NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
614818 | 2nce | 26016 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2nce save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 141 _NOE_completeness_stats.Total_atom_count 2288 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 807 _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 2484 _NOE_completeness_stats.Constraint_count 2657 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2100 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 66 _NOE_completeness_stats.Constraint_intraresidue_count 612 _NOE_completeness_stats.Constraint_surplus_count 70 _NOE_completeness_stats.Constraint_observed_count 1909 _NOE_completeness_stats.Constraint_expected_count 2071 _NOE_completeness_stats.Constraint_matched_count 758 _NOE_completeness_stats.Constraint_unmatched_count 1151 _NOE_completeness_stats.Constraint_exp_nonobs_count 1313 _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 685 574 328 57.1 1.0 . medium-range 333 328 117 35.7 -0.2 . long-range 891 1169 313 26.8 -0.7 . 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 18 13 1 3 2 1 0 0 0 0 . 0 72.2 72.2 shell 2.00 2.50 216 142 10 43 43 19 10 9 3 1 . 3 65.7 66.2 shell 2.50 3.00 320 151 3 15 32 32 24 15 11 6 . 13 47.2 55.2 shell 3.00 3.50 575 195 1 5 16 21 36 38 32 21 . 24 33.9 44.4 shell 3.50 4.00 942 257 0 0 3 10 36 43 58 32 . 75 27.3 36.6 shell 4.00 4.50 1459 327 0 0 1 3 10 18 42 49 . 204 22.4 30.7 shell 4.50 5.00 2047 320 0 0 0 0 3 14 20 30 . 253 15.6 25.2 shell 5.00 5.50 2350 223 0 0 0 0 0 1 8 27 . 187 9.5 20.5 shell 5.50 6.00 2843 138 0 0 0 0 1 1 3 5 . 128 4.9 16.4 shell 6.00 6.50 3126 66 0 0 0 0 0 0 0 0 . 66 2.1 13.2 shell 6.50 7.00 3599 42 0 0 0 0 0 0 0 0 . 42 1.2 10.7 shell 7.00 7.50 3856 23 0 0 0 0 0 0 0 0 . 23 0.6 8.9 shell 7.50 8.00 4126 6 0 0 0 0 0 0 0 0 . 6 0.1 7.5 shell 8.00 8.50 4748 5 0 0 0 0 0 0 0 0 . 5 0.1 6.3 shell 8.50 9.00 4963 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4 sums . . 35188 1908 15 66 97 86 120 139 177 171 . 1,029 . . 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 HIS 6 0 3 0 0.0 -2.4 >sigma 1 2 THR 4 17 13 7 53.8 0.9 . 1 3 GLU 5 22 21 9 42.9 0.2 . 1 4 LYS 7 27 19 10 52.6 0.8 . 1 5 ARG 7 17 12 5 41.7 0.1 . 1 6 GLY 3 22 18 7 38.9 -0.0 . 1 7 ARG 7 28 43 12 27.9 -0.7 . 1 8 ILE 6 54 72 28 38.9 -0.0 . 1 9 TYR 6 49 49 25 51.0 0.7 . 1 10 LEU 7 48 73 20 27.4 -0.7 . 1 11 LYS 7 46 49 27 55.1 0.9 . 1 12 ALA 3 25 32 9 28.1 -0.7 . 1 13 GLU 5 37 26 11 42.3 0.2 . 1 14 VAL 5 33 31 8 25.8 -0.8 . 1 15 THR 4 24 15 9 60.0 1.2 >sigma 1 16 ASP 4 20 10 9 90.0 3.0 >sigma 1 17 GLU 5 18 8 4 50.0 0.6 . 1 18 LYS 7 33 29 13 44.8 0.3 . 1 19 LEU 7 44 55 17 30.9 -0.5 . 1 20 HIS 6 25 20 10 50.0 0.6 . 1 21 VAL 5 38 50 10 20.0 -1.2 >sigma 1 22 THR 4 53 35 22 62.9 1.4 >sigma 1 23 VAL 5 52 58 25 43.1 0.2 . 1 24 ARG 7 23 38 11 28.9 -0.6 . 1 25 ASP 4 35 30 20 66.7 1.6 >sigma 1 26 ALA 3 36 33 16 48.5 0.5 . 1 27 LYS 7 43 41 20 48.8 0.6 . 1 28 ASN 6 19 17 6 35.3 -0.3 . 1 29 LEU 7 38 50 15 30.0 -0.6 . 1 30 ILE 6 19 33 7 21.2 -1.1 >sigma 1 31 PRO 5 0 23 0 0.0 -2.4 >sigma 1 32 MET 6 14 47 7 14.9 -1.5 >sigma 1 33 ASP 4 21 17 7 41.2 0.1 . 1 34 PRO 5 10 10 2 20.0 -1.2 >sigma 1 35 ASN 6 10 13 4 30.8 -0.5 . 1 36 GLY 3 20 14 6 42.9 0.2 . 1 37 LEU 7 40 39 15 38.5 -0.1 . 1 38 SER 4 20 32 12 37.5 -0.1 . 1 39 ASP 4 12 17 6 35.3 -0.3 . 1 40 PRO 5 12 45 4 8.9 -1.8 >sigma 1 41 TYR 6 42 53 18 34.0 -0.3 . 1 42 VAL 5 42 51 15 29.4 -0.6 . 1 43 LYS 7 29 50 8 16.0 -1.4 >sigma 1 44 LEU 7 40 55 9 16.4 -1.4 >sigma 1 45 LYS 7 32 43 10 23.3 -1.0 . 1 46 LEU 7 28 44 11 25.0 -0.9 . 1 47 ILE 6 27 46 11 23.9 -0.9 . 1 48 PRO 5 12 20 5 25.0 -0.9 . 1 49 ASP 4 20 25 10 40.0 0.0 . 1 50 PRO 5 18 18 8 44.4 0.3 . 1 51 LYS 7 30 35 17 48.6 0.5 . 1 52 ASN 6 34 32 11 34.4 -0.3 . 1 53 GLU 5 20 20 13 65.0 1.5 >sigma 1 54 SER 4 20 18 8 44.4 0.3 . 1 55 LYS 7 45 53 15 28.3 -0.7 . 1 56 GLN 7 43 23 10 43.5 0.2 . 1 57 LYS 7 31 25 9 36.0 -0.2 . 1 58 THR 4 40 38 21 55.3 1.0 . 1 59 LYS 7 27 14 9 64.3 1.5 >sigma 1 60 THR 4 31 33 14 42.4 0.2 . 1 61 ILE 6 45 42 19 45.2 0.3 . 1 62 ARG 7 28 14 9 64.3 1.5 >sigma 1 63 SER 4 25 21 11 52.4 0.8 . 1 64 THR 4 35 29 16 55.2 0.9 . 1 65 LEU 7 42 44 18 40.9 0.1 . 1 66 ASN 6 36 15 6 40.0 0.0 . 1 67 PRO 5 17 47 8 17.0 -1.4 >sigma 1 68 GLN 7 38 25 19 76.0 2.2 >sigma 1 69 TRP 10 55 69 23 33.3 -0.4 . 1 70 ASN 6 26 19 10 52.6 0.8 . 1 71 GLU 5 28 30 14 46.7 0.4 . 1 72 SER 4 21 13 8 61.5 1.3 >sigma 1 73 PHE 7 42 44 15 34.1 -0.3 . 1 74 THR 4 40 28 15 53.6 0.8 . 1 75 PHE 7 41 43 11 25.6 -0.8 . 1 76 LYS 7 35 39 11 28.2 -0.7 . 1 77 LEU 7 16 26 4 15.4 -1.5 >sigma 1 78 LYS 7 16 13 5 38.5 -0.1 . 1 79 PRO 5 12 12 4 33.3 -0.4 . 1 80 SER 4 19 11 9 81.8 2.6 >sigma 1 81 ASP 4 25 22 10 45.5 0.4 . 1 82 LYS 7 39 25 16 64.0 1.5 >sigma 1 83 ASP 4 23 10 6 60.0 1.2 >sigma 1 84 ARG 7 26 33 9 27.3 -0.7 . 1 85 ARG 7 30 30 10 33.3 -0.4 . 1 86 LEU 7 35 56 15 26.8 -0.8 . 1 87 SER 4 27 19 8 42.1 0.2 . 1 88 VAL 5 20 55 10 18.2 -1.3 >sigma 1 89 GLU 5 13 35 5 14.3 -1.5 >sigma 1 90 ILE 6 34 65 16 24.6 -0.9 . 1 91 TRP 10 20 35 6 17.1 -1.3 >sigma 1 92 ASP 4 8 24 5 20.8 -1.1 >sigma 1 93 TRP 10 22 20 8 40.0 0.0 . 1 94 ASP 4 7 12 4 33.3 -0.4 . 1 95 ARG 7 5 8 3 37.5 -0.1 . 1 96 THR 4 3 9 1 11.1 -1.7 >sigma 1 97 THR 4 5 13 5 38.5 -0.1 . 1 98 ARG 7 11 12 8 66.7 1.6 >sigma 1 99 ASN 6 11 17 7 41.2 0.1 . 1 100 ASP 4 2 16 2 12.5 -1.6 >sigma 1 101 PHE 7 25 37 12 32.4 -0.4 . 1 102 MET 6 22 37 12 32.4 -0.4 . 1 103 GLY 3 26 22 11 50.0 0.6 . 1 104 SER 4 22 27 9 33.3 -0.4 . 1 105 LEU 7 29 49 11 22.4 -1.0 >sigma 1 106 SER 4 36 20 13 65.0 1.5 >sigma 1 107 PHE 7 43 59 14 23.7 -0.9 . 1 108 GLY 3 19 19 8 42.1 0.2 . 1 109 VAL 5 50 41 21 51.2 0.7 . 1 110 SER 4 37 18 13 72.2 2.0 >sigma 1 111 GLU 5 48 30 18 60.0 1.2 >sigma 1 112 LEU 7 61 50 24 48.0 0.5 . 1 113 MET 6 35 31 16 51.6 0.7 . 1 114 LYS 7 39 24 14 58.3 1.1 >sigma 1 115 MET 6 28 24 11 45.8 0.4 . 1 116 PRO 5 34 25 12 48.0 0.5 . 1 117 ALA 3 35 26 11 42.3 0.2 . 1 118 SER 4 28 23 12 52.2 0.8 . 1 119 GLY 3 18 13 6 46.2 0.4 . 1 120 TRP 10 53 50 18 36.0 -0.2 . 1 121 TYR 6 43 50 15 30.0 -0.6 . 1 122 LYS 7 22 41 14 34.1 -0.3 . 1 123 LEU 7 20 42 8 19.0 -1.2 >sigma 1 124 LEU 7 26 33 7 21.2 -1.1 >sigma 1 125 ASN 6 34 19 11 57.9 1.1 >sigma 1 126 GLN 7 34 20 14 70.0 1.8 >sigma 1 127 GLU 5 22 18 13 72.2 2.0 >sigma 1 128 GLU 5 34 33 13 39.4 -0.0 . 1 129 GLY 3 20 22 8 36.4 -0.2 . 1 130 GLU 5 26 12 8 66.7 1.6 >sigma 1 131 TYR 6 18 18 5 27.8 -0.7 . 1 132 TYR 6 21 17 7 41.2 0.1 . 1 133 ASN 6 14 22 7 31.8 -0.5 . 1 134 VAL 5 16 28 6 21.4 -1.1 >sigma 1 135 PRO 5 16 19 4 21.1 -1.1 >sigma 1 136 ILE 6 41 51 22 43.1 0.2 . 1 137 PRO 5 9 15 7 46.7 0.4 . 1 138 GLU 5 12 18 4 22.2 -1.0 >sigma 1 139 GLY 3 4 3 1 33.3 -0.4 . stop_ save_
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