NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
545399 | 2lpu | 18277 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lpu save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 152 _NOE_completeness_stats.Total_atom_count 2447 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 835 _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 48.3 _NOE_completeness_stats.Constraint_unexpanded_count 3214 _NOE_completeness_stats.Constraint_count 3214 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2826 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 870 _NOE_completeness_stats.Constraint_surplus_count 204 _NOE_completeness_stats.Constraint_observed_count 2140 _NOE_completeness_stats.Constraint_expected_count 2653 _NOE_completeness_stats.Constraint_matched_count 1281 _NOE_completeness_stats.Constraint_unmatched_count 859 _NOE_completeness_stats.Constraint_exp_nonobs_count 1372 _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 773 676 449 66.4 1.0 >sigma medium-range 485 655 290 44.3 -0.4 . long-range 882 1322 542 41.0 -0.6 . 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 51 41 0 3 14 16 6 2 0 0 . 0 80.4 80.4 shell 2.00 2.50 314 236 2 36 75 71 36 16 0 0 . 0 75.2 75.9 shell 2.50 3.00 450 259 0 7 65 90 66 29 2 0 . 0 57.6 65.8 shell 3.00 3.50 711 335 0 0 31 125 117 50 11 1 . 0 47.1 57.1 shell 3.50 4.00 1127 410 0 0 6 90 192 98 23 1 . 0 36.4 48.3 shell 4.00 4.50 1694 411 0 0 0 7 133 209 53 9 . 0 24.3 38.9 shell 4.50 5.00 2254 283 0 0 0 0 11 130 118 24 . 0 12.6 29.9 shell 5.00 5.50 2704 147 0 0 0 0 0 8 79 60 . 0 5.4 22.8 shell 5.50 6.00 3052 18 0 0 0 0 0 0 5 13 . 0 0.6 17.3 shell 6.00 6.50 3373 0 0 0 0 0 0 0 0 0 . 0 0.0 13.6 shell 6.50 7.00 3803 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0 shell 7.00 7.50 4147 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0 shell 7.50 8.00 4562 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6 shell 8.00 8.50 4867 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5 shell 8.50 9.00 5103 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6 sums . . 38212 2140 2 46 191 399 561 542 291 108 . 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 5 SER 4 0 18 0 0.0 -3.5 >sigma 1 6 MET 6 7 8 3 37.5 -0.9 . 1 7 LEU 7 37 62 27 43.5 -0.5 . 1 8 THR 4 21 23 13 56.5 0.4 . 1 9 LEU 7 38 41 25 61.0 0.8 . 1 10 PRO 5 20 24 15 62.5 0.9 . 1 11 GLU 5 30 37 19 51.4 0.1 . 1 12 TYR 6 49 73 31 42.5 -0.5 . 1 13 ASN 6 38 34 23 67.6 1.2 >sigma 1 14 GLU 5 20 20 11 55.0 0.3 . 1 15 GLN 7 44 62 28 45.2 -0.3 . 1 16 ILE 6 46 54 31 57.4 0.5 . 1 17 PRO 5 16 25 12 48.0 -0.1 . 1 18 ASN 6 34 35 21 60.0 0.7 . 1 19 VAL 5 45 68 32 47.1 -0.2 . 1 20 ARG 7 39 51 25 49.0 -0.1 . 1 21 SER 4 19 17 8 47.1 -0.2 . 1 22 LEU 7 39 56 20 35.7 -1.0 >sigma 1 23 LEU 7 32 62 21 33.9 -1.1 >sigma 1 24 THR 4 20 21 11 52.4 0.2 . 1 25 LYS 7 19 19 10 52.6 0.2 . 1 26 TRP 10 67 77 41 53.2 0.2 . 1 27 ALA 3 15 12 8 66.7 1.2 >sigma 1 28 LYS 7 32 39 20 51.3 0.1 . 1 29 VAL 5 48 52 30 57.7 0.5 . 1 30 GLU 5 18 16 11 68.8 1.3 >sigma 1 31 ARG 7 27 29 16 55.2 0.4 . 1 32 ILE 6 26 39 14 35.9 -1.0 . 1 33 GLN 7 20 27 10 37.0 -0.9 . 1 34 ASP 4 22 25 13 52.0 0.1 . 1 35 VAL 5 42 32 27 84.4 2.4 >sigma 1 36 GLN 7 13 8 7 87.5 2.6 >sigma 1 37 ASP 4 12 11 6 54.5 0.3 . 1 38 GLY 3 30 20 13 65.0 1.0 >sigma 1 39 LEU 7 57 70 34 48.6 -0.1 . 1 40 GLN 7 39 46 24 52.2 0.1 . 1 41 LEU 7 43 64 25 39.1 -0.8 . 1 42 ASP 4 41 36 24 66.7 1.2 >sigma 1 43 VAL 5 64 60 40 66.7 1.2 >sigma 1 44 ARG 7 27 29 19 65.5 1.1 >sigma 1 45 LEU 7 45 63 28 44.4 -0.4 . 1 46 LYS 7 32 33 17 51.5 0.1 . 1 47 THR 4 11 14 7 50.0 -0.0 . 1 48 ASP 4 18 20 10 50.0 -0.0 . 1 49 THR 4 46 41 26 63.4 0.9 . 1 50 LEU 7 53 53 33 62.3 0.9 . 1 51 LEU 7 54 80 32 40.0 -0.7 . 1 52 GLU 5 39 33 22 66.7 1.2 >sigma 1 53 LEU 7 44 58 27 46.6 -0.3 . 1 54 HIS 6 28 34 14 41.2 -0.6 . 1 55 ILE 6 42 56 18 32.1 -1.3 >sigma 1 56 TYR 6 31 30 12 40.0 -0.7 . 1 57 TYR 6 26 43 18 41.9 -0.6 . 1 58 ASP 4 25 21 13 61.9 0.8 . 1 59 HIS 6 16 19 11 57.9 0.5 . 1 60 VAL 5 20 18 13 72.2 1.5 >sigma 1 61 TYR 6 28 28 19 67.9 1.2 >sigma 1 62 HIS 6 18 16 11 68.8 1.3 >sigma 1 63 VAL 5 40 45 29 64.4 1.0 >sigma 1 64 PRO 5 16 51 10 19.6 -2.1 >sigma 1 65 SER 4 21 24 10 41.7 -0.6 . 1 66 ILE 6 39 67 26 38.8 -0.8 . 1 67 LYS 7 36 46 18 39.1 -0.8 . 1 68 PHE 7 58 74 37 50.0 -0.0 . 1 69 ARG 7 41 59 24 40.7 -0.7 . 1 70 LEU 7 25 65 15 23.1 -1.9 >sigma 1 71 TRP 10 90 76 55 72.4 1.6 >sigma 1 72 SER 4 41 30 25 83.3 2.3 >sigma 1 73 LEU 7 39 48 14 29.2 -1.5 >sigma 1 74 ASP 4 22 18 11 61.1 0.8 . 1 75 THR 4 20 23 10 43.5 -0.5 . 1 76 GLU 5 13 15 8 53.3 0.2 . 1 77 GLU 5 14 21 10 47.6 -0.2 . 1 78 ASP 4 22 18 9 50.0 -0.0 . 1 79 ILE 6 21 33 14 42.4 -0.5 . 1 80 SER 4 10 14 8 57.1 0.5 . 1 81 SER 4 25 21 13 61.9 0.8 . 1 82 LEU 7 39 43 17 39.5 -0.7 . 1 83 ARG 7 34 21 16 76.2 1.8 >sigma 1 84 LEU 7 47 46 30 65.2 1.1 >sigma 1 85 LEU 7 41 41 24 58.5 0.6 . 1 86 THR 4 18 15 10 66.7 1.2 >sigma 1 87 LEU 7 26 38 13 34.2 -1.1 >sigma 1 88 SER 4 15 16 8 50.0 -0.0 . 1 89 ASP 4 11 13 8 61.5 0.8 . 1 90 SER 4 16 15 10 66.7 1.2 >sigma 1 91 GLU 5 24 36 14 38.9 -0.8 . 1 92 LEU 7 34 65 24 36.9 -0.9 . 1 93 ARG 7 23 32 13 40.6 -0.7 . 1 94 SER 4 18 16 11 68.8 1.3 >sigma 1 95 ILE 6 24 49 17 34.7 -1.1 >sigma 1 96 LEU 7 37 64 23 35.9 -1.0 . 1 97 ASN 6 45 39 29 74.4 1.7 >sigma 1 98 LEU 7 44 52 26 50.0 -0.0 . 1 99 GLY 3 11 10 5 50.0 -0.0 . 1 100 THR 4 6 10 3 30.0 -1.4 >sigma 1 101 PHE 7 26 42 18 42.9 -0.5 . 1 102 SER 4 19 22 12 54.5 0.3 . 1 103 VAL 5 24 46 17 37.0 -0.9 . 1 104 THR 4 27 21 15 71.4 1.5 >sigma 1 105 LEU 7 26 28 14 50.0 -0.0 . 1 106 SER 4 29 21 16 76.2 1.8 >sigma 1 107 THR 4 18 22 12 54.5 0.3 . 1 108 ASP 4 20 19 13 68.4 1.3 >sigma 1 109 MET 6 5 9 4 44.4 -0.4 . 1 110 GLU 5 11 19 7 36.8 -0.9 . 1 111 MET 6 14 17 8 47.1 -0.2 . 1 112 LYS 7 13 18 5 27.8 -1.6 >sigma 1 113 SER 4 20 22 14 63.6 0.9 . 1 114 VAL 5 32 37 24 64.9 1.0 >sigma 1 115 TYR 6 34 48 17 35.4 -1.0 >sigma 1 116 TYR 6 40 55 24 43.6 -0.5 . 1 117 TYR 6 39 40 22 55.0 0.3 . 1 118 ILE 6 51 65 29 44.6 -0.4 . 1 119 ASN 6 25 28 13 46.4 -0.3 . 1 120 ASN 6 18 18 8 44.4 -0.4 . 1 121 CYS 4 5 12 4 33.3 -1.2 >sigma 1 122 ASP 4 8 14 6 42.9 -0.5 . 1 123 THR 4 25 36 19 52.8 0.2 . 1 124 ASP 4 11 26 8 30.8 -1.4 >sigma 1 125 ALA 3 11 15 9 60.0 0.7 . 1 126 ASN 6 11 21 8 38.1 -0.8 . 1 127 VAL 5 23 45 17 37.8 -0.9 . 1 128 GLY 3 6 16 5 31.3 -1.3 >sigma 1 129 SER 4 4 13 3 23.1 -1.9 >sigma 1 130 ASP 4 14 17 9 52.9 0.2 . 1 131 VAL 5 26 25 14 56.0 0.4 . 1 132 GLU 5 18 20 8 40.0 -0.7 . 1 133 HIS 6 6 21 6 28.6 -1.5 >sigma 1 134 TYR 6 44 57 23 40.4 -0.7 . 1 135 LEU 7 60 83 38 45.8 -0.3 . 1 136 THR 4 36 37 25 67.6 1.2 >sigma 1 137 ARG 7 20 20 11 55.0 0.3 . 1 138 TRP 10 57 79 36 45.6 -0.3 . 1 139 ILE 6 55 80 36 45.0 -0.4 . 1 140 SER 4 22 32 13 40.6 -0.7 . 1 141 LEU 7 27 43 18 41.9 -0.6 . 1 142 TYR 6 19 42 13 31.0 -1.3 >sigma 1 143 ILE 6 48 68 28 41.2 -0.6 . 1 144 ARG 7 25 35 15 42.9 -0.5 . 1 145 ILE 6 54 64 34 53.1 0.2 . 1 146 PHE 7 53 68 29 42.6 -0.5 . 1 147 ASP 4 21 30 15 50.0 -0.0 . 1 148 LEU 7 38 36 22 61.1 0.8 . 1 149 ASN 6 21 14 12 85.7 2.5 >sigma 1 150 PHE 7 51 62 25 40.3 -0.7 . 1 151 VAL 5 17 9 5 55.6 0.4 . 1 152 PRO 5 15 38 10 26.3 -1.7 >sigma stop_ save_
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