NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
552362 | 2rrl | 11423 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2rrl save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 15 _NOE_completeness_stats.Residue_count 169 _NOE_completeness_stats.Total_atom_count 2482 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 879 _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 44.7 _NOE_completeness_stats.Constraint_unexpanded_count 1577 _NOE_completeness_stats.Constraint_count 1577 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1472 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 334 _NOE_completeness_stats.Constraint_surplus_count 54 _NOE_completeness_stats.Constraint_observed_count 1189 _NOE_completeness_stats.Constraint_expected_count 1428 _NOE_completeness_stats.Constraint_matched_count 638 _NOE_completeness_stats.Constraint_unmatched_count 551 _NOE_completeness_stats.Constraint_exp_nonobs_count 790 _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 543 679 305 44.9 0.3 . medium-range 244 276 114 41.3 -1.0 . long-range 402 473 219 46.3 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 9 6 0 0 0 0 3 2 1 0 . 0 66.7 66.7 shell 2.00 2.50 146 85 0 24 25 3 9 5 7 4 . 8 58.2 58.7 shell 2.50 3.00 242 160 0 2 28 20 22 23 18 18 . 29 66.1 63.2 shell 3.00 3.50 376 182 0 0 5 13 27 32 38 21 . 46 48.4 56.0 shell 3.50 4.00 655 205 0 0 0 4 20 36 56 36 . 53 31.3 44.7 shell 4.00 4.50 1100 254 0 0 0 0 26 43 54 58 . 73 23.1 35.3 shell 4.50 5.00 1432 171 0 0 0 0 0 23 33 35 . 80 11.9 26.8 shell 5.00 5.50 1882 91 0 0 0 0 0 3 14 24 . 50 4.8 19.8 shell 5.50 6.00 2200 26 0 0 0 0 0 0 1 3 . 22 1.2 14.7 shell 6.00 6.50 2425 5 0 0 0 0 0 0 0 1 . 4 0.2 11.3 shell 6.50 7.00 2587 4 0 0 0 0 0 0 0 0 . 4 0.2 9.1 shell 7.00 7.50 2622 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6 shell 7.50 8.00 2925 0 0 0 0 0 0 0 0 0 . 0 0.0 6.4 shell 8.00 8.50 3004 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5 shell 8.50 9.00 3200 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8 sums . . 24805 1189 0 26 58 40 107 167 222 200 . 369 . . 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 -1.7 >sigma 1 2 MET 6 3 8 1 12.5 -1.1 >sigma 1 3 ALA 3 4 8 2 25.0 -0.6 . 1 4 SER 4 1 8 1 12.5 -1.1 >sigma 1 5 ASP 4 0 8 0 0.0 -1.7 >sigma 1 6 ASP 4 0 9 0 0.0 -1.7 >sigma 1 7 ARG 7 4 11 2 18.2 -0.9 . 1 8 ALA 3 4 10 3 30.0 -0.4 . 1 9 THR 4 2 7 1 14.3 -1.1 >sigma 1 10 GLY 3 0 6 0 0.0 -1.7 >sigma 1 11 PRO 5 5 8 3 37.5 -0.1 . 1 12 ALA 3 6 6 4 66.7 1.1 >sigma 1 13 LEU 7 3 6 2 33.3 -0.3 . 1 14 THR 4 5 8 4 50.0 0.4 . 1 15 PRO 5 3 7 3 42.9 0.1 . 1 16 LEU 7 3 7 1 14.3 -1.1 >sigma 1 17 VAL 5 6 10 4 40.0 0.0 . 1 18 VAL 5 6 12 4 33.3 -0.3 . 1 19 ALA 3 2 9 1 11.1 -1.2 >sigma 1 20 ALA 3 1 6 0 0.0 -1.7 >sigma 1 21 ALA 3 1 7 1 14.3 -1.1 >sigma 1 22 ALA 3 4 6 1 16.7 -1.0 . 1 23 THR 4 3 5 0 0.0 -1.7 >sigma 1 24 SER 4 0 7 0 0.0 -1.7 >sigma 1 25 ALA 3 2 7 2 28.6 -0.5 . 1 26 LYS 7 5 8 5 62.5 1.0 . 1 27 VAL 5 9 11 7 63.6 1.0 >sigma 1 28 GLU 5 9 10 7 70.0 1.3 >sigma 1 29 VAL 5 9 11 7 63.6 1.0 >sigma 1 30 ASP 4 8 9 6 66.7 1.1 >sigma 1 31 SER 4 2 9 2 22.2 -0.7 . 1 32 PRO 5 0 9 0 0.0 -1.7 >sigma 1 33 PRO 5 5 7 2 28.6 -0.5 . 1 34 ALA 3 11 6 4 66.7 1.1 >sigma 1 35 PRO 5 12 6 4 66.7 1.1 >sigma 1 36 VAL 5 10 8 6 75.0 1.5 >sigma 1 37 THR 4 4 9 4 44.4 0.2 . 1 38 HIS 6 0 7 0 0.0 -1.7 >sigma 1 39 GLY 3 0 6 0 0.0 -1.7 >sigma 1 40 ALA 3 1 6 1 16.7 -1.0 . 1 41 ALA 3 2 6 2 33.3 -0.3 . 1 42 MET 6 1 9 1 11.1 -1.2 >sigma 1 43 PRO 5 1 9 0 0.0 -1.7 >sigma 1 44 THR 4 3 6 2 33.3 -0.3 . 1 45 LEU 7 2 9 2 22.2 -0.7 . 1 46 SER 4 0 10 0 0.0 -1.7 >sigma 1 47 SER 4 1 8 1 12.5 -1.1 >sigma 1 48 ALA 3 2 7 2 28.6 -0.5 . 1 49 THR 4 1 7 1 14.3 -1.1 >sigma 1 50 ALA 3 4 7 1 14.3 -1.1 >sigma 1 51 GLN 7 6 8 2 25.0 -0.6 . 1 52 PRO 5 9 9 4 44.4 0.2 . 1 53 LEU 7 8 9 4 44.4 0.2 . 1 54 PRO 5 4 8 3 37.5 -0.1 . 1 55 VAL 5 8 8 5 62.5 1.0 . 1 56 ALA 3 9 8 6 75.0 1.5 >sigma 1 57 SER 4 8 5 5 100.0 2.5 >sigma 1 58 ALA 3 8 6 4 66.7 1.1 >sigma 1 59 PRO 5 10 8 5 62.5 1.0 . 1 60 VAL 5 25 23 14 60.9 0.9 . 1 61 LEU 7 60 48 37 77.1 1.6 >sigma 1 62 SER 4 11 9 6 66.7 1.1 >sigma 1 63 ALA 3 19 22 13 59.1 0.8 . 1 64 PRO 5 1 14 1 7.1 -1.4 >sigma 1 65 LEU 7 4 19 3 15.8 -1.0 >sigma 1 66 GLY 3 4 13 3 23.1 -0.7 . 1 67 SER 4 5 22 2 9.1 -1.3 >sigma 1 68 HIS 6 4 12 4 33.3 -0.3 . 1 69 GLU 5 13 17 6 35.3 -0.2 . 1 70 TRP 10 49 64 34 53.1 0.6 . 1 71 GLN 7 30 40 21 52.5 0.5 . 1 72 GLN 7 13 20 7 35.0 -0.2 . 1 73 THR 4 29 24 17 70.8 1.3 >sigma 1 74 PHE 7 45 47 30 63.8 1.0 >sigma 1 75 SER 4 13 25 8 32.0 -0.3 . 1 76 GLN 7 15 17 9 52.9 0.6 . 1 77 GLN 7 20 29 11 37.9 -0.1 . 1 78 VAL 5 36 50 20 40.0 0.0 . 1 79 MET 6 26 28 13 46.4 0.3 . 1 80 LEU 7 26 23 10 43.5 0.2 . 1 81 PHE 7 42 37 21 56.8 0.7 . 1 82 THR 4 18 22 7 31.8 -0.3 . 1 83 ARG 7 26 20 10 50.0 0.4 . 1 84 GLN 7 19 19 7 36.8 -0.1 . 1 85 GLY 3 7 9 2 22.2 -0.7 . 1 86 GLN 7 29 23 13 56.5 0.7 . 1 87 GLN 7 16 17 9 52.9 0.6 . 1 88 SER 4 14 13 9 69.2 1.2 >sigma 1 89 ALA 3 32 18 15 83.3 1.8 >sigma 1 90 GLN 7 22 11 8 72.7 1.4 >sigma 1 91 LEU 7 25 36 14 38.9 -0.0 . 1 92 ARG 7 26 20 13 65.0 1.1 >sigma 1 93 LEU 7 32 38 17 44.7 0.2 . 1 94 HIS 6 14 14 9 64.3 1.0 >sigma 1 95 PRO 5 24 17 9 52.9 0.6 . 1 96 GLU 5 13 14 8 57.1 0.7 . 1 97 GLU 5 19 16 11 68.8 1.2 >sigma 1 98 LEU 7 30 30 12 40.0 0.0 . 1 99 GLY 3 11 10 5 50.0 0.4 . 1 100 GLN 7 17 17 10 58.8 0.8 . 1 101 VAL 5 44 36 26 72.2 1.4 >sigma 1 102 HIS 6 29 14 11 78.6 1.6 >sigma 1 103 ILE 6 48 47 24 51.1 0.5 . 1 104 SER 4 16 18 9 50.0 0.4 . 1 105 LEU 7 42 38 20 52.6 0.5 . 1 106 LYS 7 21 18 13 72.2 1.4 >sigma 1 107 LEU 7 30 21 13 61.9 0.9 . 1 108 ASP 4 20 10 9 90.0 2.1 >sigma 1 109 ASP 4 9 7 4 57.1 0.7 . 1 110 ASN 6 15 8 6 75.0 1.5 >sigma 1 111 GLN 7 21 19 13 68.4 1.2 >sigma 1 112 ALA 3 35 26 17 65.4 1.1 >sigma 1 113 GLN 7 36 33 16 48.5 0.4 . 1 114 LEU 7 35 47 15 31.9 -0.3 . 1 115 GLN 7 21 24 12 50.0 0.4 . 1 116 MET 6 46 44 25 56.8 0.7 . 1 117 VAL 5 38 23 17 73.9 1.4 >sigma 1 118 SER 4 17 13 8 61.5 0.9 . 1 119 PRO 5 11 17 5 29.4 -0.4 . 1 120 HIS 6 4 9 1 11.1 -1.2 >sigma 1 121 SER 4 0 15 0 0.0 -1.7 >sigma 1 122 HIS 6 5 11 3 27.3 -0.5 . 1 123 VAL 5 21 31 7 22.6 -0.7 . 1 124 ARG 7 17 29 9 31.0 -0.4 . 1 125 ALA 3 20 16 9 56.3 0.7 . 1 126 ALA 3 33 25 17 68.0 1.2 >sigma 1 127 LEU 7 38 40 22 55.0 0.6 . 1 128 GLU 5 26 27 16 59.3 0.8 . 1 129 ALA 3 26 18 10 55.6 0.7 . 1 130 ALA 3 42 41 30 73.2 1.4 >sigma 1 131 LEU 7 26 47 16 34.0 -0.2 . 1 132 PRO 5 7 20 5 25.0 -0.6 . 1 133 MET 6 14 36 12 33.3 -0.3 . 1 134 LEU 7 43 62 22 35.5 -0.2 . 1 135 ARG 7 33 35 21 60.0 0.9 . 1 136 THR 4 17 20 10 50.0 0.4 . 1 137 GLN 7 20 31 9 29.0 -0.4 . 1 138 LEU 7 39 50 20 40.0 0.0 . 1 139 ALA 3 22 22 11 50.0 0.4 . 1 140 GLU 5 11 15 4 26.7 -0.5 . 1 141 SER 4 17 16 8 50.0 0.4 . 1 142 GLY 3 7 10 3 30.0 -0.4 . 1 143 ILE 6 32 36 15 41.7 0.1 . 1 144 GLN 7 17 14 6 42.9 0.1 . 1 145 LEU 7 35 43 15 34.9 -0.2 . 1 146 GLY 3 0 8 0 0.0 -1.7 >sigma 1 147 GLN 7 4 19 4 21.1 -0.8 . 1 148 SER 4 17 15 11 73.3 1.4 >sigma 1 149 SER 4 16 14 8 57.1 0.7 . 1 150 ILE 6 31 35 16 45.7 0.3 . 1 151 SER 4 17 16 10 62.5 1.0 . 1 152 SER 4 13 14 7 50.0 0.4 . 1 153 GLU 5 15 13 9 69.2 1.2 >sigma 1 154 SER 4 12 11 6 54.5 0.6 . 1 155 PHE 7 5 9 4 44.4 0.2 . 1 156 ALA 3 4 7 3 42.9 0.1 . 1 157 GLY 3 2 5 1 20.0 -0.8 . 1 158 GLN 7 1 6 1 16.7 -1.0 . 1 159 GLN 7 2 7 2 28.6 -0.5 . 1 160 GLN 7 1 8 1 12.5 -1.1 >sigma 1 161 SER 4 0 7 0 0.0 -1.7 >sigma 1 162 SER 4 0 7 0 0.0 -1.7 >sigma 1 163 SER 4 0 7 0 0.0 -1.7 >sigma 1 164 GLN 7 2 7 2 28.6 -0.5 . 1 165 GLN 7 2 9 2 22.2 -0.7 . 1 166 GLN 7 0 9 0 0.0 -1.7 >sigma 1 167 SER 4 0 7 0 0.0 -1.7 >sigma 1 168 SER 4 2 6 1 16.7 -1.0 . 1 169 ARG 7 2 3 1 33.3 -0.3 . stop_ save_
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