NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
538487 | 2lrn | 18387 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lrn save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 152 _NOE_completeness_stats.Total_atom_count 2428 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 843 _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 56.1 _NOE_completeness_stats.Constraint_unexpanded_count 2791 _NOE_completeness_stats.Constraint_count 2929 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2343 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 106 _NOE_completeness_stats.Constraint_intraresidue_count 516 _NOE_completeness_stats.Constraint_surplus_count 155 _NOE_completeness_stats.Constraint_observed_count 2152 _NOE_completeness_stats.Constraint_expected_count 2224 _NOE_completeness_stats.Constraint_matched_count 1247 _NOE_completeness_stats.Constraint_unmatched_count 905 _NOE_completeness_stats.Constraint_exp_nonobs_count 977 _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 610 661 408 61.7 1.0 >sigma medium-range 520 507 273 53.8 -0.5 . long-range 1022 1056 566 53.6 -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 8 6 0 1 1 3 1 0 0 0 . 0 75.0 75.0 shell 2.00 2.50 201 158 1 18 37 21 25 19 6 8 . 23 78.6 78.5 shell 2.50 3.00 400 274 0 7 29 53 61 30 30 8 . 56 68.5 71.9 shell 3.00 3.50 627 355 0 0 1 38 88 45 37 16 . 130 56.6 64.2 shell 3.50 4.00 988 454 0 0 0 14 100 82 58 30 . 170 46.0 56.1 shell 4.00 4.50 1488 416 0 0 0 0 23 68 85 48 . 192 28.0 44.8 shell 4.50 5.00 2018 249 0 0 0 0 1 24 49 33 . 142 12.3 33.4 shell 5.00 5.50 2645 153 0 0 0 0 0 2 11 27 . 113 5.8 24.7 shell 5.50 6.00 2973 63 0 0 0 0 0 0 3 8 . 52 2.1 18.8 shell 6.00 6.50 3306 22 0 0 0 0 0 0 0 0 . 22 0.7 14.7 shell 6.50 7.00 3572 1 0 0 0 0 0 0 0 0 . 1 0.0 11.8 shell 7.00 7.50 3953 1 0 0 0 0 0 0 0 0 . 1 0.0 9.7 shell 7.50 8.00 4414 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1 shell 8.00 8.50 4742 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9 shell 8.50 9.00 5044 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9 sums . . 36379 2152 1 26 68 129 299 270 279 178 . 902 . . 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 -3.0 >sigma 1 2 SER 4 3 10 1 10.0 -2.4 >sigma 1 3 LEU 7 19 26 12 46.2 -0.4 . 1 4 ALA 3 7 12 2 16.7 -2.1 >sigma 1 5 THR 4 11 15 8 53.3 -0.0 . 1 6 GLY 3 12 14 8 57.1 0.2 . 1 7 SER 4 21 16 11 68.8 0.8 . 1 8 VAL 5 21 18 11 61.1 0.4 . 1 9 ALA 3 26 26 18 69.2 0.8 . 1 10 PRO 5 18 16 12 75.0 1.2 >sigma 1 11 ALA 3 9 14 5 35.7 -1.0 >sigma 1 12 ILE 6 38 53 25 47.2 -0.4 . 1 13 THR 4 21 16 9 56.3 0.1 . 1 14 GLY 3 28 23 14 60.9 0.4 . 1 15 ILE 6 39 31 17 54.8 0.0 . 1 16 ASP 4 31 26 17 65.4 0.6 . 1 17 LEU 7 37 35 22 62.9 0.5 . 1 18 LYS 7 24 24 18 75.0 1.2 >sigma 1 19 GLY 3 13 12 8 66.7 0.7 . 1 20 ASN 6 28 29 18 62.1 0.4 . 1 21 SER 4 25 12 10 83.3 1.6 >sigma 1 22 VAL 5 46 29 20 69.0 0.8 . 1 23 SER 4 29 18 15 83.3 1.6 >sigma 1 24 LEU 7 51 50 24 48.0 -0.3 . 1 25 ASN 6 25 21 14 66.7 0.7 . 1 26 ASP 4 22 19 14 73.7 1.1 >sigma 1 27 PHE 7 49 40 24 60.0 0.3 . 1 28 LYS 7 31 30 18 60.0 0.3 . 1 29 GLY 3 13 13 10 76.9 1.3 >sigma 1 30 LYS 7 37 28 18 64.3 0.6 . 1 31 TYR 6 47 38 20 52.6 -0.1 . 1 32 VAL 5 48 40 17 42.5 -0.6 . 1 33 LEU 7 60 62 35 56.5 0.1 . 1 34 VAL 5 55 53 34 64.2 0.6 . 1 35 ASP 4 36 24 14 58.3 0.2 . 1 36 PHE 7 58 59 39 66.1 0.7 . 1 37 TRP 10 62 55 36 65.5 0.6 . 1 38 PHE 7 32 42 22 52.4 -0.1 . 1 39 ALA 3 30 22 12 54.5 0.0 . 1 40 GLY 3 11 12 8 66.7 0.7 . 1 41 CYS 4 10 12 3 25.0 -1.6 >sigma 1 42 SER 4 10 10 5 50.0 -0.2 . 1 43 TRP 10 17 23 10 43.5 -0.6 . 1 44 CYS 4 22 31 14 45.2 -0.5 . 1 45 ARG 7 22 28 14 50.0 -0.2 . 1 46 LYS 7 30 30 18 60.0 0.3 . 1 47 GLU 5 28 32 17 53.1 -0.1 . 1 48 THR 4 36 36 28 77.8 1.3 >sigma 1 49 PRO 5 16 22 13 59.1 0.3 . 1 50 TYR 6 46 31 20 64.5 0.6 . 1 51 LEU 7 59 55 33 60.0 0.3 . 1 52 LEU 7 43 45 24 53.3 -0.0 . 1 53 LYS 7 29 27 18 66.7 0.7 . 1 54 THR 4 40 41 26 63.4 0.5 . 1 55 TYR 6 51 51 30 58.8 0.3 . 1 56 ASN 6 23 21 14 66.7 0.7 . 1 57 ALA 3 23 15 12 80.0 1.4 >sigma 1 58 PHE 7 54 66 34 51.5 -0.1 . 1 59 LYS 7 28 27 15 55.6 0.1 . 1 60 ASP 4 8 13 7 53.8 -0.0 . 1 61 LYS 7 27 33 17 51.5 -0.1 . 1 62 GLY 3 9 13 6 46.2 -0.4 . 1 63 PHE 7 72 68 38 55.9 0.1 . 1 64 THR 4 38 24 17 70.8 0.9 . 1 65 ILE 6 66 70 42 60.0 0.3 . 1 66 TYR 6 60 50 37 74.0 1.1 >sigma 1 67 GLY 3 32 25 18 72.0 1.0 . 1 68 VAL 5 51 50 31 62.0 0.4 . 1 69 SER 4 23 28 15 53.6 -0.0 . 1 70 THR 4 31 33 18 54.5 0.0 . 1 71 ASP 4 22 26 14 53.8 -0.0 . 1 72 ARG 7 11 11 7 63.6 0.5 . 1 73 ARG 7 24 25 13 52.0 -0.1 . 1 74 GLU 5 17 31 12 38.7 -0.8 . 1 75 GLU 5 15 20 8 40.0 -0.8 . 1 76 ASP 4 24 26 16 61.5 0.4 . 1 77 TRP 10 74 78 49 62.8 0.5 . 1 78 LYS 7 37 43 19 44.2 -0.5 . 1 79 LYS 7 19 29 13 44.8 -0.5 . 1 80 ALA 3 27 33 16 48.5 -0.3 . 1 81 ILE 6 51 52 31 59.6 0.3 . 1 82 GLU 5 15 21 10 47.6 -0.4 . 1 83 GLU 5 14 21 10 47.6 -0.4 . 1 84 ASP 4 14 17 10 58.8 0.3 . 1 85 LYS 7 14 23 10 43.5 -0.6 . 1 86 SER 4 34 27 19 70.4 0.9 . 1 87 TYR 6 22 20 12 60.0 0.3 . 1 88 TRP 10 78 71 50 70.4 0.9 . 1 89 ASN 6 23 16 12 75.0 1.2 >sigma 1 90 GLN 7 28 49 20 40.8 -0.7 . 1 91 VAL 5 54 47 28 59.6 0.3 . 1 92 LEU 7 44 45 26 57.8 0.2 . 1 93 LEU 7 50 62 28 45.2 -0.5 . 1 94 GLN 7 33 30 17 56.7 0.1 . 1 95 LYS 7 14 12 9 75.0 1.2 >sigma 1 96 ASP 4 18 16 10 62.5 0.5 . 1 97 ASP 4 21 24 15 62.5 0.5 . 1 98 VAL 5 36 43 20 46.5 -0.4 . 1 99 LYS 7 14 16 9 56.3 0.1 . 1 100 ASP 4 15 16 12 75.0 1.2 >sigma 1 101 VAL 5 36 47 25 53.2 -0.0 . 1 102 LEU 7 40 50 25 50.0 -0.2 . 1 103 GLU 5 14 15 11 73.3 1.1 >sigma 1 104 SER 4 14 18 9 50.0 -0.2 . 1 105 TYR 6 32 54 23 42.6 -0.6 . 1 106 CYS 4 8 9 4 44.4 -0.5 . 1 107 ILE 6 40 41 23 56.1 0.1 . 1 108 VAL 5 10 8 7 87.5 1.8 >sigma 1 109 GLY 3 8 10 7 70.0 0.9 . 1 110 PHE 7 22 34 13 38.2 -0.9 . 1 111 PRO 5 15 26 10 38.5 -0.9 . 1 112 HIS 6 15 25 6 24.0 -1.7 >sigma 1 113 ILE 6 57 49 23 46.9 -0.4 . 1 114 ILE 6 66 62 35 56.5 0.1 . 1 115 LEU 7 59 56 30 53.6 -0.0 . 1 116 VAL 5 44 51 19 37.3 -0.9 . 1 117 ASP 4 27 23 17 73.9 1.1 >sigma 1 118 PRO 5 31 26 19 73.1 1.0 >sigma 1 119 GLU 5 21 25 16 64.0 0.5 . 1 120 GLY 3 18 21 12 57.1 0.2 . 1 121 LYS 7 40 41 24 58.5 0.2 . 1 122 ILE 6 54 62 37 59.7 0.3 . 1 123 VAL 5 33 27 14 51.9 -0.1 . 1 124 ALA 3 31 27 16 59.3 0.3 . 1 125 LYS 7 26 39 21 53.8 -0.0 . 1 126 GLU 5 19 19 11 57.9 0.2 . 1 127 LEU 7 50 47 23 48.9 -0.3 . 1 128 ARG 7 17 17 11 64.7 0.6 . 1 129 GLY 3 17 18 7 38.9 -0.8 . 1 130 ASP 4 16 13 9 69.2 0.8 . 1 131 ASP 4 24 19 13 68.4 0.8 . 1 132 LEU 7 45 53 20 37.7 -0.9 . 1 133 TYR 6 37 41 28 68.3 0.8 . 1 134 ASN 6 25 20 16 80.0 1.4 >sigma 1 135 THR 4 28 33 20 60.6 0.4 . 1 136 VAL 5 50 52 35 67.3 0.7 . 1 137 GLU 5 29 37 19 51.4 -0.1 . 1 138 LYS 7 21 20 14 70.0 0.9 . 1 139 PHE 7 45 24 19 79.2 1.4 >sigma 1 140 VAL 5 47 42 23 54.8 0.0 . 1 141 ASN 6 18 22 12 54.5 0.0 . 1 142 GLY 3 6 7 3 42.9 -0.6 . 1 143 ALA 3 6 6 3 50.0 -0.2 . 1 144 LYS 7 1 7 1 14.3 -2.2 >sigma 1 145 GLU 5 1 9 0 0.0 -3.0 >sigma 1 146 GLY 3 0 8 0 0.0 -3.0 >sigma 1 147 HIS 6 0 6 0 0.0 -3.0 >sigma 1 148 HIS 6 0 7 0 0.0 -3.0 >sigma 1 149 HIS 6 0 8 0 0.0 -3.0 >sigma 1 150 HIS 6 0 8 0 0.0 -3.0 >sigma 1 151 HIS 6 1 8 1 12.5 -2.3 >sigma 1 152 HIS 6 1 4 1 25.0 -1.6 >sigma stop_ save_
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