NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
382811 | 1jkn | 5054 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1jkn save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 30 _NOE_completeness_stats.Residue_count 166 _NOE_completeness_stats.Total_atom_count 2660 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 929 _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 53.6 _NOE_completeness_stats.Constraint_unexpanded_count 2633 _NOE_completeness_stats.Constraint_count 2633 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2957 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 53 _NOE_completeness_stats.Constraint_intraresidue_count 0 _NOE_completeness_stats.Constraint_surplus_count 72 _NOE_completeness_stats.Constraint_observed_count 2508 _NOE_completeness_stats.Constraint_expected_count 2903 _NOE_completeness_stats.Constraint_matched_count 1556 _NOE_completeness_stats.Constraint_unmatched_count 952 _NOE_completeness_stats.Constraint_exp_nonobs_count 1347 _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 728 745 467 62.7 1.0 >sigma medium-range 577 634 320 50.5 -0.5 . long-range 1203 1524 769 50.5 -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 95 77 2 16 22 19 10 4 3 1 . 0 81.1 81.1 shell 2.00 2.50 367 286 10 80 84 43 33 10 14 12 . 0 77.9 78.6 shell 2.50 3.00 497 335 0 50 90 52 44 30 48 21 . 0 67.4 72.8 shell 3.00 3.50 752 388 0 6 82 82 55 37 80 46 . 0 51.6 63.5 shell 3.50 4.00 1192 470 0 0 12 94 78 54 157 75 . 0 39.4 53.6 shell 4.00 4.50 1871 452 0 0 1 6 83 67 227 68 . 0 24.2 42.1 shell 4.50 5.00 2536 292 0 0 0 0 4 50 175 63 . 0 11.5 31.5 shell 5.00 5.50 2867 198 0 0 0 0 1 1 151 45 . 0 6.9 24.5 shell 5.50 6.00 3302 9 0 0 0 0 0 0 2 7 . 0 0.3 18.6 shell 6.00 6.50 3821 1 0 0 0 0 0 0 0 1 . 0 0.0 14.5 shell 6.50 7.00 4276 0 0 0 0 0 0 0 0 0 . 0 0.0 11.6 shell 7.00 7.50 4696 0 0 0 0 0 0 0 0 0 . 0 0.0 9.5 shell 7.50 8.00 5122 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0 shell 8.00 8.50 5509 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8 shell 8.50 9.00 5919 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9 sums . . 42822 2508 12 152 291 296 308 253 857 339 . 0 . . 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 -3.6 >sigma 1 2 PRO 5 2 5 2 40.0 -0.9 . 1 3 LEU 7 6 8 6 75.0 1.3 >sigma 1 4 GLY 3 6 9 5 55.6 0.1 . 1 5 SER 4 22 22 15 68.2 0.9 . 1 6 MET 6 21 29 12 41.4 -0.9 . 1 7 ASP 4 10 19 6 31.6 -1.5 >sigma 1 8 SER 4 15 15 11 73.3 1.2 >sigma 1 9 PRO 5 16 24 15 62.5 0.5 . 1 10 PRO 5 14 25 11 44.0 -0.7 . 1 11 GLU 5 7 8 3 37.5 -1.1 >sigma 1 12 GLY 3 10 18 7 38.9 -1.0 >sigma 1 13 TYR 6 53 44 31 70.5 1.0 >sigma 1 14 ARG 7 28 21 14 66.7 0.8 . 1 15 ARG 7 30 25 19 76.0 1.4 >sigma 1 16 ASN 6 37 41 21 51.2 -0.2 . 1 17 VAL 5 60 64 39 60.9 0.4 . 1 18 GLY 3 21 22 10 45.5 -0.6 . 1 19 ILE 6 59 68 36 52.9 -0.1 . 1 20 CYS 4 33 34 20 58.8 0.3 . 1 21 LEU 7 66 74 42 56.8 0.1 . 1 22 MET 6 56 55 37 67.3 0.8 . 1 23 ASN 6 41 42 21 50.0 -0.3 . 1 24 ASN 6 12 11 6 54.5 0.0 . 1 25 ASP 4 18 25 15 60.0 0.4 . 1 26 LYS 7 26 15 12 80.0 1.7 >sigma 1 27 LYS 7 51 58 31 53.4 -0.1 . 1 28 ILE 6 63 67 28 41.8 -0.8 . 1 29 PHE 7 64 67 38 56.7 0.1 . 1 30 ALA 3 46 31 24 77.4 1.5 >sigma 1 31 ALA 3 40 35 26 74.3 1.3 >sigma 1 32 SER 4 47 27 19 70.4 1.0 >sigma 1 33 ARG 7 43 47 26 55.3 0.1 . 1 34 LEU 7 40 31 26 83.9 1.9 >sigma 1 35 ASP 4 14 15 8 53.3 -0.1 . 1 36 ILE 6 27 41 15 36.6 -1.2 >sigma 1 37 PRO 5 9 10 6 60.0 0.4 . 1 38 ASP 4 13 10 8 80.0 1.7 >sigma 1 39 ALA 3 27 25 14 56.0 0.1 . 1 40 TRP 10 76 53 42 79.2 1.6 >sigma 1 41 GLN 7 22 31 14 45.2 -0.6 . 1 42 MET 6 35 50 23 46.0 -0.6 . 1 43 PRO 5 20 43 14 32.6 -1.4 >sigma 1 44 GLN 7 19 26 8 30.8 -1.6 >sigma 1 45 GLY 3 21 21 12 57.1 0.2 . 1 46 GLY 3 7 17 5 29.4 -1.6 >sigma 1 47 ILE 6 59 61 39 63.9 0.6 . 1 48 ASP 4 18 22 13 59.1 0.3 . 1 49 GLU 5 8 6 3 50.0 -0.3 . 1 50 GLY 3 8 6 6 100.0 3.0 >sigma 1 51 GLU 5 26 32 21 65.6 0.7 . 1 52 ASP 4 12 20 5 25.0 -1.9 >sigma 1 53 PRO 5 22 43 17 39.5 -1.0 . 1 54 ARG 7 26 40 18 45.0 -0.6 . 1 55 ASN 6 26 23 10 43.5 -0.7 . 1 56 ALA 3 32 36 22 61.1 0.4 . 1 57 ALA 3 32 41 23 56.1 0.1 . 1 58 ILE 6 47 39 28 71.8 1.1 >sigma 1 59 ARG 7 31 31 15 48.4 -0.4 . 1 60 GLU 5 27 42 19 45.2 -0.6 . 1 61 LEU 7 50 73 38 52.1 -0.2 . 1 62 ARG 7 33 40 19 47.5 -0.5 . 1 63 GLU 5 15 30 10 33.3 -1.4 >sigma 1 64 GLU 5 15 27 9 33.3 -1.4 >sigma 1 65 THR 4 35 38 24 63.2 0.6 . 1 66 GLY 3 16 24 9 37.5 -1.1 >sigma 1 67 VAL 5 49 61 33 54.1 -0.0 . 1 68 THR 4 16 18 9 50.0 -0.3 . 1 69 SER 4 24 23 14 60.9 0.4 . 1 70 ALA 3 36 31 21 67.7 0.9 . 1 71 GLU 5 28 24 18 75.0 1.3 >sigma 1 72 VAL 5 51 43 35 81.4 1.8 >sigma 1 73 ILE 6 56 55 36 65.5 0.7 . 1 74 ALA 3 35 35 23 65.7 0.7 . 1 75 GLU 5 26 26 17 65.4 0.7 . 1 76 VAL 5 61 59 36 61.0 0.4 . 1 77 PRO 5 22 20 15 75.0 1.3 >sigma 1 78 TYR 6 53 54 36 66.7 0.8 . 1 79 TRP 10 51 72 30 41.7 -0.8 . 1 80 LEU 7 55 65 38 58.5 0.3 . 1 81 THR 4 35 37 25 67.6 0.9 . 1 82 TYR 6 23 44 11 25.0 -1.9 >sigma 1 83 ASP 4 11 11 6 54.5 0.0 . 1 84 PHE 7 25 47 17 36.2 -1.2 >sigma 1 85 PRO 5 19 29 15 51.7 -0.2 . 1 86 PRO 5 9 14 7 50.0 -0.3 . 1 87 LYS 7 14 18 10 55.6 0.1 . 1 88 VAL 5 46 53 32 60.4 0.4 . 1 89 ARG 7 30 44 21 47.7 -0.4 . 1 90 GLU 5 20 21 13 61.9 0.5 . 1 91 LYS 7 27 45 15 33.3 -1.4 >sigma 1 92 LEU 7 41 56 22 39.3 -1.0 . 1 93 ASN 6 21 26 12 46.2 -0.5 . 1 94 ILE 6 19 24 14 58.3 0.2 . 1 95 GLN 7 23 33 12 36.4 -1.2 >sigma 1 96 TRP 10 30 32 15 46.9 -0.5 . 1 97 GLY 3 10 13 7 53.8 -0.0 . 1 98 SER 4 18 15 10 66.7 0.8 . 1 99 ASP 4 10 8 5 62.5 0.5 . 1 100 TRP 10 37 32 19 59.4 0.3 . 1 101 LYS 7 28 30 15 50.0 -0.3 . 1 102 GLY 3 22 21 17 81.0 1.7 >sigma 1 103 GLN 7 23 26 14 53.8 -0.0 . 1 104 ALA 3 38 28 22 78.6 1.6 >sigma 1 105 GLN 7 30 47 18 38.3 -1.1 >sigma 1 106 LYS 7 44 55 21 38.2 -1.1 >sigma 1 107 TRP 10 53 76 35 46.1 -0.6 . 1 108 PHE 7 50 70 33 47.1 -0.5 . 1 109 LEU 7 62 75 41 54.7 0.0 . 1 110 PHE 7 70 75 49 65.3 0.7 . 1 111 LYS 7 46 44 29 65.9 0.7 . 1 112 PHE 7 70 64 37 57.8 0.2 . 1 113 THR 4 23 16 14 87.5 2.2 >sigma 1 114 GLY 3 21 22 13 59.1 0.3 . 1 115 GLN 7 17 19 9 47.4 -0.5 . 1 116 ASP 4 19 19 13 68.4 0.9 . 1 117 GLN 7 11 14 7 50.0 -0.3 . 1 118 GLU 5 26 35 18 51.4 -0.2 . 1 119 ILE 6 56 58 38 65.5 0.7 . 1 120 ASN 6 27 24 17 70.8 1.1 >sigma 1 121 LEU 7 45 53 30 56.6 0.1 . 1 122 LEU 7 21 34 18 52.9 -0.1 . 1 123 GLY 3 14 19 9 47.4 -0.5 . 1 124 ASP 4 15 17 5 29.4 -1.6 >sigma 1 125 GLY 3 9 6 5 83.3 1.9 >sigma 1 126 SER 4 8 12 5 41.7 -0.8 . 1 127 GLU 5 7 13 5 38.5 -1.0 >sigma 1 128 LYS 7 8 10 5 50.0 -0.3 . 1 129 PRO 5 20 29 15 51.7 -0.2 . 1 130 GLU 5 8 15 7 46.7 -0.5 . 1 131 PHE 7 32 62 22 35.5 -1.2 >sigma 1 132 GLY 3 24 17 12 70.6 1.0 >sigma 1 133 GLU 5 35 23 19 82.6 1.8 >sigma 1 134 TRP 10 52 58 36 62.1 0.5 . 1 135 SER 4 29 18 16 88.9 2.2 >sigma 1 136 TRP 10 58 67 37 55.2 0.0 . 1 137 VAL 5 64 57 37 64.9 0.7 . 1 138 THR 4 28 32 19 59.4 0.3 . 1 139 PRO 5 21 42 16 38.1 -1.1 >sigma 1 140 GLU 5 10 20 7 35.0 -1.3 >sigma 1 141 GLN 7 31 36 17 47.2 -0.5 . 1 142 LEU 7 43 82 36 43.9 -0.7 . 1 143 ILE 6 42 59 29 49.2 -0.4 . 1 144 ASP 4 23 17 9 52.9 -0.1 . 1 145 LEU 7 47 44 28 63.6 0.6 . 1 146 THR 4 40 33 23 69.7 1.0 . 1 147 VAL 5 34 35 27 77.1 1.5 >sigma 1 148 GLU 5 21 21 14 66.7 0.8 . 1 149 PHE 7 27 46 19 41.3 -0.9 . 1 150 LYS 7 28 67 19 28.4 -1.7 >sigma 1 151 LYS 7 40 44 23 52.3 -0.1 . 1 152 PRO 5 11 27 10 37.0 -1.1 >sigma 1 153 VAL 5 44 55 28 50.9 -0.2 . 1 154 TYR 6 49 60 33 55.0 0.0 . 1 155 LYS 7 28 40 16 40.0 -0.9 . 1 156 GLU 5 26 38 17 44.7 -0.6 . 1 157 VAL 5 71 55 37 67.3 0.8 . 1 158 LEU 7 34 67 17 25.4 -1.9 >sigma 1 159 SER 4 20 16 7 43.8 -0.7 . 1 160 VAL 5 53 42 30 71.4 1.1 >sigma 1 161 PHE 7 55 86 38 44.2 -0.7 . 1 162 ALA 3 21 20 10 50.0 -0.3 . 1 163 PRO 5 11 16 7 43.8 -0.7 . 1 164 HIS 6 26 35 18 51.4 -0.2 . 1 165 LEU 7 25 51 15 29.4 -1.6 >sigma stop_ save_
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