NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
477856 | 2l06 | 17031 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l06 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 155 _NOE_completeness_stats.Total_atom_count 2517 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 876 _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 48.0 _NOE_completeness_stats.Constraint_unexpanded_count 1897 _NOE_completeness_stats.Constraint_count 1897 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1899 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 120 _NOE_completeness_stats.Constraint_intraresidue_count 486 _NOE_completeness_stats.Constraint_surplus_count 21 _NOE_completeness_stats.Constraint_observed_count 1270 _NOE_completeness_stats.Constraint_expected_count 1881 _NOE_completeness_stats.Constraint_matched_count 902 _NOE_completeness_stats.Constraint_unmatched_count 368 _NOE_completeness_stats.Constraint_exp_nonobs_count 979 _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 453 736 338 45.9 -1.0 >sigma medium-range 391 525 261 49.7 0.7 . long-range 426 620 303 48.9 0.3 . 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 4 0 0 1 2 1 0 0 0 . 0 57.1 57.1 shell 2.00 2.50 149 115 0 1 19 59 26 5 5 0 . 0 77.2 76.3 shell 2.50 3.00 346 249 0 0 17 95 87 29 16 4 . 1 72.0 73.3 shell 3.00 3.50 506 256 0 0 2 33 88 83 40 9 . 1 50.6 61.9 shell 3.50 4.00 873 278 0 0 0 4 59 110 72 26 . 7 31.8 48.0 shell 4.00 4.50 1226 219 0 0 0 1 10 67 86 42 . 13 17.9 36.1 shell 4.50 5.00 1865 108 0 0 0 0 0 12 41 38 . 17 5.8 24.7 shell 5.00 5.50 2304 32 0 0 0 0 0 0 4 16 . 12 1.4 17.3 shell 5.50 6.00 2844 8 0 0 0 0 0 0 0 3 . 5 0.3 12.5 shell 6.00 6.50 3039 1 0 0 0 0 0 0 0 0 . 1 0.0 9.7 shell 6.50 7.00 3154 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8 shell 7.00 7.50 3417 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4 shell 7.50 8.00 3910 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4 shell 8.00 8.50 4195 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6 shell 8.50 9.00 4308 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 sums . . 32143 1270 0 1 39 194 271 306 264 138 . 57 . . 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 PRO 5 0 3 0 0.0 -2.3 >sigma 1 2 GLN 7 0 8 0 0.0 -2.3 >sigma 1 3 SER 4 0 9 0 0.0 -2.3 >sigma 1 4 TYR 6 0 8 0 0.0 -2.3 >sigma 1 5 PHE 7 0 9 0 0.0 -2.3 >sigma 1 6 ASN 6 0 9 0 0.0 -2.3 >sigma 1 7 ALA 3 0 7 0 0.0 -2.3 >sigma 1 8 ALA 3 0 7 0 0.0 -2.3 >sigma 1 9 ALA 3 0 7 0 0.0 -2.3 >sigma 1 10 LYS 7 2 8 2 25.0 -1.0 >sigma 1 11 ARG 7 5 9 4 44.4 -0.0 . 1 12 GLN 7 7 8 5 62.5 0.9 . 1 13 LYS 7 12 17 8 47.1 0.1 . 1 14 TYR 6 36 31 23 74.2 1.5 >sigma 1 15 ALA 3 25 22 18 81.8 1.8 >sigma 1 16 MET 6 39 38 29 76.3 1.6 >sigma 1 17 LYS 7 14 24 12 50.0 0.3 . 1 18 PRO 5 6 9 5 55.6 0.5 . 1 19 GLY 3 5 6 4 66.7 1.1 >sigma 1 20 LEU 7 30 42 21 50.0 0.3 . 1 21 SER 4 17 18 12 66.7 1.1 >sigma 1 22 ALA 3 15 13 8 61.5 0.8 . 1 23 LEU 7 18 18 12 66.7 1.1 >sigma 1 24 GLU 5 22 29 17 58.6 0.7 . 1 25 LYS 7 27 40 18 45.0 0.0 . 1 26 ASN 6 22 17 13 76.5 1.6 >sigma 1 27 ALA 3 17 17 13 76.5 1.6 >sigma 1 28 VAL 5 43 51 37 72.5 1.4 >sigma 1 29 ILE 6 34 54 28 51.9 0.3 . 1 30 LYS 7 13 19 11 57.9 0.6 . 1 31 ALA 3 22 24 15 62.5 0.9 . 1 32 ALA 3 22 31 19 61.3 0.8 . 1 33 TYR 6 19 40 16 40.0 -0.2 . 1 34 ARG 7 13 16 9 56.3 0.6 . 1 35 GLN 7 7 19 3 15.8 -1.5 >sigma 1 36 ILE 6 26 50 21 42.0 -0.1 . 1 37 PHE 7 16 46 11 23.9 -1.1 >sigma 1 38 GLU 5 11 10 6 60.0 0.8 . 1 39 ARG 7 13 11 6 54.5 0.5 . 1 40 ASP 4 5 10 4 40.0 -0.2 . 1 41 ILE 6 31 30 16 53.3 0.4 . 1 42 THR 4 13 13 5 38.5 -0.3 . 1 43 LYS 7 9 9 2 22.2 -1.1 >sigma 1 44 ALA 3 9 8 3 37.5 -0.4 . 1 45 TYR 6 24 27 16 59.3 0.7 . 1 46 SER 4 9 9 2 22.2 -1.1 >sigma 1 47 GLN 7 3 12 1 8.3 -1.8 >sigma 1 48 SER 4 9 15 6 40.0 -0.2 . 1 49 ILE 6 34 36 18 50.0 0.3 . 1 50 SER 4 9 17 8 47.1 0.1 . 1 51 TYR 6 11 26 11 42.3 -0.1 . 1 52 LEU 7 40 49 31 63.3 0.9 . 1 53 GLU 5 15 33 12 36.4 -0.4 . 1 54 SER 4 8 19 5 26.3 -0.9 . 1 55 GLN 7 25 32 18 56.3 0.6 . 1 56 VAL 5 44 53 32 60.4 0.8 . 1 57 ARG 7 16 34 14 41.2 -0.2 . 1 58 ASN 6 13 16 10 62.5 0.9 . 1 59 GLY 3 11 13 8 61.5 0.8 . 1 60 ASP 4 11 20 9 45.0 0.0 . 1 61 ILE 6 34 55 26 47.3 0.1 . 1 62 SER 4 11 20 9 45.0 0.0 . 1 63 MET 6 29 45 21 46.7 0.1 . 1 64 LYS 7 19 37 15 40.5 -0.2 . 1 65 GLU 5 7 30 6 20.0 -1.3 >sigma 1 66 PHE 7 43 59 33 55.9 0.5 . 1 67 VAL 5 45 52 35 67.3 1.1 >sigma 1 68 ARG 7 20 38 14 36.8 -0.4 . 1 69 ARG 7 11 30 9 30.0 -0.7 . 1 70 LEU 7 38 54 24 44.4 -0.0 . 1 71 ALA 3 19 29 14 48.3 0.2 . 1 72 LYS 7 10 23 8 34.8 -0.5 . 1 73 SER 4 11 15 8 53.3 0.4 . 1 74 PRO 5 10 15 9 60.0 0.8 . 1 75 LEU 7 21 29 14 48.3 0.2 . 1 76 TYR 6 4 41 4 9.8 -1.8 >sigma 1 77 ARG 7 12 32 9 28.1 -0.8 . 1 78 LYS 7 12 16 8 50.0 0.3 . 1 79 GLN 7 14 20 8 40.0 -0.2 . 1 80 PHE 7 10 29 8 27.6 -0.9 . 1 81 PHE 7 17 30 14 46.7 0.1 . 1 82 GLU 5 9 15 6 40.0 -0.2 . 1 83 PRO 5 10 22 8 36.4 -0.4 . 1 84 PHE 7 22 29 13 44.8 -0.0 . 1 85 ILE 6 13 23 9 39.1 -0.3 . 1 86 ASN 6 11 18 9 50.0 0.3 . 1 87 SER 4 10 23 10 43.5 -0.1 . 1 88 ARG 7 12 24 9 37.5 -0.4 . 1 89 ALA 3 19 26 15 57.7 0.6 . 1 90 LEU 7 50 57 32 56.1 0.6 . 1 91 GLU 5 17 21 15 71.4 1.3 >sigma 1 92 LEU 7 17 27 11 40.7 -0.2 . 1 93 ALA 3 20 27 14 51.9 0.3 . 1 94 PHE 7 39 60 33 55.0 0.5 . 1 95 ARG 7 16 18 8 44.4 -0.0 . 1 96 HIS 6 11 16 5 31.3 -0.7 . 1 97 ILE 6 36 55 25 45.5 0.0 . 1 98 LEU 7 29 43 22 51.2 0.3 . 1 99 GLY 3 10 13 7 53.8 0.4 . 1 100 ARG 7 12 13 9 69.2 1.2 >sigma 1 101 GLY 3 8 14 7 50.0 0.3 . 1 102 PRO 5 13 28 11 39.3 -0.3 . 1 103 SER 4 3 9 3 33.3 -0.6 . 1 104 SER 4 10 19 6 31.6 -0.7 . 1 105 ARG 7 8 11 7 63.6 0.9 . 1 106 GLU 5 10 14 8 57.1 0.6 . 1 107 GLU 5 18 34 15 44.1 -0.0 . 1 108 VAL 5 31 33 21 63.6 0.9 . 1 109 GLN 7 16 19 10 52.6 0.4 . 1 110 LYS 7 19 27 14 51.9 0.3 . 1 111 TYR 6 50 61 35 57.4 0.6 . 1 112 PHE 7 36 38 24 63.2 0.9 . 1 113 SER 4 7 17 6 35.3 -0.5 . 1 114 ILE 6 41 45 30 66.7 1.1 >sigma 1 115 VAL 5 40 55 23 41.8 -0.2 . 1 116 SER 4 7 15 7 46.7 0.1 . 1 117 SER 4 9 10 6 60.0 0.8 . 1 118 GLY 3 7 13 7 53.8 0.4 . 1 119 GLY 3 7 16 5 31.3 -0.7 . 1 120 LEU 7 19 51 14 27.5 -0.9 . 1 121 PRO 5 16 35 11 31.4 -0.7 . 1 122 ALA 3 19 21 12 57.1 0.6 . 1 123 LEU 7 46 71 33 46.5 0.1 . 1 124 VAL 5 33 50 20 40.0 -0.2 . 1 125 ASP 4 19 19 15 78.9 1.7 >sigma 1 126 ALA 3 16 19 11 57.9 0.6 . 1 127 LEU 7 56 62 36 58.1 0.7 . 1 128 VAL 5 38 52 26 50.0 0.3 . 1 129 ASP 4 12 15 8 53.3 0.4 . 1 130 SER 4 17 12 8 66.7 1.1 >sigma 1 131 GLN 7 12 12 8 66.7 1.1 >sigma 1 132 GLU 5 10 14 9 64.3 1.0 . 1 133 TYR 6 22 26 12 46.2 0.1 . 1 134 ALA 3 17 21 11 52.4 0.4 . 1 135 ASP 4 9 12 7 58.3 0.7 . 1 136 TYR 6 10 15 8 53.3 0.4 . 1 137 PHE 7 8 16 6 37.5 -0.4 . 1 138 GLY 3 7 11 4 36.4 -0.4 . 1 139 GLU 5 9 24 7 29.2 -0.8 . 1 140 GLU 5 16 21 12 57.1 0.6 . 1 141 THR 4 14 27 12 44.4 -0.0 . 1 142 VAL 5 33 45 24 53.3 0.4 . 1 143 PRO 5 12 16 11 68.8 1.2 >sigma 1 144 TYR 6 16 16 11 68.8 1.2 >sigma 1 145 LEU 7 18 10 8 80.0 1.8 >sigma 1 146 ARG 7 9 10 6 60.0 0.8 . 1 147 GLY 3 4 8 3 37.5 -0.4 . 1 148 LEU 7 7 8 5 62.5 0.9 . 1 149 GLU 5 7 10 6 60.0 0.8 . 1 150 HIS 6 2 8 2 25.0 -1.0 >sigma 1 151 HIS 6 0 7 0 0.0 -2.3 >sigma 1 152 HIS 6 0 7 0 0.0 -2.3 >sigma 1 153 HIS 6 0 7 0 0.0 -2.3 >sigma 1 154 HIS 6 0 8 0 0.0 -2.3 >sigma 1 155 HIS 6 0 4 0 0.0 -2.3 >sigma stop_ save_
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