NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
567310 | 2mbc | 19395 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mbc save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 162 _NOE_completeness_stats.Total_atom_count 2595 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 900 _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 31.7 _NOE_completeness_stats.Constraint_unexpanded_count 2140 _NOE_completeness_stats.Constraint_count 2140 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2660 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 384 _NOE_completeness_stats.Constraint_surplus_count 102 _NOE_completeness_stats.Constraint_observed_count 1654 _NOE_completeness_stats.Constraint_expected_count 2584 _NOE_completeness_stats.Constraint_matched_count 820 _NOE_completeness_stats.Constraint_unmatched_count 834 _NOE_completeness_stats.Constraint_exp_nonobs_count 1764 _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 579 850 329 38.7 0.8 . medium-range 542 634 215 33.9 0.2 . long-range 533 1100 276 25.1 -1.0 . 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 74 41 0 0 3 20 13 2 3 0 . 0 55.4 55.4 shell 2.00 2.50 307 130 0 0 21 31 42 24 8 4 . 0 42.3 44.9 shell 2.50 3.00 458 205 0 0 16 68 59 40 18 4 . 0 44.8 44.8 shell 3.00 3.50 662 185 0 0 4 35 61 52 25 8 . 0 27.9 37.4 shell 3.50 4.00 1083 259 0 0 0 23 90 83 50 10 . 3 23.9 31.7 shell 4.00 4.50 1683 339 0 0 0 0 69 137 95 29 . 9 20.1 27.2 shell 4.50 5.00 2269 239 0 0 0 1 5 84 96 43 . 10 10.5 21.4 shell 5.00 5.50 2614 160 0 0 0 0 0 8 65 72 . 15 6.1 17.0 shell 5.50 6.00 3108 70 0 0 0 0 0 0 4 37 . 29 2.3 13.3 shell 6.00 6.50 3481 24 0 0 0 0 0 0 0 8 . 16 0.7 10.5 shell 6.50 7.00 3943 1 0 0 0 0 0 0 0 1 . 0 0.0 8.4 shell 7.00 7.50 4223 1 0 0 0 0 0 0 0 0 . 1 0.0 6.9 shell 7.50 8.00 4753 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 shell 8.00 8.50 5036 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 8.50 9.00 5444 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 sums . . 39138 1654 0 0 44 178 339 430 364 216 . 83 . . 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 3 0 0.0 -1.5 >sigma 1 2 ALA 3 0 6 0 0.0 -1.5 >sigma 1 3 ARG 7 0 10 0 0.0 -1.5 >sigma 1 4 MET 6 0 9 0 0.0 -1.5 >sigma 1 5 ASN 6 0 13 0 0.0 -1.5 >sigma 1 6 ARG 7 0 11 0 0.0 -1.5 >sigma 1 7 PRO 5 1 21 1 4.8 -1.3 >sigma 1 8 ALA 3 4 8 3 37.5 0.4 . 1 9 PRO 5 21 30 13 43.3 0.7 . 1 10 VAL 5 27 28 13 46.4 0.8 . 1 11 GLU 5 22 32 13 40.6 0.5 . 1 12 VAL 5 24 35 14 40.0 0.5 . 1 13 SER 4 19 24 11 45.8 0.8 . 1 14 TYR 6 17 34 10 29.4 -0.0 . 1 15 LYS 7 4 29 1 3.4 -1.3 >sigma 1 16 HIS 6 4 17 1 5.9 -1.2 >sigma 1 17 MET 6 13 42 7 16.7 -0.7 . 1 18 ARG 7 28 40 18 45.0 0.8 . 1 19 PHE 7 34 72 16 22.2 -0.4 . 1 20 LEU 7 70 75 40 53.3 1.2 >sigma 1 21 ILE 6 31 41 17 41.5 0.6 . 1 22 THR 4 0 24 0 0.0 -1.5 >sigma 1 23 HIS 6 0 8 0 0.0 -1.5 >sigma 1 24 ASN 6 0 11 0 0.0 -1.5 >sigma 1 25 PRO 5 0 9 0 0.0 -1.5 >sigma 1 26 THR 4 0 7 0 0.0 -1.5 >sigma 1 27 ASN 6 0 16 0 0.0 -1.5 >sigma 1 28 ALA 3 3 8 2 25.0 -0.2 . 1 29 THR 4 14 17 8 47.1 0.9 . 1 30 LEU 7 32 48 17 35.4 0.3 . 1 31 SER 4 5 13 4 30.8 0.0 . 1 32 THR 4 14 25 12 48.0 0.9 . 1 33 PHE 7 25 54 17 31.5 0.1 . 1 34 ILE 6 61 66 30 45.5 0.8 . 1 35 GLU 5 30 27 19 70.4 2.0 >sigma 1 36 ASP 4 27 27 12 44.4 0.7 . 1 37 LEU 7 49 59 22 37.3 0.4 . 1 38 LYS 7 31 42 13 31.0 0.0 . 1 39 LYS 7 16 28 8 28.6 -0.1 . 1 40 TYR 6 39 50 22 44.0 0.7 . 1 41 GLY 3 12 10 4 40.0 0.5 . 1 42 ALA 3 38 36 23 63.9 1.7 >sigma 1 43 THR 4 14 23 5 21.7 -0.4 . 1 44 THR 4 32 48 21 43.8 0.7 . 1 45 VAL 5 39 67 19 28.4 -0.1 . 1 46 VAL 5 16 57 8 14.0 -0.8 . 1 47 ARG 7 20 72 6 8.3 -1.1 >sigma 1 48 VAL 5 0 60 0 0.0 -1.5 >sigma 1 49 CYS 4 6 24 1 4.2 -1.3 >sigma 1 50 GLU 5 11 12 4 33.3 0.2 . 1 51 VAL 5 23 37 7 18.9 -0.6 . 1 52 THR 4 9 10 3 30.0 0.0 . 1 53 TYR 6 9 24 1 4.2 -1.3 >sigma 1 54 ASP 4 5 10 2 20.0 -0.5 . 1 55 LYS 7 17 45 6 13.3 -0.8 . 1 56 THR 4 23 21 12 57.1 1.4 >sigma 1 57 PRO 5 23 38 18 47.4 0.9 . 1 58 LEU 7 48 80 24 30.0 0.0 . 1 59 GLU 5 33 38 18 47.4 0.9 . 1 60 LYS 7 24 21 13 61.9 1.6 >sigma 1 61 ASP 4 33 23 16 69.6 2.0 >sigma 1 62 GLY 3 13 8 5 62.5 1.6 >sigma 1 63 ILE 6 58 57 30 52.6 1.1 >sigma 1 64 THR 4 26 31 11 35.5 0.3 . 1 65 VAL 5 31 47 9 19.1 -0.5 . 1 66 VAL 5 58 60 23 38.3 0.4 . 1 67 ASP 4 26 31 6 19.4 -0.5 . 1 68 TRP 10 27 42 9 21.4 -0.4 . 1 69 PRO 5 13 21 5 23.8 -0.3 . 1 70 PHE 7 13 40 7 17.5 -0.6 . 1 71 ASP 4 8 18 3 16.7 -0.7 . 1 72 ASP 4 0 7 0 0.0 -1.5 >sigma 1 73 GLY 3 1 8 1 12.5 -0.9 . 1 74 ALA 3 4 19 4 21.1 -0.4 . 1 75 PRO 5 0 19 0 0.0 -1.5 >sigma 1 76 PRO 5 0 10 0 0.0 -1.5 >sigma 1 77 PRO 5 0 14 0 0.0 -1.5 >sigma 1 78 GLY 3 4 13 3 23.1 -0.3 . 1 79 LYS 7 14 18 7 38.9 0.4 . 1 80 VAL 5 35 39 20 51.3 1.1 >sigma 1 81 VAL 5 47 43 22 51.2 1.1 >sigma 1 82 GLU 5 26 18 9 50.0 1.0 >sigma 1 83 ASP 4 21 20 10 50.0 1.0 >sigma 1 84 TRP 10 56 68 23 33.8 0.2 . 1 85 LEU 7 44 78 26 33.3 0.2 . 1 86 SER 4 28 15 11 73.3 2.2 >sigma 1 87 LEU 7 42 68 17 25.0 -0.2 . 1 88 VAL 5 47 64 22 34.4 0.2 . 1 89 LYS 7 30 40 16 40.0 0.5 . 1 90 ALA 3 28 22 10 45.5 0.8 . 1 91 LYS 7 26 90 15 16.7 -0.7 . 1 92 PHE 7 28 34 10 29.4 -0.0 . 1 93 CYS 4 24 16 9 56.3 1.3 >sigma 1 94 GLU 5 22 21 10 47.6 0.9 . 1 95 ALA 3 28 19 12 63.2 1.7 >sigma 1 96 PRO 5 10 8 4 50.0 1.0 >sigma 1 97 GLY 3 3 9 2 22.2 -0.4 . 1 98 SER 4 9 16 4 25.0 -0.2 . 1 99 CYS 4 20 27 14 51.9 1.1 >sigma 1 100 VAL 5 23 66 13 19.7 -0.5 . 1 101 ALA 3 43 36 21 58.3 1.4 >sigma 1 102 VAL 5 22 53 10 18.9 -0.6 . 1 103 HIS 6 5 31 3 9.7 -1.0 >sigma 1 104 CYS 4 2 12 2 16.7 -0.7 . 1 105 VAL 5 13 18 8 44.4 0.7 . 1 106 ALA 3 12 15 8 53.3 1.2 >sigma 1 107 GLY 3 12 14 6 42.9 0.6 . 1 108 LEU 7 14 17 4 23.5 -0.3 . 1 109 GLY 3 7 14 3 21.4 -0.4 . 1 110 ARG 7 8 23 5 21.7 -0.4 . 1 111 ALA 3 0 20 0 0.0 -1.5 >sigma 1 112 PRO 5 24 49 15 30.6 0.0 . 1 113 VAL 5 34 49 19 38.8 0.4 . 1 114 LEU 7 44 53 25 47.2 0.9 . 1 115 VAL 5 32 29 12 41.4 0.6 . 1 116 ALA 3 32 40 21 52.5 1.1 >sigma 1 117 LEU 7 56 50 28 56.0 1.3 >sigma 1 118 ALA 3 46 29 21 72.4 2.1 >sigma 1 119 LEU 7 27 52 13 25.0 -0.2 . 1 120 ILE 6 60 75 27 36.0 0.3 . 1 121 GLU 5 41 38 19 50.0 1.0 >sigma 1 122 SER 4 18 25 8 32.0 0.1 . 1 123 GLY 3 9 20 4 20.0 -0.5 . 1 124 MET 6 29 35 12 34.3 0.2 . 1 125 LYS 7 29 33 13 39.4 0.5 . 1 126 TYR 6 50 57 27 47.4 0.9 . 1 127 GLU 5 27 26 14 53.8 1.2 >sigma 1 128 ASP 4 34 28 16 57.1 1.4 >sigma 1 129 ALA 3 40 36 19 52.8 1.1 >sigma 1 130 ILE 6 50 69 25 36.2 0.3 . 1 131 GLN 7 32 29 13 44.8 0.7 . 1 132 PHE 7 23 25 10 40.0 0.5 . 1 133 ILE 6 40 71 23 32.4 0.1 . 1 134 ARG 7 23 49 13 26.5 -0.2 . 1 135 GLN 7 16 22 9 40.9 0.6 . 1 136 LYS 7 14 30 11 36.7 0.3 . 1 137 ARG 7 0 19 0 0.0 -1.5 >sigma 1 138 ARG 7 0 10 0 0.0 -1.5 >sigma 1 139 GLY 3 1 16 1 6.3 -1.2 >sigma 1 140 ALA 3 28 27 15 55.6 1.3 >sigma 1 141 ILE 6 34 77 21 27.3 -0.1 . 1 142 ASN 6 11 23 5 21.7 -0.4 . 1 143 SER 4 0 13 0 0.0 -1.5 >sigma 1 144 LYS 7 4 11 2 18.2 -0.6 . 1 145 GLN 7 25 35 12 34.3 0.2 . 1 146 LEU 7 31 57 15 26.3 -0.2 . 1 147 THR 4 23 17 10 58.8 1.5 >sigma 1 148 TYR 6 20 27 11 40.7 0.5 . 1 149 LEU 7 43 55 21 38.2 0.4 . 1 150 GLU 5 27 21 13 61.9 1.6 >sigma 1 151 LYS 7 16 11 7 63.6 1.7 >sigma 1 152 TYR 6 16 29 9 31.0 0.1 . 1 153 ARG 7 4 19 2 10.5 -1.0 . 1 154 PRO 5 7 43 5 11.6 -0.9 . 1 155 LYS 7 2 29 1 3.4 -1.3 >sigma 1 156 GLN 7 3 21 0 0.0 -1.5 >sigma 1 157 ARG 7 9 48 4 8.3 -1.1 >sigma 1 158 LEU 7 36 60 16 26.7 -0.2 . 1 159 ARG 7 0 15 0 0.0 -1.5 >sigma 1 160 PHE 7 0 13 0 0.0 -1.5 >sigma 1 161 LYS 7 3 70 3 4.3 -1.3 >sigma 1 162 ASP 4 4 11 3 27.3 -0.1 . stop_ save_
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