ASP 4 11 11 8 72.7 1.0 . 1 99 ALA 3 15 12 8 66.7 0.6 . 1 100 VAL 5 20 13 9 69.2 0.8 . 1 101 ALA 3 21 16 12 75.0 1.1 >sigma 1 102 ILE 6 33 26 16 61.5 0.3 . 1 103 THR 4 20 11 11 100.0 2.6 >sigma 1 104 SER 4 14 15 8 53.3 -0.2 . 1 105 ILE 6 51 50 24 48.0 -0.5 . 1 106 VAL 5 19 21 12 57.1 0.1 . 1 107 THR 4 32 29 19 65.5 0.6 . 1 108 VAL 5 33 51 17 33.3 -1.3 >sigma 1 109 ALA 3 25 29 17 58.6 0.2 . 1 110 ASP 4 29 23 15 65.2 0.5 . 1 111 LEU 7 57 63 30 47.6 -0.5 . 1 112 ALA 3 40 35 19 54.3 -0.1 . 1 113 ARG 7 29 22 16 72.7 1.0 . 1 114 ALA 3 30 18 14 77.8 1.3 >sigma 1 115 TYR 6 47 43 20 46.5 -0.6 . 1 116 ALA 3 27 27 13 48.1 -0.5 . 1 117 GLN 7 22 12 8 66.7 0.6 . 1 118 GLN 7 22 19 11 57.9 0.1 . 1 119 GLY 3 12 8 7 87.5 1.8 >sigma 1 120 VAL 5 14 10 6 60.0 0.2 . 1 121 PRO 5 8 7 5 71.4 0.9 . 1 122 GLY 3 12 5 5 100.0 2.6 >sigma 1 123 PRO 5 10 6 5 83.3 1.6 >sigma 1 124 SER 4 7 10 3 30.0 -1.5 >sigma 1 125 PRO 5 7 8 4 50.0 -0.3 . 1 126 ASP 4 10 16 6 37.5 -1.1 >sigma 1 127 PRO 5 9 11 6 54.5 -0.1 . 1 128 LEU 7 16 15 7 46.7 -0.5 . 1 129 ASP 4 11 13 5 38.5 -1.0 >sigma 1 130 ALA 3 7 11 4 36.4 -1.1 >sigma 1 131 GLN 7 10 14 6 42.9 -0.8 . 1 132 LEU 7 12 12 5 41.7 -0.8 . 1 133 ARG 7 9 9 3 33.3 -1.3 >sigma 1 134 ASP 4 9 10 6 60.0 0.2 . 1 135 LEU 7 9 9 5 55.6 -0.0 . 1 136 ARG 7 3 8 3 37.5 -1.1 >sigma 1 137 GLN 7 4 9 3 33.3 -1.3 >sigma 1 138 LEU 7 3 4 2 50.0 -0.3 . stop_ save_
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