NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
518548 | 2lfc | 17747 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lfc 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 2584 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 889 _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 65.0 _NOE_completeness_stats.Constraint_unexpanded_count 3863 _NOE_completeness_stats.Constraint_count 3863 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2458 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 67 _NOE_completeness_stats.Constraint_intraresidue_count 825 _NOE_completeness_stats.Constraint_surplus_count 238 _NOE_completeness_stats.Constraint_observed_count 2733 _NOE_completeness_stats.Constraint_expected_count 2274 _NOE_completeness_stats.Constraint_matched_count 1478 _NOE_completeness_stats.Constraint_unmatched_count 1255 _NOE_completeness_stats.Constraint_exp_nonobs_count 796 _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 754 709 413 58.3 -1.0 . medium-range 793 530 372 70.2 0.7 . long-range 1186 1035 693 67.0 0.3 . 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 21 19 0 1 6 6 4 2 0 0 . 0 90.5 90.5 shell 2.00 2.50 280 232 0 2 33 71 65 34 19 7 . 1 82.9 83.4 shell 2.50 3.00 455 349 0 0 15 91 98 77 48 16 . 4 76.7 79.4 shell 3.00 3.50 568 384 0 0 3 34 100 127 66 36 . 18 67.6 74.3 shell 3.50 4.00 950 494 0 0 0 8 88 160 152 64 . 22 52.0 65.0 shell 4.00 4.50 1509 575 0 0 0 0 12 133 216 151 . 63 38.1 54.3 shell 4.50 5.00 2013 385 0 0 0 0 0 19 110 145 . 111 19.1 42.1 shell 5.00 5.50 2549 200 0 0 0 0 0 4 19 59 . 118 7.8 31.6 shell 5.50 6.00 2999 78 0 0 0 0 0 0 0 13 . 65 2.6 23.9 shell 6.00 6.50 3202 13 0 0 0 0 0 0 0 0 . 13 0.4 18.8 shell 6.50 7.00 3683 4 0 0 0 0 0 0 0 0 . 4 0.1 15.0 shell 7.00 7.50 3922 0 0 0 0 0 0 0 0 0 . 0 0.0 12.3 shell 7.50 8.00 4364 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3 shell 8.00 8.50 4758 0 0 0 0 0 0 0 0 0 . 0 0.0 8.7 shell 8.50 9.00 5129 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 sums . . 36402 2733 0 3 57 210 367 556 630 491 . 419 . . 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 -2.6 >sigma 1 2 VAL 5 0 8 0 0.0 -2.6 >sigma 1 3 GLU 5 6 12 6 50.0 -0.4 . 1 4 PRO 5 12 12 6 50.0 -0.4 . 1 5 GLY 3 6 6 3 50.0 -0.4 . 1 6 VAL 5 19 16 10 62.5 0.1 . 1 7 ALA 3 11 8 7 87.5 1.2 >sigma 1 8 LYS 7 2 8 2 25.0 -1.5 >sigma 1 9 LEU 7 14 27 8 29.6 -1.3 >sigma 1 10 THR 4 5 15 4 26.7 -1.4 >sigma 1 11 THR 4 6 13 4 30.8 -1.2 >sigma 1 12 TYR 6 40 38 20 52.6 -0.3 . 1 13 ALA 3 32 33 19 57.6 -0.1 . 1 14 SER 4 25 16 7 43.8 -0.7 . 1 15 LYS 7 23 27 13 48.1 -0.5 . 1 16 GLN 7 29 25 14 56.0 -0.1 . 1 17 ALA 3 41 31 25 80.6 0.9 . 1 18 THR 4 32 31 20 64.5 0.2 . 1 19 ASP 4 15 11 7 63.6 0.2 . 1 20 MET 6 34 27 18 66.7 0.3 . 1 21 GLY 3 9 11 7 63.6 0.2 . 1 22 ALA 3 44 30 24 80.0 0.9 . 1 23 ILE 6 61 42 35 83.3 1.1 >sigma 1 24 TYR 6 53 52 31 59.6 0.0 . 1 25 VAL 5 66 57 40 70.2 0.5 . 1 26 ASN 6 27 38 21 55.3 -0.2 . 1 27 SER 4 16 24 9 37.5 -0.9 . 1 28 LYS 7 31 33 17 51.5 -0.3 . 1 29 GLY 3 35 30 21 70.0 0.5 . 1 30 ASP 4 19 13 7 53.8 -0.2 . 1 31 ARG 7 14 18 8 44.4 -0.6 . 1 32 ILE 6 56 55 37 67.3 0.4 . 1 33 VAL 5 49 43 30 69.8 0.5 . 1 34 ASN 6 18 13 6 46.2 -0.6 . 1 35 GLU 5 11 19 9 47.4 -0.5 . 1 36 SER 4 6 19 3 15.8 -1.9 >sigma 1 37 ASN 6 8 10 2 20.0 -1.7 >sigma 1 38 VAL 5 11 24 6 25.0 -1.5 >sigma 1 39 TYR 6 9 19 5 26.3 -1.4 >sigma 1 40 THR 4 9 21 7 33.3 -1.1 >sigma 1 41 THR 4 17 24 10 41.7 -0.8 . 1 42 PHE 7 25 50 18 36.0 -1.0 . 1 43 ARG 7 28 36 20 55.6 -0.2 . 1 44 ASN 6 32 20 18 90.0 1.3 >sigma 1 45 ALA 3 33 28 22 78.6 0.8 . 1 46 ILE 6 57 54 38 70.4 0.5 . 1 47 LEU 7 45 35 25 71.4 0.5 . 1 48 LYS 7 20 15 12 80.0 0.9 . 1 49 GLN 7 6 20 5 25.0 -1.5 >sigma 1 50 ALA 3 4 7 1 14.3 -1.9 >sigma 1 51 ASP 4 6 16 2 12.5 -2.0 >sigma 1 52 LYS 7 17 24 12 50.0 -0.4 . 1 53 VAL 5 43 37 21 56.8 -0.1 . 1 54 ALA 3 38 30 23 76.7 0.8 . 1 55 TYR 6 56 53 32 60.4 0.1 . 1 56 LEU 7 68 55 34 61.8 0.1 . 1 57 VAL 5 72 51 38 74.5 0.7 . 1 58 MET 6 84 61 46 75.4 0.7 . 1 59 ASP 4 27 26 19 73.1 0.6 . 1 60 GLU 5 39 37 27 73.0 0.6 . 1 61 ARG 7 16 16 12 75.0 0.7 . 1 62 THR 4 58 36 32 88.9 1.3 >sigma 1 63 TRP 10 77 71 47 66.2 0.3 . 1 64 LYS 7 35 23 14 60.9 0.1 . 1 65 LYS 7 33 30 15 50.0 -0.4 . 1 66 VAL 5 67 52 34 65.4 0.3 . 1 67 TYR 6 54 38 32 84.2 1.1 >sigma 1 68 ASP 4 20 19 13 68.4 0.4 . 1 69 LEU 7 71 50 33 66.0 0.3 . 1 70 LEU 7 62 61 36 59.0 -0.0 . 1 71 ILE 6 48 38 26 68.4 0.4 . 1 72 LEU 7 28 23 15 65.2 0.3 . 1 73 HIS 6 20 21 10 47.6 -0.5 . 1 74 ASP 4 2 8 0 0.0 -2.6 >sigma 1 75 PHE 7 38 49 25 51.0 -0.3 . 1 76 THR 4 28 21 16 76.2 0.7 . 1 77 PRO 5 32 31 24 77.4 0.8 . 1 78 GLU 5 23 21 14 66.7 0.3 . 1 79 GLU 5 26 28 16 57.1 -0.1 . 1 80 ILE 6 81 60 46 76.7 0.8 . 1 81 LYS 7 34 24 16 66.7 0.3 . 1 82 SER 4 24 17 12 70.6 0.5 . 1 83 PHE 7 34 43 20 46.5 -0.5 . 1 84 PHE 7 44 52 34 65.4 0.3 . 1 85 GLU 5 8 15 8 53.3 -0.2 . 1 86 ASN 6 11 12 5 41.7 -0.8 . 1 87 LYS 7 1 6 1 16.7 -1.8 >sigma 1 88 GLY 3 1 7 0 0.0 -2.6 >sigma 1 89 LYS 7 7 9 5 55.6 -0.2 . 1 90 ARG 7 19 15 11 73.3 0.6 . 1 91 PRO 5 23 32 18 56.3 -0.1 . 1 92 VAL 5 32 34 21 61.8 0.1 . 1 93 PHE 7 56 66 32 48.5 -0.5 . 1 94 VAL 5 69 47 37 78.7 0.9 . 1 95 LYS 7 51 44 35 79.5 0.9 . 1 96 GLY 3 26 19 16 84.2 1.1 >sigma 1 97 SER 4 32 18 14 77.8 0.8 . 1 98 LEU 7 86 50 40 80.0 0.9 . 1 99 GLU 5 50 29 17 58.6 -0.0 . 1 100 SER 4 41 25 20 80.0 0.9 . 1 101 ALA 3 71 34 30 88.2 1.3 >sigma 1 102 ALA 3 63 35 30 85.7 1.2 >sigma 1 103 GLU 5 32 21 16 76.2 0.7 . 1 104 GLN 7 56 36 30 83.3 1.1 >sigma 1 105 ALA 3 45 30 26 86.7 1.2 >sigma 1 106 GLY 3 21 11 6 54.5 -0.2 . 1 107 ILE 6 82 54 43 79.6 0.9 . 1 108 VAL 5 60 29 23 79.3 0.9 . 1 109 VAL 5 65 34 27 79.4 0.9 . 1 110 ASP 4 33 17 15 88.2 1.3 >sigma 1 111 GLU 5 41 26 17 65.4 0.3 . 1 112 LEU 7 82 65 40 61.5 0.1 . 1 113 VAL 5 64 45 33 73.3 0.6 . 1 114 GLN 7 55 30 24 80.0 0.9 . 1 115 THR 4 52 28 21 75.0 0.7 . 1 116 VAL 5 86 56 46 82.1 1.0 >sigma 1 117 LYS 7 43 30 23 76.7 0.8 . 1 118 ASN 6 34 22 14 63.6 0.2 . 1 119 TYR 6 58 47 34 72.3 0.6 . 1 120 GLN 7 59 52 40 76.9 0.8 . 1 121 GLY 3 26 15 10 66.7 0.3 . 1 122 TYR 6 53 37 27 73.0 0.6 . 1 123 VAL 5 97 55 48 87.3 1.2 >sigma 1 124 GLN 7 38 28 21 75.0 0.7 . 1 125 ASP 4 31 15 15 100.0 1.8 >sigma 1 126 GLY 3 26 16 14 87.5 1.2 >sigma 1 127 HIS 6 29 12 9 75.0 0.7 . 1 128 ASP 4 37 23 18 78.3 0.8 . 1 129 HIS 6 35 17 13 76.5 0.8 . 1 130 ASP 4 17 15 11 73.3 0.6 . 1 131 PHE 7 28 20 12 60.0 0.0 . 1 132 GLY 3 11 8 4 50.0 -0.4 . 1 133 ARG 7 22 26 13 50.0 -0.4 . 1 134 ASP 4 24 20 14 70.0 0.5 . 1 135 PRO 5 36 22 16 72.7 0.6 . 1 136 LYS 7 32 19 13 68.4 0.4 . 1 137 TYR 6 35 28 15 53.6 -0.2 . 1 138 LEU 7 83 58 45 77.6 0.8 . 1 139 HIS 6 18 11 9 81.8 1.0 . 1 140 GLN 7 57 40 31 77.5 0.8 . 1 141 PHE 7 80 61 47 77.0 0.8 . 1 142 GLU 5 13 7 5 71.4 0.5 . 1 143 GLY 3 6 6 2 33.3 -1.1 >sigma 1 144 GLU 5 7 8 4 50.0 -0.4 . 1 145 THR 4 38 29 22 75.9 0.7 . 1 146 PHE 7 66 46 38 82.6 1.0 >sigma 1 147 TYR 6 59 57 38 66.7 0.3 . 1 148 ILE 6 86 57 40 70.2 0.5 . 1 149 ILE 6 59 55 33 60.0 0.0 . 1 150 GLU 5 33 27 16 59.3 0.0 . 1 151 GLN 7 30 29 17 58.6 -0.0 . 1 152 ARG 7 19 21 12 57.1 -0.1 . 1 153 LEU 7 35 34 19 55.9 -0.1 . 1 154 GLU 5 7 11 3 27.3 -1.4 >sigma 1 155 HIS 6 2 8 1 12.5 -2.0 >sigma 1 156 HIS 6 0 6 0 0.0 -2.6 >sigma 1 157 HIS 6 0 6 0 0.0 -2.6 >sigma 1 158 HIS 6 0 5 0 0.0 -2.6 >sigma 1 159 HIS 6 0 7 0 0.0 -2.6 >sigma 1 160 HIS 6 0 4 0 0.0 -2.6 >sigma stop_ save_
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