NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
543500 | 2lu5 | 18509 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lu5 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 19 _NOE_completeness_stats.Residue_count 154 _NOE_completeness_stats.Total_atom_count 2195 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 770 _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 2.4 _NOE_completeness_stats.Constraint_unexpanded_count 18010 _NOE_completeness_stats.Constraint_count 44877 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1003 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 44435 _NOE_completeness_stats.Constraint_intraresidue_count 0 _NOE_completeness_stats.Constraint_surplus_count 81 _NOE_completeness_stats.Constraint_observed_count 361 _NOE_completeness_stats.Constraint_expected_count 996 _NOE_completeness_stats.Constraint_matched_count 24 _NOE_completeness_stats.Constraint_unmatched_count 337 _NOE_completeness_stats.Constraint_exp_nonobs_count 972 _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 5 542 1 0.2 -1.0 >sigma medium-range 101 91 5 5.5 0.6 . long-range 255 363 18 5.0 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 4 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0 shell 2.00 2.50 120 2 0 1 0 0 1 0 0 0 . 0 1.7 1.6 shell 2.50 3.00 121 6 0 4 2 0 0 0 0 0 . 0 5.0 3.3 shell 3.00 3.50 249 6 0 0 0 1 0 1 0 0 . 4 2.4 2.8 shell 3.50 4.00 502 10 0 0 0 2 1 1 0 0 . 6 2.0 2.4 shell 4.00 4.50 942 27 0 0 1 0 2 3 2 1 . 18 2.9 2.6 shell 4.50 5.00 1480 28 0 0 0 1 0 2 3 6 . 16 1.9 2.3 shell 5.00 5.50 1896 35 0 0 0 0 0 1 7 5 . 22 1.8 2.1 shell 5.50 6.00 2389 59 0 0 0 0 0 0 0 5 . 54 2.5 2.2 shell 6.00 6.50 2728 67 0 0 0 0 0 0 1 2 . 64 2.5 2.3 shell 6.50 7.00 3185 38 0 0 0 0 0 0 0 0 . 38 1.2 2.0 shell 7.00 7.50 3607 26 0 0 0 0 0 0 0 0 . 26 0.7 1.8 shell 7.50 8.00 3895 22 0 0 0 0 0 0 0 0 . 22 0.6 1.5 shell 8.00 8.50 4187 11 0 0 0 0 0 0 0 0 . 11 0.3 1.3 shell 8.50 9.00 4856 8 0 0 0 0 0 0 0 0 . 8 0.2 1.1 sums . . 30161 345 0 5 3 4 4 8 13 19 . 289 . . 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 ALA 3 0 6 0 0.0 -0.6 . 1 2 THR 4 0 12 0 0.0 -0.6 . 1 3 LYS 7 5 13 0 0.0 -0.6 . 1 4 ALA 3 6 32 1 3.1 0.3 . 1 5 VAL 5 5 19 2 10.5 2.2 >sigma 1 6 ALA 3 9 32 1 3.1 0.3 . 1 7 VAL 5 9 9 0 0.0 -0.6 . 1 8 LEU 7 7 32 1 3.1 0.3 . 1 9 LYS 7 5 10 1 10.0 2.1 >sigma 1 10 GLY 3 5 8 0 0.0 -0.6 . 1 11 ASP 4 2 7 0 0.0 -0.6 . 1 12 GLY 3 5 9 0 0.0 -0.6 . 1 13 PRO 5 0 10 0 0.0 -0.6 . 1 14 VAL 5 6 29 0 0.0 -0.6 . 1 15 GLN 7 10 13 1 7.7 1.5 >sigma 1 16 GLY 3 6 17 1 5.9 1.0 . 1 17 ILE 6 6 18 1 5.6 0.9 . 1 18 ILE 6 9 26 1 3.8 0.5 . 1 19 ASN 6 9 16 1 6.3 1.1 >sigma 1 20 PHE 7 9 24 1 4.2 0.5 . 1 21 GLU 5 6 17 0 0.0 -0.6 . 1 22 GLN 7 5 8 0 0.0 -0.6 . 1 23 LYS 7 3 12 0 0.0 -0.6 . 1 24 GLU 5 0 9 0 0.0 -0.6 . 1 25 SER 4 0 12 0 0.0 -0.6 . 1 26 ASN 6 0 7 0 0.0 -0.6 . 1 27 GLY 3 4 4 0 0.0 -0.6 . 1 28 PRO 5 0 6 0 0.0 -0.6 . 1 29 VAL 5 3 17 0 0.0 -0.6 . 1 30 LYS 7 3 8 0 0.0 -0.6 . 1 31 VAL 5 3 22 0 0.0 -0.6 . 1 32 TRP 10 2 13 1 7.7 1.5 >sigma 1 33 GLY 3 6 20 1 5.0 0.8 . 1 34 SER 4 7 9 1 11.1 2.4 >sigma 1 35 ILE 6 5 38 1 2.6 0.1 . 1 36 LYS 7 6 18 1 5.6 0.9 . 1 37 GLY 3 9 15 0 0.0 -0.6 . 1 38 LEU 7 7 14 0 0.0 -0.6 . 1 39 THR 4 4 12 0 0.0 -0.6 . 1 40 GLU 5 7 8 0 0.0 -0.6 . 1 41 GLY 3 6 9 0 0.0 -0.6 . 1 42 LEU 7 6 10 0 0.0 -0.6 . 1 43 HIS 6 4 14 0 0.0 -0.6 . 1 44 GLY 3 7 10 0 0.0 -0.6 . 1 45 PHE 7 10 7 0 0.0 -0.6 . 1 46 HIS 6 7 6 0 0.0 -0.6 . 1 47 VAL 5 5 12 0 0.0 -0.6 . 1 48 HIS 6 9 13 1 7.7 1.5 >sigma 1 49 GLU 5 7 10 0 0.0 -0.6 . 1 50 PHE 7 7 10 0 0.0 -0.6 . 1 51 GLY 3 7 11 1 9.1 1.9 >sigma 1 52 ASP 4 9 11 1 9.1 1.9 >sigma 1 53 ASN 6 6 14 0 0.0 -0.6 . 1 54 THR 4 0 21 0 0.0 -0.6 . 1 55 ALA 3 2 15 0 0.0 -0.6 . 1 56 GLY 3 7 11 0 0.0 -0.6 . 1 57 CYS 4 6 23 0 0.0 -0.6 . 1 58 THR 4 4 8 1 12.5 2.8 >sigma 1 59 SER 4 0 16 0 0.0 -0.6 . 1 60 ALA 3 9 20 1 5.0 0.8 . 1 61 GLY 3 2 12 0 0.0 -0.6 . 1 62 PRO 5 0 6 0 0.0 -0.6 . 1 63 HIS 6 2 5 0 0.0 -0.6 . 1 64 PHE 7 0 6 0 0.0 -0.6 . 1 65 ASN 6 3 8 0 0.0 -0.6 . 1 66 PRO 5 0 9 0 0.0 -0.6 . 1 67 LEU 7 4 8 0 0.0 -0.6 . 1 68 SER 4 4 10 0 0.0 -0.6 . 1 69 ARG 7 8 7 1 14.3 3.2 >sigma 1 70 LYS 7 7 9 1 11.1 2.4 >sigma 1 71 HIS 6 4 9 0 0.0 -0.6 . 1 72 GLY 3 7 7 0 0.0 -0.6 . 1 73 GLY 3 6 8 0 0.0 -0.6 . 1 74 PRO 5 0 10 0 0.0 -0.6 . 1 75 LYS 7 1 11 0 0.0 -0.6 . 1 76 ASP 4 3 8 0 0.0 -0.6 . 1 77 GLU 5 3 9 0 0.0 -0.6 . 1 78 GLU 5 7 10 0 0.0 -0.6 . 1 79 ARG 7 8 9 0 0.0 -0.6 . 1 80 HIS 6 4 8 0 0.0 -0.6 . 1 81 VAL 5 0 9 0 0.0 -0.6 . 1 82 GLY 3 3 8 0 0.0 -0.6 . 1 83 ASP 4 5 8 0 0.0 -0.6 . 1 84 LEU 7 5 8 0 0.0 -0.6 . 1 85 GLY 3 5 7 0 0.0 -0.6 . 1 86 ASN 6 3 8 0 0.0 -0.6 . 1 87 VAL 5 3 22 0 0.0 -0.6 . 1 88 THR 4 9 12 1 8.3 1.7 >sigma 1 89 ALA 3 8 27 0 0.0 -0.6 . 1 90 ASP 4 7 11 1 9.1 1.9 >sigma 1 91 LYS 7 3 12 0 0.0 -0.6 . 1 92 ASP 4 3 11 0 0.0 -0.6 . 1 93 GLY 3 7 16 0 0.0 -0.6 . 1 94 VAL 5 8 13 1 7.7 1.5 >sigma 1 95 ALA 3 9 28 1 3.6 0.4 . 1 96 ASP 4 6 6 1 16.7 3.9 >sigma 1 97 VAL 5 7 13 1 7.7 1.5 >sigma 1 98 SER 4 4 7 0 0.0 -0.6 . 1 99 ILE 6 2 8 0 0.0 -0.6 . 1 100 GLU 5 1 7 0 0.0 -0.6 . 1 101 ASP 4 1 8 0 0.0 -0.6 . 1 102 SER 4 1 7 0 0.0 -0.6 . 1 103 VAL 5 3 10 1 10.0 2.1 >sigma 1 104 ILE 6 0 9 0 0.0 -0.6 . 1 105 SER 4 3 8 1 12.5 2.8 >sigma 1 106 LEU 7 2 6 0 0.0 -0.6 . 1 107 SER 4 0 5 0 0.0 -0.6 . 1 108 GLY 3 4 4 0 0.0 -0.6 . 1 109 ASP 4 2 6 0 0.0 -0.6 . 1 110 HIS 6 2 8 0 0.0 -0.6 . 1 111 SER 4 4 9 0 0.0 -0.6 . 1 112 ILE 6 3 15 0 0.0 -0.6 . 1 113 ILE 6 2 15 0 0.0 -0.6 . 1 114 GLY 3 6 11 0 0.0 -0.6 . 1 115 ARG 7 11 14 1 7.1 1.3 >sigma 1 116 THR 4 11 33 2 6.1 1.0 >sigma 1 117 LEU 7 12 39 2 5.1 0.8 . 1 118 VAL 5 9 16 1 6.3 1.1 >sigma 1 119 VAL 5 8 20 0 0.0 -0.6 . 1 120 HIS 6 7 17 1 5.9 1.0 . 1 121 GLU 5 4 14 0 0.0 -0.6 . 1 122 LYS 7 9 10 1 10.0 2.1 >sigma 1 123 ALA 3 5 13 0 0.0 -0.6 . 1 124 ASP 4 5 6 0 0.0 -0.6 . 1 125 ASP 4 5 11 0 0.0 -0.6 . 1 126 LEU 7 2 10 0 0.0 -0.6 . 1 127 GLY 3 5 8 0 0.0 -0.6 . 1 128 LYS 7 2 10 0 0.0 -0.6 . 1 129 GLY 3 4 16 0 0.0 -0.6 . 1 130 GLY 3 2 9 0 0.0 -0.6 . 1 131 ASN 6 4 15 1 6.7 1.2 >sigma 1 132 GLU 5 2 13 0 0.0 -0.6 . 1 133 GLU 5 1 15 0 0.0 -0.6 . 1 134 SER 4 4 21 1 4.8 0.7 . 1 135 THR 4 3 22 0 0.0 -0.6 . 1 136 LYS 7 1 17 0 0.0 -0.6 . 1 137 THR 4 2 12 0 0.0 -0.6 . 1 138 GLY 3 2 13 0 0.0 -0.6 . 1 139 ASN 6 3 7 0 0.0 -0.6 . 1 140 ALA 3 0 7 0 0.0 -0.6 . 1 141 GLY 3 4 11 0 0.0 -0.6 . 1 142 SER 4 2 9 0 0.0 -0.6 . 1 143 ARG 7 2 13 0 0.0 -0.6 . 1 144 LEU 7 10 19 0 0.0 -0.6 . 1 145 ALA 3 9 21 0 0.0 -0.6 . 1 146 CYS 4 3 14 1 7.1 1.3 >sigma 1 147 GLY 3 8 16 1 6.3 1.1 >sigma 1 148 VAL 5 5 22 0 0.0 -0.6 . 1 149 ILE 6 14 36 2 5.6 0.9 . 1 150 GLY 3 10 14 1 7.1 1.3 >sigma 1 151 ILE 6 11 22 0 0.0 -0.6 . 1 152 ALA 3 6 12 1 8.3 1.7 >sigma 1 153 GLN 7 0 2 0 0.0 -0.6 . stop_ save_
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