NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
584753 | 2mtn | 25171 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mtn save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 164 _NOE_completeness_stats.Total_atom_count 1969 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 699 _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 4.6 _NOE_completeness_stats.Constraint_unexpanded_count 197 _NOE_completeness_stats.Constraint_count 197 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1497 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 8 _NOE_completeness_stats.Constraint_intraresidue_count 42 _NOE_completeness_stats.Constraint_surplus_count 4 _NOE_completeness_stats.Constraint_observed_count 143 _NOE_completeness_stats.Constraint_expected_count 1494 _NOE_completeness_stats.Constraint_matched_count 68 _NOE_completeness_stats.Constraint_unmatched_count 75 _NOE_completeness_stats.Constraint_exp_nonobs_count 1426 _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 80 580 60 10.3 1.0 >sigma medium-range 56 394 8 2.0 -0.3 . long-range 7 520 0 0.0 -0.7 . 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 6 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0 shell 2.00 2.50 127 8 0 1 2 5 0 0 0 0 . 0 6.3 6.0 shell 2.50 3.00 276 20 0 0 3 13 2 1 1 0 . 0 7.2 6.8 shell 3.00 3.50 403 12 0 0 0 5 4 3 0 0 . 0 3.0 4.9 shell 3.50 4.00 682 28 0 0 3 14 6 3 2 0 . 0 4.1 4.6 shell 4.00 4.50 1045 15 0 0 2 3 4 5 1 0 . 0 1.4 3.3 shell 4.50 5.00 1475 13 0 0 0 0 0 8 3 2 . 0 0.9 2.4 shell 5.00 5.50 1996 7 0 0 0 1 2 1 1 2 . 0 0.4 1.7 shell 5.50 6.00 2214 13 0 0 0 0 3 4 3 3 . 0 0.6 1.4 shell 6.00 6.50 2473 2 0 0 0 0 2 0 0 0 . 0 0.1 1.1 shell 6.50 7.00 2606 4 0 0 0 0 3 1 0 0 . 0 0.2 0.9 shell 7.00 7.50 2866 2 0 0 0 1 0 1 0 0 . 0 0.1 0.8 shell 7.50 8.00 3102 4 0 0 0 1 0 1 2 0 . 0 0.1 0.7 shell 8.00 8.50 3399 2 0 0 0 0 0 1 1 0 . 0 0.1 0.6 shell 8.50 9.00 3531 1 0 0 0 1 0 0 0 0 . 0 0.0 0.5 sums . . 26201 131 0 1 10 44 26 29 14 7 . 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 18 ILE 6 3 5 1 20.0 0.9 . 1 19 GLY 3 3 11 2 18.2 0.8 . 1 20 THR 4 2 10 2 20.0 0.9 . 1 21 ASN 6 0 10 0 0.0 -0.7 . 1 22 LEU 7 2 15 2 13.3 0.4 . 1 23 ARG 7 8 16 7 43.8 2.8 >sigma 1 24 ARG 7 10 14 7 50.0 3.3 >sigma 1 25 PHE 7 6 37 5 13.5 0.4 . 1 26 ARG 7 10 17 4 23.5 1.2 >sigma 1 27 ALA 3 5 13 3 23.1 1.2 >sigma 1 28 VAL 5 5 30 3 10.0 0.1 . 1 29 PHE 7 8 33 3 9.1 0.1 . 1 30 GLY 3 5 6 2 33.3 2.0 >sigma 1 31 GLU 5 12 8 3 37.5 2.3 >sigma 1 32 SER 4 5 9 4 44.4 2.9 >sigma 1 33 GLY 3 6 7 3 42.9 2.8 >sigma 1 34 GLY 3 6 6 2 33.3 2.0 >sigma 1 35 GLY 3 4 6 2 33.3 2.0 >sigma 1 36 GLY 3 5 6 2 33.3 2.0 >sigma 1 37 GLY 3 3 6 2 33.3 2.0 >sigma 1 38 SER 4 4 7 2 28.6 1.6 >sigma 1 39 GLY 3 1 7 1 14.3 0.5 . 1 40 GLU 5 2 8 2 25.0 1.3 >sigma 1 41 ASP 4 6 6 2 33.3 2.0 >sigma 1 42 GLU 5 4 8 1 12.5 0.3 . 1 43 GLN 7 6 11 2 18.2 0.8 . 1 44 PHE 7 13 28 2 7.1 -0.1 . 1 45 LEU 7 14 28 2 7.1 -0.1 . 1 46 GLY 3 5 15 1 6.7 -0.1 . 1 47 PHE 7 4 56 0 0.0 -0.7 . 1 48 GLY 3 1 12 0 0.0 -0.7 . 1 49 SER 4 2 7 1 14.3 0.5 . 1 50 ASP 4 1 4 1 25.0 1.3 >sigma 1 67 GLU 5 2 5 1 20.0 0.9 . 1 68 THR 4 4 9 2 22.2 1.1 >sigma 1 69 SER 4 3 9 2 22.2 1.1 >sigma 1 70 MET 6 1 31 1 3.2 -0.4 . 1 71 ASP 4 4 15 1 6.7 -0.1 . 1 72 SER 4 5 12 3 25.0 1.3 >sigma 1 73 ARG 7 6 22 2 9.1 0.1 . 1 74 LEU 7 10 55 5 9.1 0.1 . 1 75 GLN 7 9 15 4 26.7 1.5 >sigma 1 76 ARG 7 10 19 7 36.8 2.3 >sigma 1 77 ILE 6 5 61 4 6.6 -0.1 . 1 78 HIS 6 12 33 5 15.2 0.6 . 1 79 ALA 3 5 17 3 17.6 0.7 . 1 80 GLU 5 8 23 2 8.7 0.0 . 1 81 ILE 6 2 53 2 3.8 -0.4 . 1 82 LYS 7 9 40 2 5.0 -0.3 . 1 83 ASN 6 5 19 4 21.1 1.0 >sigma 1 84 SER 4 4 23 3 13.0 0.4 . 1 85 LEU 7 1 60 1 1.7 -0.5 . 1 86 LYS 7 2 26 1 3.8 -0.3 . 1 87 ILE 6 3 28 2 7.1 -0.1 . 1 88 ASP 4 1 14 1 7.1 -0.1 . 1 89 ASN 6 1 6 0 0.0 -0.7 . 1 90 LEU 7 1 25 0 0.0 -0.7 . 1 91 ASP 4 1 17 1 5.9 -0.2 . 1 92 VAL 5 1 29 1 3.4 -0.4 . 1 93 ASN 6 0 17 0 0.0 -0.7 . 1 94 ARG 7 0 24 0 0.0 -0.7 . 1 95 CYS 4 0 30 0 0.0 -0.7 . 1 96 ILE 6 0 46 0 0.0 -0.7 . 1 97 GLU 5 0 12 0 0.0 -0.7 . 1 98 ALA 3 0 32 0 0.0 -0.7 . 1 99 LEU 7 0 58 0 0.0 -0.7 . 1 100 ASP 4 0 15 0 0.0 -0.7 . 1 101 GLU 5 0 29 0 0.0 -0.7 . 1 102 LEU 7 0 59 0 0.0 -0.7 . 1 103 ALA 3 0 20 0 0.0 -0.7 . 1 104 SER 4 0 12 0 0.0 -0.7 . 1 105 LEU 7 0 40 0 0.0 -0.7 . 1 106 GLN 7 0 9 0 0.0 -0.7 . 1 107 VAL 5 0 38 0 0.0 -0.7 . 1 108 THR 4 0 27 0 0.0 -0.7 . 1 109 MET 6 0 36 0 0.0 -0.7 . 1 110 GLN 7 0 17 0 0.0 -0.7 . 1 111 GLN 7 0 33 0 0.0 -0.7 . 1 112 ALA 3 0 34 0 0.0 -0.7 . 1 113 GLN 7 0 20 0 0.0 -0.7 . 1 114 LYS 7 0 14 0 0.0 -0.7 . 1 115 HIS 6 0 25 0 0.0 -0.7 . 1 116 THR 4 0 28 0 0.0 -0.7 . 1 117 GLU 5 0 12 0 0.0 -0.7 . 1 118 MET 6 0 42 0 0.0 -0.7 . 1 119 ILE 6 0 56 0 0.0 -0.7 . 1 120 THR 4 0 19 0 0.0 -0.7 . 1 121 THR 4 0 32 0 0.0 -0.7 . 1 122 LEU 7 0 46 0 0.0 -0.7 . 1 123 LYS 7 0 21 0 0.0 -0.7 . 1 124 LYS 7 0 24 0 0.0 -0.7 . 1 125 ILE 6 0 52 0 0.0 -0.7 . 1 126 ARG 7 0 24 0 0.0 -0.7 . 1 127 ARG 7 0 12 0 0.0 -0.7 . 1 128 PHE 7 0 64 0 0.0 -0.7 . 1 129 LYS 7 0 15 0 0.0 -0.7 . 1 130 VAL 5 0 42 0 0.0 -0.7 . 1 131 SER 4 0 26 0 0.0 -0.7 . 1 132 GLN 7 0 12 0 0.0 -0.7 . 1 133 VAL 5 0 32 0 0.0 -0.7 . 1 134 ILE 6 0 68 0 0.0 -0.7 . 1 135 MET 6 0 19 0 0.0 -0.7 . 1 136 GLU 5 0 17 0 0.0 -0.7 . 1 137 LYS 7 0 35 0 0.0 -0.7 . 1 138 SER 4 0 29 0 0.0 -0.7 . 1 139 THR 4 0 19 0 0.0 -0.7 . 1 140 MET 6 0 30 0 0.0 -0.7 . 1 141 LEU 7 0 53 0 0.0 -0.7 . 1 142 TYR 6 0 34 0 0.0 -0.7 . 1 143 ASN 6 0 16 0 0.0 -0.7 . 1 144 LYS 7 0 27 0 0.0 -0.7 . 1 145 PHE 7 0 67 0 0.0 -0.7 . 1 146 LYS 7 0 25 0 0.0 -0.7 . 1 147 ASN 6 0 17 0 0.0 -0.7 . 1 148 MET 6 0 43 0 0.0 -0.7 . 1 149 PHE 7 0 53 0 0.0 -0.7 . 1 150 LEU 7 0 23 0 0.0 -0.7 . 1 151 VAL 5 0 20 0 0.0 -0.7 . 1 152 GLY 3 0 12 0 0.0 -0.7 . 1 153 GLU 5 0 9 0 0.0 -0.7 . 1 154 GLY 3 0 7 0 0.0 -0.7 . 1 155 ASP 4 0 7 0 0.0 -0.7 . 1 156 SER 4 0 8 0 0.0 -0.7 . 1 157 VAL 5 0 10 0 0.0 -0.7 . 1 158 ILE 6 0 6 0 0.0 -0.7 . stop_ save_
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