NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
637955 | 6d74 | 30458 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6d74 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 157 _NOE_completeness_stats.Total_atom_count 2575 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 924 _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 31.8 _NOE_completeness_stats.Constraint_unexpanded_count 1819 _NOE_completeness_stats.Constraint_count 1819 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2210 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 178 _NOE_completeness_stats.Constraint_intraresidue_count 519 _NOE_completeness_stats.Constraint_surplus_count 84 _NOE_completeness_stats.Constraint_observed_count 1038 _NOE_completeness_stats.Constraint_expected_count 2140 _NOE_completeness_stats.Constraint_matched_count 680 _NOE_completeness_stats.Constraint_unmatched_count 358 _NOE_completeness_stats.Constraint_exp_nonobs_count 1460 _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 380 734 270 36.8 1.0 >sigma medium-range 342 662 198 29.9 -0.4 . long-range 316 744 212 28.5 -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 7 3 0 0 1 1 1 0 0 0 . 0 42.9 42.9 shell 2.00 2.50 151 84 0 1 25 29 23 4 2 0 . 0 55.6 55.1 shell 2.50 3.00 451 238 0 2 92 94 33 13 4 0 . 0 52.8 53.4 shell 3.00 3.50 503 157 0 0 20 49 56 26 6 0 . 0 31.2 43.3 shell 3.50 4.00 1028 198 0 0 10 50 75 46 17 0 . 0 19.3 31.8 shell 4.00 4.50 1472 192 0 0 3 20 61 71 33 4 . 0 13.0 24.1 shell 4.50 5.00 2196 109 0 0 2 2 18 51 33 3 . 0 5.0 16.9 shell 5.00 5.50 2813 41 0 0 0 0 4 18 18 0 . 1 1.5 11.9 shell 5.50 6.00 3332 10 0 0 0 0 2 1 6 1 . 0 0.3 8.6 shell 6.00 6.50 3596 3 0 0 1 0 0 1 1 0 . 0 0.1 6.7 shell 6.50 7.00 4070 1 0 0 0 0 0 1 0 0 . 0 0.0 5.3 shell 7.00 7.50 4247 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3 shell 7.50 8.00 4915 1 0 0 0 0 0 0 1 0 . 0 0.0 3.6 shell 8.00 8.50 5281 1 0 0 0 0 0 1 0 0 . 0 0.0 3.0 shell 8.50 9.00 5376 0 0 0 0 0 0 0 0 0 . 0 0.0 2.6 sums . . 39438 1038 0 3 154 245 273 233 121 8 . 1 . . 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 2 MET 6 9 9 3 33.3 0.1 . 1 3 GLU 5 8 12 7 58.3 1.8 >sigma 1 4 ASN 6 9 23 8 34.8 0.2 . 1 5 LEU 7 15 39 7 17.9 -0.9 . 1 6 LYS 7 8 17 5 29.4 -0.2 . 1 7 HIS 6 6 25 4 16.0 -1.1 >sigma 1 8 ILE 6 15 65 13 20.0 -0.8 . 1 9 ILE 6 20 58 16 27.6 -0.3 . 1 10 THR 4 13 19 8 42.1 0.7 . 1 11 LEU 7 18 51 11 21.6 -0.7 . 1 12 GLY 3 17 28 11 39.3 0.5 . 1 13 GLN 7 17 28 8 28.6 -0.2 . 1 14 VAL 5 15 34 10 29.4 -0.2 . 1 15 ILE 6 22 70 19 27.1 -0.3 . 1 16 HIS 6 22 30 18 60.0 1.9 >sigma 1 17 LYS 7 11 16 9 56.3 1.6 >sigma 1 18 ARG 7 13 44 8 18.2 -0.9 . 1 19 CYS 4 20 25 12 48.0 1.1 >sigma 1 20 GLU 5 10 10 5 50.0 1.2 >sigma 1 21 GLU 5 12 24 7 29.2 -0.2 . 1 22 MET 6 22 40 15 37.5 0.4 . 1 23 LYS 7 9 13 4 30.8 -0.1 . 1 24 TYR 6 19 37 10 27.0 -0.3 . 1 25 CYS 4 9 29 6 20.7 -0.7 . 1 26 LYS 7 6 13 5 38.5 0.4 . 1 27 LYS 7 8 31 8 25.8 -0.4 . 1 28 GLN 7 10 46 8 17.4 -1.0 . 1 29 CYS 4 8 24 8 33.3 0.1 . 1 30 ARG 7 10 16 8 50.0 1.2 >sigma 1 31 ARG 7 5 27 3 11.1 -1.4 >sigma 1 32 LEU 7 35 44 21 47.7 1.1 >sigma 1 33 GLY 3 8 17 5 29.4 -0.2 . 1 34 HIS 6 6 15 5 33.3 0.1 . 1 35 ARG 7 11 43 7 16.3 -1.0 >sigma 1 36 VAL 5 26 52 16 30.8 -0.1 . 1 37 LEU 7 23 32 18 56.3 1.6 >sigma 1 38 GLY 3 9 10 4 40.0 0.5 . 1 39 LEU 7 20 45 13 28.9 -0.2 . 1 40 ILE 6 29 62 14 22.6 -0.6 . 1 41 LYS 7 14 20 7 35.0 0.2 . 1 42 PRO 5 15 32 11 34.4 0.2 . 1 43 LEU 7 18 54 13 24.1 -0.5 . 1 44 GLU 5 16 31 13 41.9 0.7 . 1 45 MET 6 10 20 5 25.0 -0.5 . 1 46 LEU 7 12 28 9 32.1 0.0 . 1 47 GLN 7 15 33 7 21.2 -0.7 . 1 48 ASP 4 4 13 2 15.4 -1.1 >sigma 1 49 GLN 7 4 12 2 16.7 -1.0 >sigma 1 50 GLY 3 1 10 1 10.0 -1.5 >sigma 1 51 LYS 7 1 8 1 12.5 -1.3 >sigma 1 52 ARG 7 0 8 0 0.0 -2.1 >sigma 1 53 SER 4 10 6 2 33.3 0.1 . 1 54 VAL 5 10 7 4 57.1 1.7 >sigma 1 55 PRO 5 11 16 8 50.0 1.2 >sigma 1 56 SER 4 10 23 7 30.4 -0.1 . 1 57 GLU 5 2 10 2 20.0 -0.8 . 1 58 LYS 7 9 34 7 20.6 -0.7 . 1 59 LEU 7 29 46 18 39.1 0.5 . 1 60 THR 4 17 19 12 63.2 2.1 >sigma 1 61 THR 4 16 24 13 54.2 1.5 >sigma 1 62 ALA 3 13 32 9 28.1 -0.2 . 1 63 MET 6 23 52 17 32.7 0.1 . 1 64 ASN 6 17 25 12 48.0 1.1 >sigma 1 65 ARG 7 12 32 6 18.8 -0.9 . 1 66 PHE 7 36 63 24 38.1 0.4 . 1 67 LYS 7 12 49 9 18.4 -0.9 . 1 68 ALA 3 6 21 3 14.3 -1.2 >sigma 1 69 ALA 3 13 33 8 24.2 -0.5 . 1 70 LEU 7 27 58 17 29.3 -0.2 . 1 71 GLU 5 13 27 9 33.3 0.1 . 1 72 GLU 5 3 22 1 4.5 -1.8 >sigma 1 73 ALA 3 17 33 11 33.3 0.1 . 1 74 ASN 6 15 34 12 35.3 0.2 . 1 75 GLY 3 8 13 5 38.5 0.4 . 1 76 GLU 5 6 35 4 11.4 -1.4 >sigma 1 77 ILE 6 30 65 18 27.7 -0.3 . 1 78 GLU 5 7 23 4 17.4 -1.0 . 1 79 LYS 7 7 16 7 43.8 0.8 . 1 80 PHE 7 27 63 21 33.3 0.1 . 1 81 SER 4 11 18 8 44.4 0.8 . 1 82 ASN 6 6 17 5 29.4 -0.2 . 1 83 ARG 7 4 36 2 5.6 -1.7 >sigma 1 84 SER 4 3 13 2 15.4 -1.1 >sigma 1 85 ASN 6 6 23 5 21.7 -0.7 . 1 86 ILE 6 36 64 25 39.1 0.5 . 1 87 CYS 4 20 26 12 46.2 1.0 . 1 88 ARG 7 10 18 5 27.8 -0.3 . 1 89 PHE 7 23 39 13 33.3 0.1 . 1 90 LEU 7 25 55 17 30.9 -0.1 . 1 91 THR 4 11 14 6 42.9 0.7 . 1 92 ALA 3 13 12 7 58.3 1.8 >sigma 1 93 SER 4 4 14 1 7.1 -1.6 >sigma 1 94 GLN 7 1 7 0 0.0 -2.1 >sigma 1 95 ASP 4 1 10 1 10.0 -1.5 >sigma 1 96 LYS 7 0 10 0 0.0 -2.1 >sigma 1 97 ILE 6 24 46 15 32.6 0.1 . 1 98 LEU 7 28 59 20 33.9 0.1 . 1 99 PHE 7 47 63 30 47.6 1.0 >sigma 1 100 LYS 7 15 25 8 32.0 0.0 . 1 101 ASP 4 10 17 8 47.1 1.0 >sigma 1 102 VAL 5 33 50 25 50.0 1.2 >sigma 1 103 ASN 6 17 31 12 38.7 0.5 . 1 104 ARG 7 11 18 9 50.0 1.2 >sigma 1 105 LYS 7 11 32 10 31.3 -0.0 . 1 106 LEU 7 31 46 17 37.0 0.3 . 1 107 SER 4 19 22 15 68.2 2.4 >sigma 1 108 ASP 4 16 21 10 47.6 1.0 >sigma 1 109 VAL 5 32 49 21 42.9 0.7 . 1 110 TRP 10 33 64 23 35.9 0.3 . 1 111 LYS 7 12 18 8 44.4 0.8 . 1 112 GLU 5 15 19 9 47.4 1.0 >sigma 1 113 LEU 7 26 62 20 32.3 0.0 . 1 114 SER 4 22 21 12 57.1 1.7 >sigma 1 115 LEU 7 12 19 5 26.3 -0.4 . 1 116 LEU 7 25 46 16 34.8 0.2 . 1 117 LEU 7 35 58 22 37.9 0.4 . 1 118 GLN 7 10 17 5 29.4 -0.2 . 1 119 VAL 5 8 21 7 33.3 0.1 . 1 120 GLU 5 9 21 7 33.3 0.1 . 1 121 GLN 7 16 27 6 22.2 -0.6 . 1 122 ARG 7 3 8 3 37.5 0.4 . 1 123 MET 6 26 39 18 46.2 1.0 . 1 124 PRO 5 10 7 4 57.1 1.7 >sigma 1 125 VAL 5 17 27 9 33.3 0.1 . 1 126 SER 4 6 6 4 66.7 2.3 >sigma 1 127 PRO 5 5 15 4 26.7 -0.3 . 1 128 ILE 6 12 27 7 25.9 -0.4 . 1 129 SER 4 1 9 1 11.1 -1.4 >sigma 1 130 GLN 7 1 12 0 0.0 -2.1 >sigma 1 131 GLY 3 3 15 1 6.7 -1.7 >sigma 1 132 ALA 3 3 13 2 15.4 -1.1 >sigma 1 133 SER 4 1 12 1 8.3 -1.6 >sigma 1 134 TRP 10 23 46 13 28.3 -0.2 . 1 135 ALA 3 10 12 4 33.3 0.1 . 1 136 GLN 7 4 16 4 25.0 -0.5 . 1 137 GLU 5 6 18 6 33.3 0.1 . 1 138 ASP 4 17 25 11 44.0 0.8 . 1 139 GLN 7 13 19 7 36.8 0.3 . 1 140 GLN 7 4 18 2 11.1 -1.4 >sigma 1 141 ASP 4 8 24 5 20.8 -0.7 . 1 142 ALA 3 24 27 15 55.6 1.6 >sigma 1 143 ASP 4 7 14 5 35.7 0.3 . 1 144 GLU 5 7 23 6 26.1 -0.4 . 1 145 ASP 4 13 25 9 36.0 0.3 . 1 146 ARG 7 9 28 6 21.4 -0.7 . 1 147 ARG 7 6 18 4 22.2 -0.6 . 1 148 ALA 3 8 13 5 38.5 0.4 . 1 149 PHE 7 29 51 20 39.2 0.5 . 1 150 GLN 7 9 28 6 21.4 -0.7 . 1 151 MET 6 2 8 1 12.5 -1.3 >sigma 1 152 LEU 7 12 18 8 44.4 0.8 . 1 153 ARG 7 5 6 3 50.0 1.2 >sigma 1 154 ARG 7 2 10 2 20.0 -0.8 . 1 155 ASP 4 0 9 0 0.0 -2.1 >sigma 1 156 ASN 6 6 9 4 44.4 0.8 . 1 157 GLU 5 4 4 3 75.0 2.9 >sigma stop_ save_
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