NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
550460 | 2lyd | 18720 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lyd save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 21 _NOE_completeness_stats.Residue_count 172 _NOE_completeness_stats.Total_atom_count 2754 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 979 _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 21.2 _NOE_completeness_stats.Constraint_unexpanded_count 640 _NOE_completeness_stats.Constraint_count 640 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1979 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 82 _NOE_completeness_stats.Constraint_surplus_count 15 _NOE_completeness_stats.Constraint_observed_count 543 _NOE_completeness_stats.Constraint_expected_count 1972 _NOE_completeness_stats.Constraint_matched_count 418 _NOE_completeness_stats.Constraint_unmatched_count 125 _NOE_completeness_stats.Constraint_exp_nonobs_count 1554 _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 255 665 185 27.8 1.2 >sigma medium-range 51 368 47 12.8 -1.0 . long-range 210 804 163 20.3 0.1 . intermolecular 27 135 23 17.0 -0.4 . 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 21 6 0 0 0 1 3 2 0 0 . 0 28.6 28.6 shell 2.00 2.50 221 99 0 78 1 6 11 2 1 0 . 0 44.8 43.4 shell 2.50 3.00 333 102 0 50 9 11 18 9 0 2 . 3 30.6 36.0 shell 3.00 3.50 515 90 0 0 3 27 24 19 6 3 . 8 17.5 27.2 shell 3.50 4.00 882 121 0 0 0 31 19 24 3 2 . 42 13.7 21.2 shell 4.00 4.50 1426 98 0 0 0 0 10 17 12 3 . 56 6.9 15.2 shell 4.50 5.00 1874 24 0 0 0 0 0 4 2 3 . 15 1.3 10.2 shell 5.00 5.50 2365 3 0 0 0 0 0 0 2 0 . 1 0.1 7.1 shell 5.50 6.00 2826 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2 shell 6.00 6.50 3029 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 shell 6.50 7.00 3369 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2 shell 7.00 7.50 3565 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7 shell 7.50 8.00 4043 0 0 0 0 0 0 0 0 0 . 0 0.0 2.2 shell 8.00 8.50 4263 0 0 0 0 0 0 0 0 0 . 0 0.0 1.9 shell 8.50 9.00 4574 0 0 0 0 0 0 0 0 0 . 0 0.0 1.6 sums . . 33306 543 0 128 13 76 85 77 26 13 . 125 . . 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 -1.6 >sigma 1 2 PRO 5 0 5 0 0.0 -1.6 >sigma 1 3 HIS 6 0 8 0 0.0 -1.6 >sigma 1 4 MET 6 0 9 0 0.0 -1.6 >sigma 1 5 ALA 3 0 6 0 0.0 -1.6 >sigma 1 6 ASP 4 0 6 0 0.0 -1.6 >sigma 1 7 LEU 7 0 9 0 0.0 -1.6 >sigma 1 8 MET 6 1 11 1 9.1 -0.9 . 1 9 ALA 3 3 6 2 33.3 1.0 . 1 10 ASP 4 4 11 2 18.2 -0.2 . 1 11 GLU 5 5 9 4 44.4 1.8 >sigma 1 12 SER 4 5 15 5 33.3 1.0 . 1 13 ILE 6 6 23 6 26.1 0.4 . 1 14 THR 4 9 21 9 42.9 1.7 >sigma 1 15 ARG 7 6 18 6 33.3 1.0 . 1 16 MET 6 7 16 7 43.8 1.8 >sigma 1 17 ASN 6 11 27 11 40.7 1.5 >sigma 1 18 LEU 7 19 49 16 32.7 0.9 . 1 19 ALA 3 6 16 6 37.5 1.3 >sigma 1 20 ALA 3 8 18 8 44.4 1.8 >sigma 1 21 ILE 6 21 54 19 35.2 1.1 >sigma 1 22 LYS 7 7 32 7 21.9 0.1 . 1 23 LYS 7 5 19 5 26.3 0.4 . 1 24 ILE 6 11 36 9 25.0 0.3 . 1 25 ASP 4 7 23 7 30.4 0.7 . 1 26 PRO 5 4 13 4 30.8 0.8 . 1 27 TYR 6 6 28 6 21.4 0.1 . 1 28 ALA 3 13 27 12 44.4 1.8 >sigma 1 29 LYS 7 5 15 4 26.7 0.5 . 1 30 GLU 5 12 23 7 30.4 0.7 . 1 31 ILE 6 23 54 18 33.3 1.0 . 1 32 VAL 5 9 34 7 20.6 -0.0 . 1 33 ASP 4 12 28 9 32.1 0.9 . 1 34 SER 4 10 19 7 36.8 1.2 >sigma 1 35 SER 4 14 26 10 38.5 1.4 >sigma 1 36 SER 4 3 6 2 33.3 1.0 . 1 37 HIS 6 3 21 2 9.5 -0.9 . 1 38 VAL 5 12 52 10 19.2 -0.1 . 1 39 ALA 3 13 23 9 39.1 1.4 >sigma 1 40 PHE 7 7 41 5 12.2 -0.7 . 1 41 TYR 6 19 53 13 24.5 0.3 . 1 42 THR 4 10 23 5 21.7 0.1 . 1 43 PHE 7 11 58 5 8.6 -0.9 . 1 44 ASN 6 9 13 6 46.2 1.9 >sigma 1 45 SER 4 5 15 4 26.7 0.5 . 1 46 SER 4 4 12 4 33.3 1.0 . 1 47 GLN 7 6 16 5 31.3 0.8 . 1 48 ASN 6 6 13 5 38.5 1.4 >sigma 1 49 GLU 5 7 19 5 26.3 0.4 . 1 50 TRP 10 25 68 15 22.1 0.1 . 1 51 GLU 5 11 9 4 44.4 1.8 >sigma 1 52 LYS 7 7 30 5 16.7 -0.3 . 1 53 THR 4 8 19 4 21.1 0.0 . 1 54 ASP 4 4 11 3 27.3 0.5 . 1 55 VAL 5 14 37 12 32.4 0.9 . 1 56 GLU 5 8 24 4 16.7 -0.3 . 1 57 GLY 3 11 17 7 41.2 1.6 >sigma 1 58 ALA 3 15 19 11 57.9 2.8 >sigma 1 59 PHE 7 25 68 20 29.4 0.7 . 1 60 PHE 7 20 51 16 31.4 0.8 . 1 61 ILE 6 20 63 13 20.6 -0.0 . 1 62 TYR 6 16 43 11 25.6 0.4 . 1 63 HIS 6 8 22 5 22.7 0.2 . 1 64 ARG 7 7 40 4 10.0 -0.8 . 1 65 ASN 6 4 8 3 37.5 1.3 >sigma 1 66 ALA 3 4 14 4 28.6 0.6 . 1 67 GLU 5 4 9 3 33.3 1.0 . 1 68 PRO 5 3 16 2 12.5 -0.6 . 1 69 PHE 7 5 18 5 27.8 0.5 . 1 70 HIS 6 8 30 8 26.7 0.5 . 1 71 SER 4 9 23 7 30.4 0.7 . 1 72 ILE 6 13 48 9 18.8 -0.2 . 1 73 PHE 7 9 53 6 11.3 -0.7 . 1 74 ILE 6 19 52 16 30.8 0.8 . 1 75 ASN 6 11 23 8 34.8 1.1 >sigma 1 76 ASN 6 6 40 4 10.0 -0.8 . 1 77 ARG 7 6 14 4 28.6 0.6 . 1 78 LEU 7 6 20 4 20.0 -0.1 . 1 79 ASN 6 2 26 2 7.7 -1.0 . 1 80 THR 4 1 9 1 11.1 -0.7 . 1 81 THR 4 3 16 2 12.5 -0.6 . 1 82 SER 4 10 21 7 33.3 1.0 . 1 83 PHE 7 12 26 8 30.8 0.8 . 1 84 VAL 5 6 18 4 22.2 0.1 . 1 85 GLU 5 6 15 4 26.7 0.5 . 1 86 PRO 5 4 16 3 18.8 -0.2 . 1 87 ILE 6 12 44 9 20.5 -0.0 . 1 88 THR 4 3 13 2 15.4 -0.4 . 1 89 GLY 3 2 11 2 18.2 -0.2 . 1 90 SER 4 3 9 3 33.3 1.0 . 1 91 LEU 7 4 25 3 12.0 -0.7 . 1 92 GLU 5 3 17 1 5.9 -1.1 >sigma 1 93 LEU 7 9 37 6 16.2 -0.3 . 1 94 GLN 7 10 31 7 22.6 0.1 . 1 95 SER 4 5 8 3 37.5 1.3 >sigma 1 96 GLN 7 7 29 5 17.2 -0.3 . 1 97 PRO 5 2 7 1 14.3 -0.5 . 1 98 PRO 5 2 14 2 14.3 -0.5 . 1 99 PHE 7 6 46 6 13.0 -0.6 . 1 100 LEU 7 7 37 6 16.2 -0.3 . 1 101 LEU 7 11 57 9 15.8 -0.4 . 1 102 TYR 6 11 42 9 21.4 0.1 . 1 103 ARG 7 7 46 5 10.9 -0.8 . 1 104 ASN 6 1 22 0 0.0 -1.6 >sigma 1 105 GLU 5 0 12 0 0.0 -1.6 >sigma 1 106 ARG 7 0 10 0 0.0 -1.6 >sigma 1 107 SER 4 4 19 4 21.1 0.0 . 1 108 ARG 7 4 22 3 13.6 -0.5 . 1 109 ILE 6 14 48 10 20.8 0.0 . 1 110 ARG 7 9 45 4 8.9 -0.9 . 1 111 GLY 3 9 28 7 25.0 0.3 . 1 112 PHE 7 6 50 4 8.0 -1.0 . 1 113 TRP 10 10 40 6 15.0 -0.4 . 1 114 PHE 7 2 56 1 1.8 -1.4 >sigma 1 115 TYR 6 0 28 0 0.0 -1.6 >sigma 1 116 ASN 6 3 25 2 8.0 -1.0 . 1 117 SER 4 2 14 2 14.3 -0.5 . 1 118 GLU 5 7 16 6 37.5 1.3 >sigma 1 119 GLU 5 4 27 4 14.8 -0.5 . 1 120 CYS 4 4 24 4 16.7 -0.3 . 1 121 ASP 4 4 13 4 30.8 0.8 . 1 122 ARG 7 5 17 5 29.4 0.7 . 1 123 ILE 6 17 57 14 24.6 0.3 . 1 124 SER 4 9 22 8 36.4 1.2 >sigma 1 125 GLY 3 4 11 4 36.4 1.2 >sigma 1 126 LEU 7 6 32 6 18.8 -0.2 . 1 127 VAL 5 9 42 8 19.0 -0.1 . 1 128 ASN 6 5 22 5 22.7 0.2 . 1 129 GLY 3 4 15 4 26.7 0.5 . 1 130 LEU 7 9 31 9 29.0 0.6 . 1 131 LEU 7 6 33 6 18.2 -0.2 . 1 132 LYS 7 4 18 4 22.2 0.1 . 1 133 SER 4 4 11 3 27.3 0.5 . 1 134 LYS 7 2 3 1 33.3 1.0 . 2 1 GLY 3 0 2 0 0.0 -1.6 >sigma 2 2 PRO 5 0 5 0 0.0 -1.6 >sigma 2 3 GLN 7 2 6 1 16.7 -0.3 . 2 4 ASP 4 3 6 1 16.7 -0.3 . 2 5 PRO 5 1 7 0 0.0 -1.6 >sigma 2 6 LEU 7 0 8 0 0.0 -1.6 >sigma 2 7 LEU 7 0 9 0 0.0 -1.6 >sigma 2 8 GLN 7 0 10 0 0.0 -1.6 >sigma 2 9 GLN 7 0 11 0 0.0 -1.6 >sigma 2 10 GLN 7 1 12 1 8.3 -0.9 . 2 11 ARG 7 3 8 2 25.0 0.3 . 2 12 ALA 3 3 7 1 14.3 -0.5 . 2 13 PRO 5 1 6 0 0.0 -1.6 >sigma 2 14 PHE 7 0 8 0 0.0 -1.6 >sigma 2 15 PRO 5 0 8 0 0.0 -1.6 >sigma 2 16 GLY 3 0 6 0 0.0 -1.6 >sigma 2 17 GLN 7 2 8 1 12.5 -0.6 . 2 18 MET 6 10 29 8 27.6 0.5 . 2 19 PRO 5 3 11 1 9.1 -0.9 . 2 20 ASN 6 4 6 3 50.0 2.2 >sigma 2 21 LEU 7 12 32 9 28.1 0.6 . 2 22 PRO 5 2 11 1 9.1 -0.9 . 2 23 LYS 7 6 26 4 15.4 -0.4 . 2 24 PRO 5 2 25 1 4.0 -1.3 >sigma 2 25 PRO 5 0 13 0 0.0 -1.6 >sigma 2 26 LEU 7 1 10 1 10.0 -0.8 . 2 27 PHE 7 3 17 3 17.6 -0.2 . 2 28 TRP 10 9 61 8 13.1 -0.6 . 2 29 GLN 7 5 28 5 17.9 -0.2 . 2 30 GLN 7 4 16 4 25.0 0.3 . 2 31 GLU 5 4 19 4 21.1 0.0 . 2 32 ALA 3 6 23 6 26.1 0.4 . 2 33 GLN 7 4 18 4 22.2 0.1 . 2 34 LYS 7 3 15 3 20.0 -0.1 . 2 35 GLN 7 1 17 1 5.9 -1.1 >sigma 2 36 GLU 5 2 26 2 7.7 -1.0 . 2 37 ALA 3 2 9 1 11.1 -0.7 . 2 38 LEU 7 2 2 1 50.0 2.2 >sigma stop_ save_
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