NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
615162 | 5x5s | 36061 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5x5s save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 157 _NOE_completeness_stats.Total_atom_count 2201 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 764 _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 36.6 _NOE_completeness_stats.Constraint_unexpanded_count 1655 _NOE_completeness_stats.Constraint_count 1655 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1298 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 85 _NOE_completeness_stats.Constraint_intraresidue_count 678 _NOE_completeness_stats.Constraint_surplus_count 13 _NOE_completeness_stats.Constraint_observed_count 879 _NOE_completeness_stats.Constraint_expected_count 1291 _NOE_completeness_stats.Constraint_matched_count 473 _NOE_completeness_stats.Constraint_unmatched_count 406 _NOE_completeness_stats.Constraint_exp_nonobs_count 818 _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 447 524 322 61.5 1.0 >sigma medium-range 89 129 23 17.8 -0.6 . long-range 343 638 128 20.1 -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 6 1 0 0 0 0 1 0 0 0 . 0 16.7 16.7 shell 2.00 2.50 159 109 43 1 0 0 53 0 0 0 . 12 68.6 66.7 shell 2.50 3.00 175 74 0 0 0 0 33 0 0 0 . 41 42.3 54.1 shell 3.00 3.50 339 126 0 0 0 0 43 0 0 0 . 83 37.2 45.7 shell 3.50 4.00 612 163 0 0 0 1 33 0 0 0 . 129 26.6 36.6 shell 4.00 4.50 1055 169 0 0 0 0 6 0 0 0 . 163 16.0 27.4 shell 4.50 5.00 1424 112 0 0 0 0 0 0 0 0 . 112 7.9 20.0 shell 5.00 5.50 1835 65 0 0 0 0 0 0 0 0 . 65 3.5 14.6 shell 5.50 6.00 2122 49 0 0 0 0 0 0 0 0 . 49 2.3 11.2 shell 6.00 6.50 2346 8 0 0 0 0 0 0 0 0 . 8 0.3 8.7 shell 6.50 7.00 2628 3 0 0 0 0 0 0 0 0 . 3 0.1 6.9 shell 7.00 7.50 2808 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 shell 7.50 8.00 3066 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7 shell 8.00 8.50 3396 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 shell 8.50 9.00 3599 0 0 0 0 0 0 0 0 0 . 0 0.0 3.4 sums . . 25570 879 43 1 0 1 169 0 0 0 . 665 . . 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 THR 4 1 3 1 33.3 -0.4 . 1 2 PRO 5 1 8 1 12.5 -1.3 >sigma 1 3 SER 4 2 9 2 22.2 -0.9 . 1 4 ALA 3 2 7 2 28.6 -0.6 . 1 5 SER 4 0 6 0 0.0 -1.9 >sigma 1 6 GLY 3 0 6 0 0.0 -1.9 >sigma 1 7 LEU 7 0 6 0 0.0 -1.9 >sigma 1 8 THR 4 0 7 0 0.0 -1.9 >sigma 1 9 LYS 7 0 8 0 0.0 -1.9 >sigma 1 10 VAL 5 1 9 1 11.1 -1.4 >sigma 1 11 ALA 3 1 7 1 14.3 -1.3 >sigma 1 12 THR 4 2 7 2 28.6 -0.6 . 1 13 VAL 5 3 9 3 33.3 -0.4 . 1 14 SER 4 1 8 1 12.5 -1.3 >sigma 1 15 ALA 3 1 7 1 14.3 -1.3 >sigma 1 16 ALA 3 3 5 3 60.0 0.9 . 1 17 SER 4 5 5 4 80.0 1.8 >sigma 1 18 SER 4 7 5 4 80.0 1.8 >sigma 1 19 LEU 7 5 6 4 66.7 1.2 >sigma 1 20 ILE 6 13 9 7 77.8 1.7 >sigma 1 21 GLY 3 10 7 6 85.7 2.1 >sigma 1 22 GLU 5 9 5 4 80.0 1.8 >sigma 1 23 GLY 3 9 12 7 58.3 0.8 . 1 24 PHE 7 8 13 8 61.5 0.9 . 1 25 MET 6 16 15 13 86.7 2.1 >sigma 1 26 ALA 3 10 15 8 53.3 0.6 . 1 27 GLN 7 12 11 7 63.6 1.0 >sigma 1 28 CYS 4 9 11 6 54.5 0.6 . 1 29 ASP 4 8 5 5 100.0 2.7 >sigma 1 30 ASN 6 10 8 6 75.0 1.6 >sigma 1 31 PRO 5 9 7 5 71.4 1.4 >sigma 1 32 THR 4 12 14 7 50.0 0.4 . 1 33 ILE 6 14 13 6 46.2 0.2 . 1 34 GLU 5 10 6 5 83.3 1.9 >sigma 1 35 GLY 3 11 13 5 38.5 -0.1 . 1 36 ASP 4 7 12 6 50.0 0.4 . 1 37 GLY 3 8 10 5 50.0 0.4 . 1 38 PRO 5 2 9 2 22.2 -0.9 . 1 39 ILE 6 8 14 6 42.9 0.1 . 1 40 GLY 3 4 9 4 44.4 0.1 . 1 41 LYS 7 10 12 4 33.3 -0.4 . 1 42 THR 4 12 16 7 43.8 0.1 . 1 43 LEU 7 19 24 8 33.3 -0.4 . 1 44 TYR 6 21 27 13 48.1 0.3 . 1 45 VAL 5 21 33 12 36.4 -0.2 . 1 46 VAL 5 22 26 10 38.5 -0.1 . 1 47 GLY 3 9 15 6 40.0 -0.1 . 1 48 ASP 4 12 13 8 61.5 0.9 . 1 49 PHE 7 15 10 7 70.0 1.3 >sigma 1 50 ALA 3 10 14 7 50.0 0.4 . 1 51 ASP 4 11 8 6 75.0 1.6 >sigma 1 52 ALA 3 13 8 6 75.0 1.6 >sigma 1 53 SER 4 7 7 5 71.4 1.4 >sigma 1 54 TRP 10 12 23 7 30.4 -0.5 . 1 55 LYS 7 11 5 5 100.0 2.7 >sigma 1 56 GLN 7 8 17 4 23.5 -0.8 . 1 57 LYS 7 3 15 1 6.7 -1.6 >sigma 1 58 PRO 5 4 13 4 30.8 -0.5 . 1 59 HIS 6 4 13 3 23.1 -0.9 . 1 60 ARG 7 9 23 7 30.4 -0.5 . 1 61 ALA 3 13 14 8 57.1 0.7 . 1 62 TYR 6 8 21 7 33.3 -0.4 . 1 63 ARG 7 12 18 9 50.0 0.4 . 1 64 TYR 6 15 18 7 38.9 -0.1 . 1 65 VAL 5 20 35 8 22.9 -0.9 . 1 66 GLY 3 7 19 5 26.3 -0.7 . 1 67 GLU 5 16 14 5 35.7 -0.3 . 1 68 ASN 6 15 12 6 50.0 0.4 . 1 69 THR 4 23 29 9 31.0 -0.5 . 1 70 TYR 6 15 19 7 36.8 -0.2 . 1 71 GLN 7 21 37 10 27.0 -0.7 . 1 72 ALA 3 18 20 11 55.0 0.6 . 1 73 VAL 5 13 27 7 25.9 -0.7 . 1 74 VAL 5 24 22 12 54.5 0.6 . 1 75 ASP 4 11 7 4 57.1 0.7 . 1 76 GLU 5 11 15 4 26.7 -0.7 . 1 77 LYS 7 8 23 6 26.1 -0.7 . 1 78 ALA 3 15 23 10 43.5 0.1 . 1 79 GLY 3 11 12 6 50.0 0.4 . 1 80 ALA 3 7 13 4 30.8 -0.5 . 1 81 PHE 7 13 32 8 25.0 -0.8 . 1 82 ARG 7 14 24 8 33.3 -0.4 . 1 83 MET 6 21 29 10 34.5 -0.3 . 1 84 GLN 7 22 21 7 33.3 -0.4 . 1 85 TYR 6 17 46 9 19.6 -1.0 >sigma 1 86 ALA 3 29 19 11 57.9 0.8 . 1 87 SER 4 14 18 7 38.9 -0.1 . 1 88 LYS 7 8 9 7 77.8 1.7 >sigma 1 89 ASP 4 9 9 6 66.7 1.2 >sigma 1 90 TRP 10 8 5 3 60.0 0.9 . 1 91 SER 4 4 13 2 15.4 -1.2 >sigma 1 92 PRO 5 2 5 1 20.0 -1.0 . 1 93 GLN 7 22 21 7 33.3 -0.4 . 1 94 PHE 7 12 48 6 12.5 -1.3 >sigma 1 95 THR 4 19 24 9 37.5 -0.2 . 1 96 ALA 3 14 22 7 31.8 -0.4 . 1 97 ASP 4 12 9 4 44.4 0.1 . 1 98 GLY 3 9 11 7 63.6 1.0 >sigma 1 99 LEU 7 16 42 9 21.4 -0.9 . 1 100 GLU 5 18 19 10 52.6 0.5 . 1 101 LEU 7 28 53 12 22.6 -0.9 . 1 102 THR 4 9 29 6 20.7 -1.0 . 1 103 PRO 5 5 37 2 5.4 -1.7 >sigma 1 104 GLY 3 8 14 5 35.7 -0.3 . 1 105 LYS 7 19 31 14 45.2 0.2 . 1 106 THR 4 23 19 12 63.2 1.0 >sigma 1 107 ALA 3 18 31 11 35.5 -0.3 . 1 108 SER 4 11 16 5 31.3 -0.5 . 1 109 LEU 7 24 40 8 20.0 -1.0 . 1 110 LYS 7 8 11 5 45.5 0.2 . 1 111 ARG 7 9 10 7 70.0 1.3 >sigma 1 112 GLY 3 10 13 8 61.5 0.9 . 1 113 GLY 3 11 12 6 50.0 0.4 . 1 114 TYR 6 4 7 4 57.1 0.7 . 1 115 GLY 3 9 9 4 44.4 0.1 . 1 116 GLN 7 8 18 7 38.9 -0.1 . 1 117 ASP 4 12 14 7 50.0 0.4 . 1 118 THR 4 28 30 12 40.0 -0.1 . 1 119 ALA 3 21 20 12 60.0 0.9 . 1 120 VAL 5 28 35 11 31.4 -0.5 . 1 121 THR 4 12 17 7 41.2 -0.0 . 1 122 LEU 7 11 54 4 7.4 -1.6 >sigma 1 123 PRO 5 7 17 3 17.6 -1.1 >sigma 1 124 GLU 5 9 19 5 26.3 -0.7 . 1 125 ALA 3 9 20 6 30.0 -0.5 . 1 126 GLY 3 10 7 5 71.4 1.4 >sigma 1 127 GLN 7 17 12 6 50.0 0.4 . 1 128 TYR 6 18 25 10 40.0 -0.1 . 1 129 VAL 5 22 27 12 44.4 0.1 . 1 130 TRP 10 23 34 11 32.4 -0.4 . 1 131 SER 4 15 15 7 46.7 0.2 . 1 132 LEU 7 28 39 12 30.8 -0.5 . 1 133 LYS 7 18 20 6 30.0 -0.5 . 1 134 PHE 7 18 29 6 20.7 -1.0 . 1 135 THR 4 19 20 9 45.0 0.2 . 1 136 ASP 4 15 10 8 80.0 1.8 >sigma 1 137 SER 4 7 15 6 40.0 -0.1 . 1 138 GLY 3 6 10 5 50.0 0.4 . 1 139 ASP 4 8 12 5 41.7 0.0 . 1 140 PRO 5 3 17 1 5.9 -1.6 >sigma 1 141 GLU 5 15 25 6 24.0 -0.8 . 1 142 GLN 7 24 16 8 50.0 0.4 . 1 143 ILE 6 35 55 19 34.5 -0.3 . 1 144 MET 6 27 27 15 55.6 0.7 . 1 145 VAL 5 24 37 14 37.8 -0.2 . 1 146 SER 4 14 19 11 57.9 0.8 . 1 147 LYS 7 9 29 6 20.7 -1.0 . 1 148 CYS 4 9 10 4 40.0 -0.1 . 1 149 PRO 5 0 4 0 0.0 -1.9 >sigma stop_ save_
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