NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
409089 | 1z8s | 6716 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1z8s 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 2396 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 837 _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 22.3 _NOE_completeness_stats.Constraint_unexpanded_count 1098 _NOE_completeness_stats.Constraint_count 1098 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2001 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 130 _NOE_completeness_stats.Constraint_intraresidue_count 186 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 782 _NOE_completeness_stats.Constraint_expected_count 2001 _NOE_completeness_stats.Constraint_matched_count 446 _NOE_completeness_stats.Constraint_unmatched_count 336 _NOE_completeness_stats.Constraint_exp_nonobs_count 1555 _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 335 743 250 33.6 1.0 >sigma medium-range 241 619 101 16.3 -0.4 . long-range 206 639 95 14.9 -0.6 . 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 15 8 0 0 0 3 0 0 5 0 . 0 53.3 53.3 shell 2.00 2.50 114 49 0 0 0 12 0 0 37 0 . 0 43.0 44.2 shell 2.50 3.00 402 157 0 0 0 21 0 0 136 0 . 0 39.1 40.3 shell 3.00 3.50 560 101 0 0 0 15 0 0 86 0 . 0 18.0 28.9 shell 3.50 4.00 910 131 0 0 0 9 0 0 122 0 . 0 14.4 22.3 shell 4.00 4.50 1373 134 0 0 0 1 0 0 133 0 . 0 9.8 17.2 shell 4.50 5.00 2003 111 0 0 0 1 0 0 110 0 . 0 5.5 12.9 shell 5.00 5.50 2685 69 0 0 0 0 0 0 69 0 . 0 2.6 9.4 shell 5.50 6.00 3033 20 0 0 0 0 0 0 20 0 . 0 0.7 7.0 shell 6.00 6.50 3312 2 0 0 0 0 0 0 2 0 . 0 0.1 5.4 shell 6.50 7.00 3700 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3 shell 7.00 7.50 3765 0 0 0 0 0 0 0 0 0 . 0 0.0 3.6 shell 7.50 8.00 4355 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0 shell 8.00 8.50 4413 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6 shell 8.50 9.00 4748 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2 sums . . 35388 782 0 0 0 62 0 0 720 0 . 0 . . 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 4 0 0.0 -1.5 >sigma 1 2 ALA 3 0 7 0 0.0 -1.5 >sigma 1 3 LYS 7 0 7 0 0.0 -1.5 >sigma 1 4 LYS 7 1 8 1 12.5 -0.7 . 1 5 LEU 7 2 8 2 25.0 0.1 . 1 6 LEU 7 4 9 3 33.3 0.7 . 1 7 PRO 5 3 10 2 20.0 -0.2 . 1 8 ALA 3 0 9 0 0.0 -1.5 >sigma 1 9 PHE 7 2 15 0 0.0 -1.5 >sigma 1 10 GLN 7 4 29 3 10.3 -0.8 . 1 11 ASN 6 8 22 5 22.7 -0.0 . 1 12 ALA 3 14 32 9 28.1 0.3 . 1 13 GLU 5 5 23 5 21.7 -0.1 . 1 14 ARG 7 7 51 5 9.8 -0.8 . 1 15 LEU 7 13 54 8 14.8 -0.5 . 1 16 LEU 7 16 60 9 15.0 -0.5 . 1 17 LEU 7 19 66 8 12.1 -0.7 . 1 18 ALA 3 21 45 13 28.9 0.4 . 1 19 HIS 6 13 38 9 23.7 0.1 . 1 20 MET 6 17 69 10 14.5 -0.5 . 1 21 MET 6 26 62 16 25.8 0.2 . 1 22 ARG 7 10 18 5 27.8 0.3 . 1 23 SER 4 8 19 3 15.8 -0.5 . 1 24 ARG 7 7 25 5 20.0 -0.2 . 1 25 ASP 4 10 20 7 35.0 0.8 . 1 26 VAL 5 24 51 17 33.3 0.7 . 1 27 ALA 3 17 41 12 29.3 0.4 . 1 28 LEU 7 13 32 9 28.1 0.3 . 1 29 VAL 5 21 56 16 28.6 0.4 . 1 30 VAL 5 29 61 15 24.6 0.1 . 1 31 GLN 7 8 23 3 13.0 -0.6 . 1 32 GLU 5 6 18 5 27.8 0.3 . 1 33 ARG 7 9 33 6 18.2 -0.3 . 1 34 ILE 6 26 63 16 25.4 0.2 . 1 35 GLY 3 6 11 4 36.4 0.9 . 1 36 GLY 3 0 5 0 0.0 -1.5 >sigma 1 37 ARG 7 0 7 0 0.0 -1.5 >sigma 1 38 PHE 7 0 9 0 0.0 -1.5 >sigma 1 39 ASN 6 0 9 0 0.0 -1.5 >sigma 1 40 ILE 6 0 23 0 0.0 -1.5 >sigma 1 41 GLU 5 0 11 0 0.0 -1.5 >sigma 1 42 GLU 5 11 41 7 17.1 -0.4 . 1 43 HIS 6 10 33 5 15.2 -0.5 . 1 44 ARG 7 4 13 2 15.4 -0.5 . 1 45 ALA 3 15 25 7 28.0 0.3 . 1 46 LEU 7 3 72 3 4.2 -1.2 >sigma 1 47 ALA 3 16 29 8 27.6 0.3 . 1 48 ALA 3 15 18 11 61.1 2.5 >sigma 1 49 TYR 6 19 44 11 25.0 0.1 . 1 50 ILE 6 1 51 1 2.0 -1.3 >sigma 1 51 TYR 6 3 26 2 7.7 -1.0 . 1 52 ALA 3 6 15 3 20.0 -0.2 . 1 53 PHE 7 13 35 5 14.3 -0.5 . 1 54 TYR 6 15 29 8 27.6 0.3 . 1 55 GLU 5 8 11 4 36.4 0.9 . 1 56 GLU 5 12 14 7 50.0 1.8 >sigma 1 57 GLY 3 6 10 4 40.0 1.1 >sigma 1 58 HIS 6 10 9 5 55.6 2.1 >sigma 1 59 GLU 5 9 17 6 35.3 0.8 . 1 60 ALA 3 13 19 9 47.4 1.6 >sigma 1 61 ASP 4 5 15 4 26.7 0.3 . 1 62 PRO 5 2 27 2 7.4 -1.0 . 1 63 GLY 3 5 11 3 27.3 0.3 . 1 64 ALA 3 13 14 7 50.0 1.8 >sigma 1 65 LEU 7 27 58 12 20.7 -0.1 . 1 66 ILE 6 33 55 17 30.9 0.5 . 1 67 SER 4 18 13 8 61.5 2.5 >sigma 1 68 ARG 7 16 19 6 31.6 0.6 . 1 69 ILE 6 47 70 28 40.0 1.1 >sigma 1 70 PRO 5 9 16 5 31.3 0.6 . 1 71 GLY 3 6 16 6 37.5 1.0 . 1 72 GLU 5 7 13 6 46.2 1.5 >sigma 1 73 LEU 7 25 76 11 14.5 -0.5 . 1 74 GLN 7 25 39 14 35.9 0.9 . 1 75 PRO 5 0 19 0 0.0 -1.5 >sigma 1 76 LEU 7 12 29 5 17.2 -0.4 . 1 77 ALA 3 29 40 16 40.0 1.1 >sigma 1 78 SER 4 11 20 7 35.0 0.8 . 1 79 GLU 5 7 14 4 28.6 0.4 . 1 80 LEU 7 18 80 9 11.3 -0.7 . 1 81 SER 4 11 19 5 26.3 0.2 . 1 82 LEU 7 4 29 2 6.9 -1.0 >sigma 1 83 LEU 7 12 50 6 12.0 -0.7 . 1 84 LEU 7 13 40 8 20.0 -0.2 . 1 85 ILE 6 27 66 14 21.2 -0.1 . 1 86 ALA 3 20 22 9 40.9 1.2 >sigma 1 87 ASP 4 9 7 6 85.7 4.1 >sigma 1 88 ASP 4 7 9 5 55.6 2.1 >sigma 1 89 VAL 5 18 49 7 14.3 -0.5 . 1 90 SER 4 16 20 6 30.0 0.5 . 1 91 GLU 5 11 18 5 27.8 0.3 . 1 92 GLN 7 8 13 6 46.2 1.5 >sigma 1 93 GLU 5 14 24 7 29.2 0.4 . 1 94 LEU 7 21 59 16 27.1 0.3 . 1 95 GLU 5 14 20 10 50.0 1.8 >sigma 1 96 ASP 4 14 20 9 45.0 1.4 >sigma 1 97 TYR 6 22 58 13 22.4 -0.0 . 1 98 ILE 6 27 64 18 28.1 0.3 . 1 99 ARG 7 7 28 6 21.4 -0.1 . 1 100 HIS 6 8 20 4 20.0 -0.2 . 1 101 VAL 5 18 45 13 28.9 0.4 . 1 102 LEU 7 3 21 2 9.5 -0.9 . 1 103 ASN 6 0 10 0 0.0 -1.5 >sigma 1 104 ARG 7 0 9 0 0.0 -1.5 >sigma 1 105 PRO 5 0 11 0 0.0 -1.5 >sigma 1 106 LYS 7 0 14 0 0.0 -1.5 >sigma 1 107 TRP 10 8 19 1 5.3 -1.1 >sigma 1 108 LEU 7 7 25 2 8.0 -1.0 . 1 109 MET 6 16 22 6 27.3 0.3 . 1 110 LEU 7 22 50 9 18.0 -0.3 . 1 111 LYS 7 9 29 4 13.8 -0.6 . 1 112 VAL 5 24 35 11 31.4 0.6 . 1 113 LYS 7 10 29 6 20.7 -0.1 . 1 114 GLU 5 5 28 5 17.9 -0.3 . 1 115 GLN 7 14 19 8 42.1 1.3 >sigma 1 116 GLU 5 9 16 5 31.3 0.6 . 1 117 LYS 7 5 40 3 7.5 -1.0 . 1 118 THR 4 20 25 10 40.0 1.1 >sigma 1 119 GLU 5 8 20 5 25.0 0.1 . 1 120 ALA 3 15 26 6 23.1 0.0 . 1 121 GLU 5 2 23 1 4.3 -1.2 >sigma 1 122 ARG 7 12 21 6 28.6 0.4 . 1 123 ARG 7 6 15 5 33.3 0.7 . 1 124 LYS 7 5 24 3 12.5 -0.7 . 1 125 ASP 4 2 10 1 10.0 -0.8 . 1 126 PHE 7 1 10 1 10.0 -0.8 . 1 127 LEU 7 1 10 1 10.0 -0.8 . 1 128 THR 4 1 16 1 6.3 -1.1 >sigma 1 129 ALA 3 1 25 1 4.0 -1.2 >sigma 1 130 ALA 3 5 15 4 26.7 0.3 . 1 131 ARG 7 7 14 4 28.6 0.4 . 1 132 ILE 6 22 52 13 25.0 0.1 . 1 133 ALA 3 14 19 8 42.1 1.3 >sigma 1 134 LYS 7 5 17 3 17.6 -0.3 . 1 135 GLU 5 5 24 3 12.5 -0.7 . 1 136 MET 6 22 40 10 25.0 0.1 . 1 137 ILE 6 13 30 8 26.7 0.3 . 1 138 GLU 5 14 24 10 41.7 1.2 >sigma 1 139 MET 6 18 45 11 24.4 0.1 . 1 140 LYS 7 15 26 9 34.6 0.8 . 1 141 LYS 7 8 14 4 28.6 0.4 . 1 142 MET 6 16 36 8 22.2 -0.0 . 1 143 LEU 7 16 23 6 26.1 0.2 . 1 144 SER 4 4 11 4 36.4 0.9 . 1 145 SER 4 0 8 0 0.0 -1.5 >sigma 1 146 SER 4 0 4 0 0.0 -1.5 >sigma stop_ save_
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