NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469017 | 1aa9 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1aa9 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 1 _NOE_completeness_stats.Residue_count 173 _NOE_completeness_stats.Total_atom_count 2766 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 941 _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 29.9 _NOE_completeness_stats.Constraint_unexpanded_count 2360 _NOE_completeness_stats.Constraint_count 2362 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3365 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 131 _NOE_completeness_stats.Constraint_intraresidue_count 623 _NOE_completeness_stats.Constraint_surplus_count 11 _NOE_completeness_stats.Constraint_observed_count 1597 _NOE_completeness_stats.Constraint_expected_count 3357 _NOE_completeness_stats.Constraint_matched_count 1004 _NOE_completeness_stats.Constraint_unmatched_count 593 _NOE_completeness_stats.Constraint_exp_nonobs_count 2353 _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 674 927 466 50.3 1.0 >sigma medium-range 358 710 174 24.5 -0.4 . long-range 565 1720 364 21.2 -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 2.00 223 80 0 6 0 36 7 0 6 0 . 25 35.9 35.9 shell 2.00 2.50 378 182 0 38 0 89 11 0 7 0 . 37 48.1 43.6 shell 2.50 3.00 589 223 0 11 0 114 15 0 8 0 . 75 37.9 40.8 shell 3.00 3.50 845 231 0 0 0 89 13 0 19 0 . 110 27.3 35.2 shell 3.50 4.00 1322 288 0 0 0 44 0 0 29 0 . 215 21.8 29.9 shell 4.00 4.50 2031 242 0 0 0 0 0 0 30 0 . 212 11.9 23.1 shell 4.50 5.00 2598 214 0 0 0 0 0 0 32 0 . 182 8.2 18.3 shell 5.00 5.50 2972 88 0 0 0 0 0 0 2 0 . 86 3.0 14.1 shell 5.50 6.00 3622 40 0 0 0 0 0 0 0 0 . 40 1.1 10.9 shell 6.00 6.50 4028 9 0 0 0 0 0 0 0 0 . 9 0.2 8.6 shell 6.50 7.00 4520 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9 shell 7.00 7.50 4928 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 shell 7.50 8.00 5568 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7 shell 8.00 8.50 5968 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 shell 8.50 9.00 6335 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 sums . . 45927 1597 0 55 0 372 46 0 133 0 . 991 . . 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 6 23 6 26.1 -0.5 . 1 2 THR 4 17 22 14 63.6 2.1 >sigma 1 3 GLU 5 16 30 11 36.7 0.2 . 1 4 TYR 6 43 60 32 53.3 1.4 >sigma 1 5 LYS 7 18 44 8 18.2 -1.0 >sigma 1 6 LEU 7 25 76 15 19.7 -0.9 . 1 7 VAL 5 29 79 20 25.3 -0.5 . 1 8 VAL 5 22 61 16 26.2 -0.5 . 1 9 VAL 5 17 58 13 22.4 -0.7 . 1 10 GLY 3 13 27 8 29.6 -0.2 . 1 11 ALA 3 25 29 17 58.6 1.7 >sigma 1 12 GLY 3 12 19 8 42.1 0.6 . 1 13 GLY 3 11 13 10 76.9 2.9 >sigma 1 14 VAL 5 36 66 25 37.9 0.3 . 1 15 GLY 3 16 22 10 45.5 0.8 . 1 16 LYS 7 30 68 19 27.9 -0.4 . 1 17 SER 4 17 30 12 40.0 0.5 . 1 18 ALA 3 26 30 18 60.0 1.8 >sigma 1 19 LEU 7 22 70 16 22.9 -0.7 . 1 20 THR 4 23 48 18 37.5 0.3 . 1 21 ILE 6 33 61 22 36.1 0.2 . 1 22 GLN 7 15 55 12 21.8 -0.8 . 1 23 LEU 7 28 60 17 28.3 -0.3 . 1 24 ILE 6 20 69 17 24.6 -0.6 . 1 25 GLN 7 17 33 13 39.4 0.4 . 1 26 ASN 6 12 14 8 57.1 1.6 >sigma 1 27 HIS 6 13 14 8 57.1 1.6 >sigma 1 28 PHE 7 27 40 19 47.5 1.0 . 1 29 VAL 5 15 38 9 23.7 -0.6 . 1 30 ASP 4 11 18 7 38.9 0.4 . 1 31 GLU 5 7 17 6 35.3 0.1 . 1 32 TYR 6 23 39 14 35.9 0.2 . 1 33 ASP 4 13 21 7 33.3 0.0 . 1 34 PRO 5 7 16 1 6.3 -1.8 >sigma 1 35 THR 4 8 26 5 19.2 -0.9 . 1 36 ILE 6 17 31 10 32.3 -0.1 . 1 37 GLU 5 13 21 9 42.9 0.7 . 1 38 ASP 4 9 16 6 37.5 0.3 . 1 39 SER 4 11 15 8 53.3 1.4 >sigma 1 40 TYR 6 33 53 19 35.8 0.2 . 1 41 ARG 7 20 20 9 45.0 0.8 . 1 42 LYS 7 23 27 12 44.4 0.8 . 1 43 GLN 7 20 41 12 29.3 -0.3 . 1 44 VAL 5 13 47 10 21.3 -0.8 . 1 45 VAL 5 19 25 9 36.0 0.2 . 1 46 ILE 6 32 61 19 31.1 -0.1 . 1 47 ASP 4 16 20 7 35.0 0.1 . 1 48 GLY 3 11 8 6 75.0 2.8 >sigma 1 49 GLU 5 13 26 12 46.2 0.9 . 1 50 THR 4 13 28 9 32.1 -0.1 . 1 51 CYS 4 26 32 19 59.4 1.8 >sigma 1 52 LEU 7 17 57 14 24.6 -0.6 . 1 53 LEU 7 15 76 11 14.5 -1.3 >sigma 1 54 ASP 4 21 32 12 37.5 0.3 . 1 55 ILE 6 30 82 18 22.0 -0.8 . 1 56 LEU 7 24 66 14 21.2 -0.8 . 1 57 ASP 4 17 31 12 38.7 0.4 . 1 58 THR 4 10 52 5 9.6 -1.6 >sigma 1 59 ALA 3 15 25 11 44.0 0.7 . 1 60 GLY 3 10 19 7 36.8 0.2 . 1 61 GLN 7 6 18 3 16.7 -1.1 >sigma 1 62 GLU 5 8 30 4 13.3 -1.3 >sigma 1 63 GLU 5 6 24 6 25.0 -0.6 . 1 64 TYR 6 13 39 11 28.2 -0.3 . 1 65 SER 4 13 27 6 22.2 -0.7 . 1 66 ALA 3 14 25 9 36.0 0.2 . 1 67 MET 6 12 50 10 20.0 -0.9 . 1 68 ARG 7 12 92 6 6.5 -1.8 >sigma 1 69 ASP 4 5 18 5 27.8 -0.4 . 1 70 GLN 7 10 13 7 53.8 1.4 >sigma 1 71 TYR 6 18 61 11 18.0 -1.0 >sigma 1 72 MET 6 22 62 13 21.0 -0.8 . 1 73 ARG 7 11 15 8 53.3 1.4 >sigma 1 74 THR 4 11 24 7 29.2 -0.3 . 1 75 GLY 3 21 28 9 32.1 -0.1 . 1 76 GLU 5 18 36 12 33.3 0.0 . 1 77 GLY 3 23 34 14 41.2 0.5 . 1 78 PHE 7 48 85 32 37.6 0.3 . 1 79 LEU 7 33 81 16 19.8 -0.9 . 1 80 CYS 4 17 43 9 20.9 -0.8 . 1 81 VAL 5 22 70 14 20.0 -0.9 . 1 82 PHE 7 40 93 22 23.7 -0.6 . 1 83 ALA 3 35 41 21 51.2 1.2 >sigma 1 84 ILE 6 34 65 20 30.8 -0.2 . 1 85 ASN 6 22 42 13 31.0 -0.2 . 1 86 ASN 6 26 32 11 34.4 0.1 . 1 87 THR 4 20 31 13 41.9 0.6 . 1 88 LYS 7 15 23 9 39.1 0.4 . 1 89 SER 4 22 38 12 31.6 -0.1 . 1 90 PHE 7 54 69 25 36.2 0.2 . 1 91 GLU 5 15 18 8 44.4 0.8 . 1 92 ASP 4 20 23 13 56.5 1.6 >sigma 1 93 ILE 6 26 74 15 20.3 -0.9 . 1 94 HIS 6 18 25 8 32.0 -0.1 . 1 95 GLN 7 15 24 9 37.5 0.3 . 1 96 TYR 6 37 53 18 34.0 0.1 . 1 97 ARG 7 24 66 14 21.2 -0.8 . 1 98 GLU 5 10 28 7 25.0 -0.6 . 1 99 GLN 7 14 35 5 14.3 -1.3 >sigma 1 100 ILE 6 42 72 27 37.5 0.3 . 1 101 LYS 7 6 49 5 10.2 -1.6 >sigma 1 102 ARG 7 4 32 3 9.4 -1.6 >sigma 1 103 VAL 5 12 38 8 21.1 -0.8 . 1 104 LYS 7 11 48 8 16.7 -1.1 >sigma 1 105 ASP 4 9 15 4 26.7 -0.4 . 1 106 SER 4 11 14 8 57.1 1.6 >sigma 1 107 ASP 4 8 21 7 33.3 0.0 . 1 108 ASP 4 8 9 5 55.6 1.5 >sigma 1 109 VAL 5 12 43 8 18.6 -1.0 . 1 110 PRO 5 5 42 5 11.9 -1.4 >sigma 1 111 MET 6 21 56 9 16.1 -1.2 >sigma 1 112 VAL 5 21 78 15 19.2 -0.9 . 1 113 LEU 7 30 95 16 16.8 -1.1 >sigma 1 114 VAL 5 26 72 18 25.0 -0.6 . 1 115 GLY 3 21 37 13 35.1 0.1 . 1 116 ASN 6 22 47 14 29.8 -0.2 . 1 117 LYS 7 16 32 8 25.0 -0.6 . 1 118 CYS 4 19 21 10 47.6 1.0 . 1 119 ASP 4 9 13 6 46.2 0.9 . 1 120 LEU 7 9 12 6 50.0 1.1 >sigma 1 121 ALA 3 10 15 7 46.7 0.9 . 1 122 ALA 3 10 19 7 36.8 0.2 . 1 123 ARG 7 16 33 9 27.3 -0.4 . 1 124 THR 4 18 21 12 57.1 1.6 >sigma 1 125 VAL 5 31 61 20 32.8 -0.0 . 1 126 GLU 5 13 24 6 25.0 -0.6 . 1 127 SER 4 10 14 5 35.7 0.2 . 1 128 ARG 7 8 24 6 25.0 -0.6 . 1 129 GLN 7 23 42 12 28.6 -0.3 . 1 130 ALA 3 29 35 18 51.4 1.2 >sigma 1 131 GLN 7 18 26 9 34.6 0.1 . 1 132 ASP 4 17 21 9 42.9 0.7 . 1 133 LEU 7 29 58 12 20.7 -0.8 . 1 134 ALA 3 35 40 25 62.5 2.0 >sigma 1 135 ARG 7 17 14 4 28.6 -0.3 . 1 136 SER 4 12 20 7 35.0 0.1 . 1 137 TYR 6 34 62 19 30.6 -0.2 . 1 138 GLY 3 15 13 8 61.5 1.9 >sigma 1 139 ILE 6 32 66 23 34.8 0.1 . 1 140 PRO 5 7 23 6 26.1 -0.5 . 1 141 TYR 6 50 54 31 57.4 1.6 >sigma 1 142 ILE 6 29 57 17 29.8 -0.2 . 1 143 GLU 5 21 29 11 37.9 0.3 . 1 144 THR 4 20 39 13 33.3 0.0 . 1 145 SER 4 26 29 16 55.2 1.5 >sigma 1 146 ALA 3 32 39 21 53.8 1.4 >sigma 1 147 LYS 7 19 22 14 63.6 2.1 >sigma 1 148 THR 4 11 21 6 28.6 -0.3 . 1 149 ARG 7 15 39 8 20.5 -0.9 . 1 150 GLN 7 17 18 10 55.6 1.5 >sigma 1 151 GLY 3 15 28 12 42.9 0.7 . 1 152 VAL 5 23 70 18 25.7 -0.5 . 1 153 GLU 5 20 22 12 54.5 1.4 >sigma 1 154 ASP 4 22 24 12 50.0 1.1 >sigma 1 155 ALA 3 27 48 20 41.7 0.6 . 1 156 PHE 7 49 79 30 38.0 0.3 . 1 157 TYR 6 40 46 23 50.0 1.1 >sigma 1 158 THR 4 13 37 11 29.7 -0.2 . 1 159 LEU 7 19 89 15 16.9 -1.1 >sigma 1 160 VAL 5 18 59 16 27.1 -0.4 . 1 161 ARG 7 8 38 6 15.8 -1.2 >sigma 1 162 GLU 5 12 32 8 25.0 -0.6 . 1 163 ILE 6 28 68 23 33.8 0.0 . 1 164 ARG 7 18 57 14 24.6 -0.6 . 1 165 GLN 7 7 28 4 14.3 -1.3 >sigma 1 166 HIS 6 9 36 6 16.7 -1.1 >sigma 1 167 LYS 7 4 43 4 9.3 -1.6 >sigma 1 168 LEU 7 2 44 1 2.3 -2.1 >sigma 1 169 ARG 7 2 37 2 5.4 -1.9 >sigma 1 170 LYS 7 1 28 1 3.6 -2.0 >sigma 1 171 LEU 7 0 15 0 0.0 -2.2 >sigma stop_ save_
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