NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
554039 | 2lms | 18135 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lms save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 167 _NOE_completeness_stats.Total_atom_count 2722 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 953 _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 39.5 _NOE_completeness_stats.Constraint_unexpanded_count 2706 _NOE_completeness_stats.Constraint_count 2706 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2671 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 632 _NOE_completeness_stats.Constraint_surplus_count 91 _NOE_completeness_stats.Constraint_observed_count 1983 _NOE_completeness_stats.Constraint_expected_count 2600 _NOE_completeness_stats.Constraint_matched_count 1028 _NOE_completeness_stats.Constraint_unmatched_count 955 _NOE_completeness_stats.Constraint_exp_nonobs_count 1572 _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 671 897 407 45.4 1.0 >sigma medium-range 695 839 302 36.0 -0.6 . long-range 617 864 319 36.9 -0.4 . 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 47 31 2 5 12 6 2 1 1 0 . 0 66.0 66.0 shell 2.00 2.50 259 162 10 15 46 48 24 12 3 3 . 1 62.5 63.1 shell 2.50 3.00 463 260 0 13 85 101 37 12 5 3 . 4 56.2 58.9 shell 3.00 3.50 659 258 0 1 42 81 74 39 15 3 . 3 39.2 49.8 shell 3.50 4.00 1172 317 0 0 3 73 130 65 25 12 . 9 27.0 39.5 shell 4.00 4.50 1582 352 0 0 2 7 121 144 43 18 . 17 22.3 33.0 shell 4.50 5.00 2359 298 0 0 0 0 5 137 84 41 . 31 12.6 25.7 shell 5.00 5.50 2801 187 0 0 0 0 0 9 85 67 . 26 6.7 20.0 shell 5.50 6.00 3385 90 0 0 0 0 0 1 2 42 . 45 2.7 15.4 shell 6.00 6.50 3792 25 0 0 0 0 0 0 0 12 . 13 0.7 12.0 shell 6.50 7.00 4022 3 0 0 0 0 0 0 0 3 . 0 0.1 9.7 shell 7.00 7.50 4321 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0 shell 7.50 8.00 4882 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7 shell 8.00 8.50 5263 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 shell 8.50 9.00 5425 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 sums . . 40432 1983 12 34 190 316 393 420 263 204 . 149 . . 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 2 CYS 4 18 22 11 50.0 0.6 . 1 3 ASP 4 13 19 6 31.6 -0.5 . 1 4 LEU 7 21 22 13 59.1 1.2 >sigma 1 5 PRO 5 9 23 8 34.8 -0.3 . 1 6 GLN 7 15 33 6 18.2 -1.2 >sigma 1 7 THR 4 18 34 6 17.6 -1.3 >sigma 1 8 HIS 6 32 31 10 32.3 -0.4 . 1 9 SER 4 17 26 11 42.3 0.2 . 1 10 LEU 7 15 28 10 35.7 -0.2 . 1 11 GLY 3 13 25 8 32.0 -0.4 . 1 12 SER 4 6 25 3 12.0 -1.6 >sigma 1 13 ARG 7 9 23 4 17.4 -1.3 >sigma 1 14 ARG 7 1 23 1 4.3 -2.1 >sigma 1 15 THR 4 19 32 11 34.4 -0.3 . 1 16 LEU 7 23 42 16 38.1 -0.1 . 1 17 MET 6 12 26 9 34.6 -0.3 . 1 18 LEU 7 18 42 11 26.2 -0.8 . 1 19 LEU 7 68 59 30 50.8 0.7 . 1 20 ALA 3 21 19 7 36.8 -0.2 . 1 21 GLN 7 20 25 10 40.0 0.0 . 1 22 MET 6 56 63 36 57.1 1.0 >sigma 1 23 ARG 7 23 51 9 17.6 -1.3 >sigma 1 24 LYS 7 16 28 9 32.1 -0.4 . 1 25 ILE 6 28 43 18 41.9 0.1 . 1 26 SER 4 18 19 11 57.9 1.1 >sigma 1 27 LEU 7 17 17 8 47.1 0.4 . 1 28 PHE 7 32 30 20 66.7 1.6 >sigma 1 29 SER 4 12 22 6 27.3 -0.7 . 1 30 CYS 4 20 23 9 39.1 -0.0 . 1 31 LEU 7 36 33 22 66.7 1.6 >sigma 1 32 LYS 7 14 9 6 66.7 1.6 >sigma 1 33 ASP 4 18 21 10 47.6 0.5 . 1 34 ARG 7 27 27 14 51.9 0.7 . 1 35 HIS 6 14 11 8 72.7 2.0 >sigma 1 36 ASP 4 11 12 5 41.7 0.1 . 1 37 PHE 7 47 56 23 41.1 0.1 . 1 38 GLY 3 9 9 6 66.7 1.6 >sigma 1 39 PHE 7 15 40 8 20.0 -1.1 >sigma 1 40 PRO 5 0 21 0 0.0 -2.3 >sigma 1 41 GLN 7 24 26 12 46.2 0.4 . 1 42 GLU 5 4 14 3 21.4 -1.1 >sigma 1 43 GLU 5 10 20 4 20.0 -1.1 >sigma 1 44 PHE 7 33 51 21 41.2 0.1 . 1 45 GLY 3 14 18 6 33.3 -0.4 . 1 46 ASN 6 13 8 5 62.5 1.4 >sigma 1 47 GLN 7 16 33 11 33.3 -0.4 . 1 48 PHE 7 15 11 8 72.7 2.0 >sigma 1 49 GLN 7 8 27 5 18.5 -1.2 >sigma 1 50 LYS 7 4 23 3 13.0 -1.5 >sigma 1 51 ALA 3 21 30 12 40.0 0.0 . 1 52 GLU 5 5 32 3 9.4 -1.8 >sigma 1 53 THR 4 11 37 8 21.6 -1.0 >sigma 1 54 ILE 6 40 61 26 42.6 0.2 . 1 55 PRO 5 21 61 12 19.7 -1.2 >sigma 1 56 VAL 5 28 50 17 34.0 -0.3 . 1 57 LEU 7 17 47 9 19.1 -1.2 >sigma 1 58 HIS 6 39 37 18 48.6 0.5 . 1 59 GLU 5 5 32 2 6.3 -1.9 >sigma 1 60 MET 6 17 39 8 20.5 -1.1 >sigma 1 61 ILE 6 47 64 25 39.1 -0.0 . 1 62 GLN 7 32 38 15 39.5 0.0 . 1 63 GLN 7 28 53 16 30.2 -0.5 . 1 64 ILE 6 43 56 24 42.9 0.2 . 1 65 PHE 7 43 44 22 50.0 0.6 . 1 66 ASN 6 27 26 13 50.0 0.6 . 1 67 LEU 7 51 44 24 54.5 0.9 . 1 68 PHE 7 52 68 26 38.2 -0.1 . 1 69 SER 4 14 16 9 56.3 1.0 . 1 70 THR 4 26 21 13 61.9 1.3 >sigma 1 71 LYS 7 12 13 4 30.8 -0.5 . 1 72 ASP 4 28 24 9 37.5 -0.1 . 1 73 SER 4 29 30 14 46.7 0.4 . 1 74 SER 4 15 23 5 21.7 -1.0 >sigma 1 75 ALA 3 19 14 9 64.3 1.5 >sigma 1 76 ALA 3 36 21 15 71.4 1.9 >sigma 1 77 TRP 10 44 68 18 26.5 -0.8 . 1 78 ASP 4 12 24 6 25.0 -0.8 . 1 79 GLU 5 21 15 9 60.0 1.2 >sigma 1 80 THR 4 19 19 11 57.9 1.1 >sigma 1 81 LEU 7 49 63 29 46.0 0.4 . 1 82 LEU 7 47 73 30 41.1 0.1 . 1 83 ASP 4 25 20 14 70.0 1.8 >sigma 1 84 LYS 7 26 16 11 68.8 1.7 >sigma 1 85 PHE 7 65 66 37 56.1 1.0 . 1 86 TYR 6 45 54 22 40.7 0.1 . 1 87 THR 4 34 24 17 70.8 1.8 >sigma 1 88 GLU 5 17 22 8 36.4 -0.2 . 1 89 LEU 7 53 55 25 45.5 0.4 . 1 90 TYR 6 43 42 21 50.0 0.6 . 1 91 GLN 7 26 27 12 44.4 0.3 . 1 92 GLN 7 15 36 6 16.7 -1.3 >sigma 1 93 LEU 7 60 65 30 46.2 0.4 . 1 94 ASN 6 20 29 13 44.8 0.3 . 1 95 ASP 4 12 19 10 52.6 0.8 . 1 96 LEU 7 12 44 9 20.5 -1.1 >sigma 1 97 GLU 5 15 41 10 24.4 -0.9 . 1 98 ALA 3 20 22 10 45.5 0.4 . 1 99 CYS 4 12 24 8 33.3 -0.4 . 1 100 VAL 5 22 50 15 30.0 -0.6 . 1 101 ILE 6 33 45 21 46.7 0.4 . 1 102 GLN 7 21 26 16 61.5 1.3 >sigma 1 103 GLY 3 5 9 3 33.3 -0.4 . 1 104 VAL 5 12 19 10 52.6 0.8 . 1 105 GLY 3 13 12 6 50.0 0.6 . 1 106 VAL 5 20 17 9 52.9 0.8 . 1 107 THR 4 18 20 8 40.0 0.0 . 1 108 GLU 5 20 25 10 40.0 0.0 . 1 109 THR 4 25 19 12 63.2 1.4 >sigma 1 110 PRO 5 9 20 5 25.0 -0.8 . 1 111 LEU 7 13 25 9 36.0 -0.2 . 1 112 MET 6 13 16 9 56.3 1.0 . 1 113 LYS 7 20 54 11 20.4 -1.1 >sigma 1 114 GLU 5 9 14 5 35.7 -0.2 . 1 115 ASP 4 9 14 5 35.7 -0.2 . 1 116 SER 4 10 23 5 21.7 -1.0 >sigma 1 117 ILE 6 27 54 15 27.8 -0.7 . 1 118 LEU 7 15 27 9 33.3 -0.4 . 1 119 ALA 3 21 32 14 43.8 0.3 . 1 120 VAL 5 35 49 21 42.9 0.2 . 1 121 ARG 7 12 30 6 20.0 -1.1 >sigma 1 122 LYS 7 13 23 6 26.1 -0.8 . 1 123 TYR 6 19 33 7 21.2 -1.1 >sigma 1 124 PHE 7 30 50 14 28.0 -0.7 . 1 125 GLN 7 27 25 14 56.0 1.0 . 1 126 ARG 7 7 28 3 10.7 -1.7 >sigma 1 127 ILE 6 86 69 43 62.3 1.3 >sigma 1 128 THR 4 51 42 25 59.5 1.2 >sigma 1 129 LEU 7 43 40 19 47.5 0.5 . 1 130 TYR 6 48 51 22 43.1 0.2 . 1 131 LEU 7 109 64 45 70.3 1.8 >sigma 1 132 LYS 7 52 42 28 66.7 1.6 >sigma 1 133 GLU 5 28 22 11 50.0 0.6 . 1 134 LYS 7 35 34 18 52.9 0.8 . 1 135 LYS 7 18 12 8 66.7 1.6 >sigma 1 136 TYR 6 57 41 27 65.9 1.5 >sigma 1 137 SER 4 16 21 9 42.9 0.2 . 1 138 PRO 5 1 14 1 7.1 -1.9 >sigma 1 139 CYS 4 19 19 10 52.6 0.8 . 1 140 ALA 3 48 37 26 70.3 1.8 >sigma 1 141 TRP 10 80 65 32 49.2 0.6 . 1 142 GLU 5 19 38 14 36.8 -0.2 . 1 143 VAL 5 43 46 25 54.3 0.9 . 1 144 VAL 5 55 58 32 55.2 0.9 . 1 145 ARG 7 29 64 12 18.8 -1.2 >sigma 1 146 ALA 3 22 22 10 45.5 0.4 . 1 147 GLU 5 17 27 10 37.0 -0.1 . 1 148 ILE 6 57 45 23 51.1 0.7 . 1 149 MET 6 32 54 21 38.9 -0.0 . 1 150 ARG 7 12 21 6 28.6 -0.6 . 1 151 SER 4 24 24 10 41.7 0.1 . 1 152 PHE 7 37 41 19 46.3 0.4 . 1 153 SER 4 9 20 3 15.0 -1.4 >sigma 1 154 LEU 7 24 35 12 34.3 -0.3 . 1 155 SER 4 11 22 5 22.7 -1.0 . 1 156 THR 4 18 24 7 29.2 -0.6 . 1 157 ASN 6 15 15 6 40.0 0.0 . 1 158 LEU 7 13 32 4 12.5 -1.6 >sigma 1 159 GLN 7 1 12 0 0.0 -2.3 >sigma 1 160 GLU 5 1 11 0 0.0 -2.3 >sigma 1 161 SER 4 5 7 2 28.6 -0.6 . 1 162 LEU 7 22 28 14 50.0 0.6 . 1 163 ARG 7 6 8 3 37.5 -0.1 . 1 164 SER 4 2 7 2 28.6 -0.6 . 1 165 LYS 7 2 8 2 25.0 -0.8 . 1 166 GLU 5 1 5 1 20.0 -1.1 >sigma stop_ save_
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