NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
571464 | 2m1x | 18883 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2m1x save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 160 _NOE_completeness_stats.Total_atom_count 2316 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 673 _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 46.1 _NOE_completeness_stats.Constraint_unexpanded_count 1956 _NOE_completeness_stats.Constraint_count 1956 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1738 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 160 _NOE_completeness_stats.Constraint_intraresidue_count 398 _NOE_completeness_stats.Constraint_surplus_count 63 _NOE_completeness_stats.Constraint_observed_count 1335 _NOE_completeness_stats.Constraint_expected_count 1686 _NOE_completeness_stats.Constraint_matched_count 778 _NOE_completeness_stats.Constraint_unmatched_count 557 _NOE_completeness_stats.Constraint_exp_nonobs_count 908 _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 519 517 297 57.4 0.9 . medium-range 381 450 208 46.2 -0.1 . long-range 435 719 273 38.0 -0.8 . 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 32 20 0 4 10 5 0 1 0 0 . 0 62.5 62.5 shell 2.00 2.50 215 147 0 20 54 49 17 5 2 0 . 0 68.4 67.6 shell 2.50 3.00 296 180 0 12 60 62 30 15 1 0 . 0 60.8 63.9 shell 3.00 3.50 436 196 0 0 18 68 76 29 5 0 . 0 45.0 55.5 shell 3.50 4.00 707 235 0 0 2 48 90 75 17 3 . 0 33.2 46.1 shell 4.00 4.50 1042 277 0 0 0 1 80 144 47 5 . 0 26.6 38.7 shell 4.50 5.00 1445 193 0 0 0 0 4 82 94 13 . 0 13.4 29.9 shell 5.00 5.50 1540 74 0 0 0 0 0 0 41 33 . 0 4.8 23.1 shell 5.50 6.00 1744 13 0 0 0 0 0 0 4 9 . 0 0.7 17.9 shell 6.00 6.50 2011 0 0 0 0 0 0 0 0 0 . 0 0.0 14.1 shell 6.50 7.00 2441 0 0 0 0 0 0 0 0 0 . 0 0.0 11.2 shell 7.00 7.50 2492 0 0 0 0 0 0 0 0 0 . 0 0.0 9.3 shell 7.50 8.00 2772 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8 shell 8.00 8.50 2936 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6 shell 8.50 9.00 3178 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 sums . . 23287 1335 0 36 144 233 297 351 211 63 . 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 MET 6 0 2 0 0.0 -2.8 >sigma 1 2 GLU 5 4 6 3 50.0 0.1 . 1 3 SER 4 5 4 3 75.0 1.5 >sigma 1 4 SER 4 3 5 2 40.0 -0.5 . 1 5 SER 4 3 4 3 75.0 1.5 >sigma 1 6 GLU 5 3 3 3 100.0 3.0 >sigma 1 7 GLN 7 6 4 4 100.0 3.0 >sigma 1 8 LYS 7 7 3 3 100.0 3.0 >sigma 1 9 PHE 7 5 5 2 40.0 -0.5 . 1 10 TYR 6 15 16 7 43.8 -0.3 . 1 11 ASN 6 12 23 10 43.5 -0.3 . 1 12 PHE 7 28 58 17 29.3 -1.1 >sigma 1 13 VAL 5 29 42 17 40.5 -0.5 . 1 14 ILE 6 45 58 34 58.6 0.6 . 1 15 LEU 7 19 46 10 21.7 -1.5 >sigma 1 16 HIS 6 27 34 20 58.8 0.6 . 1 17 ALA 3 17 16 9 56.3 0.4 . 1 18 ARG 7 5 10 3 30.0 -1.1 >sigma 1 19 ALA 3 14 15 9 60.0 0.7 . 1 20 ASP 4 13 20 9 45.0 -0.2 . 1 21 GLU 5 16 14 9 64.3 0.9 . 1 22 HIS 6 13 13 9 69.2 1.2 >sigma 1 23 ILE 6 31 34 17 50.0 0.1 . 1 24 ALA 3 30 36 20 55.6 0.4 . 1 25 LEU 7 22 24 12 50.0 0.1 . 1 26 ARG 7 18 11 6 54.5 0.3 . 1 27 VAL 5 44 44 28 63.6 0.9 . 1 28 ARG 7 23 30 11 36.7 -0.7 . 1 29 GLU 5 8 9 4 44.4 -0.2 . 1 30 LYS 7 15 15 8 53.3 0.3 . 1 31 LEU 7 52 59 31 52.5 0.2 . 1 32 GLU 5 13 9 4 44.4 -0.2 . 1 33 ALA 3 14 15 6 40.0 -0.5 . 1 34 LEU 7 34 38 19 50.0 0.1 . 1 35 GLY 3 15 12 7 58.3 0.6 . 1 36 VAL 5 21 42 12 28.6 -1.2 >sigma 1 37 PRO 5 5 5 3 60.0 0.7 . 1 38 ASP 4 5 11 4 36.4 -0.7 . 1 39 GLY 3 17 20 9 45.0 -0.2 . 1 40 ALA 3 23 24 12 50.0 0.1 . 1 41 THR 4 31 34 19 55.9 0.4 . 1 42 PHE 7 22 39 16 41.0 -0.4 . 1 43 CYS 4 7 5 4 80.0 1.8 >sigma 1 44 GLU 5 6 4 3 75.0 1.5 >sigma 1 45 ASP 4 7 8 6 75.0 1.5 >sigma 1 46 PHE 7 9 7 5 71.4 1.3 >sigma 1 47 GLN 7 9 6 4 66.7 1.0 >sigma 1 48 VAL 5 19 14 10 71.4 1.3 >sigma 1 49 HIS 6 9 9 4 44.4 -0.2 . 1 50 GLY 3 5 11 4 36.4 -0.7 . 1 51 ARG 7 6 5 3 60.0 0.7 . 1 52 GLY 3 6 9 3 33.3 -0.9 . 1 53 GLU 5 6 6 3 50.0 0.1 . 1 54 LEU 7 11 21 4 19.0 -1.7 >sigma 1 55 SER 4 3 7 1 14.3 -2.0 >sigma 1 56 CYS 4 2 11 1 9.1 -2.3 >sigma 1 57 LEU 7 17 46 13 28.3 -1.2 >sigma 1 58 GLN 7 18 25 15 60.0 0.7 . 1 59 ASP 4 7 14 3 21.4 -1.6 >sigma 1 60 ALA 3 20 27 11 40.7 -0.4 . 1 61 ILE 6 36 41 27 65.9 1.0 . 1 62 ASP 4 10 15 7 46.7 -0.1 . 1 63 HIS 6 6 9 5 55.6 0.4 . 1 64 SER 4 9 15 3 20.0 -1.6 >sigma 1 65 ALA 3 19 21 11 52.4 0.2 . 1 66 PHE 7 31 33 13 39.4 -0.5 . 1 67 ILE 6 31 50 19 38.0 -0.6 . 1 68 ILE 6 43 49 25 51.0 0.1 . 1 69 LEU 7 25 50 12 24.0 -1.4 >sigma 1 70 LEU 7 35 58 22 37.9 -0.6 . 1 71 LEU 7 29 45 18 40.0 -0.5 . 1 72 THR 4 23 33 12 36.4 -0.7 . 1 73 SER 4 11 13 6 46.2 -0.1 . 1 74 ASN 6 17 14 10 71.4 1.3 >sigma 1 75 PHE 7 24 47 16 34.0 -0.8 . 1 76 ASP 4 3 8 2 25.0 -1.4 >sigma 1 77 CYS 4 10 18 8 44.4 -0.2 . 1 78 ARG 7 9 11 6 54.5 0.3 . 1 79 LEU 7 21 29 14 48.3 -0.0 . 1 80 SER 4 10 27 8 29.6 -1.1 >sigma 1 81 LEU 7 14 37 10 27.0 -1.2 >sigma 1 82 HIS 6 16 17 11 64.7 0.9 . 1 83 GLN 7 15 24 10 41.7 -0.4 . 1 84 VAL 5 29 49 21 42.9 -0.3 . 1 85 ASN 6 21 27 13 48.1 -0.0 . 1 86 GLN 7 9 14 7 50.0 0.1 . 1 87 ALA 3 20 27 16 59.3 0.6 . 1 88 MET 6 25 32 18 56.3 0.4 . 1 89 MET 6 9 19 8 42.1 -0.4 . 1 90 SER 4 8 14 5 35.7 -0.7 . 1 91 ASN 6 17 21 6 28.6 -1.2 >sigma 1 92 LEU 7 19 26 6 23.1 -1.5 >sigma 1 93 THR 4 15 10 5 50.0 0.1 . 1 94 ARG 7 12 15 5 33.3 -0.9 . 1 95 GLN 7 15 16 6 37.5 -0.6 . 1 96 GLY 3 10 15 4 26.7 -1.3 >sigma 1 97 SER 4 7 5 3 60.0 0.7 . 1 98 PRO 5 4 7 3 42.9 -0.3 . 1 99 ASP 4 11 10 6 60.0 0.7 . 1 100 CYS 4 13 16 8 50.0 0.1 . 1 101 VAL 5 29 49 17 34.7 -0.8 . 1 102 ILE 6 33 41 18 43.9 -0.3 . 1 103 PRO 5 8 15 6 40.0 -0.5 . 1 104 PHE 7 45 54 28 51.9 0.2 . 1 105 LEU 7 22 27 11 40.7 -0.4 . 1 106 PRO 5 16 16 6 37.5 -0.6 . 1 107 LEU 7 24 20 8 40.0 -0.5 . 1 108 GLU 5 13 10 7 70.0 1.2 >sigma 1 109 SER 4 11 14 5 35.7 -0.7 . 1 110 SER 4 20 13 9 69.2 1.2 >sigma 1 111 PRO 5 8 11 4 36.4 -0.7 . 1 112 ALA 3 16 9 8 88.9 2.3 >sigma 1 113 GLN 7 18 14 10 71.4 1.3 >sigma 1 114 LEU 7 34 36 22 61.1 0.7 . 1 115 SER 4 9 10 5 50.0 0.1 . 1 116 SER 4 6 7 5 71.4 1.3 >sigma 1 117 ASP 4 13 14 7 50.0 0.1 . 1 118 THR 4 31 32 20 62.5 0.8 . 1 119 ALA 3 18 18 13 72.2 1.4 >sigma 1 120 SER 4 11 14 6 42.9 -0.3 . 1 121 LEU 7 27 34 16 47.1 -0.1 . 1 122 LEU 7 27 27 12 44.4 -0.2 . 1 123 SER 4 14 11 7 63.6 0.9 . 1 124 GLY 3 4 5 3 60.0 0.7 . 1 125 LEU 7 11 25 6 24.0 -1.4 >sigma 1 126 VAL 5 20 19 9 47.4 -0.1 . 1 127 ARG 7 13 6 2 33.3 -0.9 . 1 128 LEU 7 44 55 26 47.3 -0.1 . 1 129 ASP 4 14 17 8 47.1 -0.1 . 1 130 GLU 5 19 21 11 52.4 0.2 . 1 131 HIS 6 14 19 7 36.8 -0.7 . 1 132 SER 4 12 19 9 47.4 -0.1 . 1 133 GLN 7 12 8 5 62.5 0.8 . 1 134 ILE 6 29 24 12 50.0 0.1 . 1 135 PHE 7 51 56 32 57.1 0.5 . 1 136 ALA 3 30 27 17 63.0 0.8 . 1 137 ARG 7 12 18 5 27.8 -1.2 >sigma 1 138 LYS 7 26 21 15 71.4 1.3 >sigma 1 139 VAL 5 60 64 33 51.6 0.2 . 1 140 ALA 3 24 18 12 66.7 1.0 >sigma 1 141 ASN 6 18 21 11 52.4 0.2 . 1 142 THR 4 30 26 13 50.0 0.1 . 1 143 PHE 7 47 60 32 53.3 0.3 . 1 144 LYS 7 9 8 5 62.5 0.8 . 1 145 PRO 5 6 6 4 66.7 1.0 >sigma 1 146 HIS 6 3 10 3 30.0 -1.1 >sigma 1 147 ARG 7 5 14 4 28.6 -1.2 >sigma 1 148 LEU 7 28 37 20 54.1 0.3 . 1 149 GLN 7 16 16 7 43.8 -0.3 . 1 150 ALA 3 11 15 6 40.0 -0.5 . 1 151 ARG 7 7 19 6 31.6 -1.0 . 1 152 LYS 7 6 10 4 40.0 -0.5 . 1 153 ALA 3 7 14 4 28.6 -1.2 >sigma 1 154 MET 6 11 13 6 46.2 -0.1 . 1 155 TRP 10 3 10 2 20.0 -1.6 >sigma 1 156 ARG 7 6 10 4 40.0 -0.5 . 1 157 LYS 7 6 10 5 50.0 0.1 . 1 158 GLU 5 2 8 2 25.0 -1.4 >sigma 1 159 GLN 7 5 8 5 62.5 0.8 . 1 160 ASP 4 6 5 5 100.0 3.0 >sigma stop_ save_
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