NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
381199 | 1itf | 4081 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1itf save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 24 _NOE_completeness_stats.Residue_count 165 _NOE_completeness_stats.Total_atom_count 2698 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 952 _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 41.0 _NOE_completeness_stats.Constraint_unexpanded_count 1674 _NOE_completeness_stats.Constraint_count 1675 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2550 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 138 _NOE_completeness_stats.Constraint_intraresidue_count 202 _NOE_completeness_stats.Constraint_surplus_count 15 _NOE_completeness_stats.Constraint_observed_count 1320 _NOE_completeness_stats.Constraint_expected_count 2535 _NOE_completeness_stats.Constraint_matched_count 1039 _NOE_completeness_stats.Constraint_unmatched_count 281 _NOE_completeness_stats.Constraint_exp_nonobs_count 1496 _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 453 760 386 50.8 1.0 >sigma medium-range 375 726 274 37.7 -0.4 . long-range 492 1049 379 36.1 -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 47 35 0 2 1 2 10 11 3 2 . 4 74.5 74.5 shell 2.00 2.50 241 174 4 17 26 27 29 33 22 7 . 9 72.2 72.6 shell 2.50 3.00 498 310 0 41 115 26 40 31 25 14 . 18 62.2 66.0 shell 3.00 3.50 688 256 0 0 66 42 30 35 26 25 . 32 37.2 52.6 shell 3.50 4.00 1061 264 0 0 8 79 22 29 33 36 . 57 24.9 41.0 shell 4.00 4.50 1643 170 0 0 0 0 17 31 25 36 . 61 10.3 28.9 shell 4.50 5.00 2332 71 0 0 0 0 0 11 8 8 . 44 3.0 19.7 shell 5.00 5.50 2893 29 0 0 0 0 0 0 5 2 . 22 1.0 13.9 shell 5.50 6.00 3415 7 0 0 0 0 0 0 0 2 . 5 0.2 10.3 shell 6.00 6.50 3828 3 0 0 0 0 0 0 0 0 . 3 0.1 7.9 shell 6.50 7.00 4134 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 shell 7.00 7.50 4546 1 0 0 0 0 0 0 0 0 . 1 0.0 5.2 shell 7.50 8.00 5151 0 0 0 0 0 0 0 0 0 . 0 0.0 4.3 shell 8.00 8.50 5343 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7 shell 8.50 9.00 5748 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2 sums . . 41568 1320 4 60 216 176 148 181 147 132 . 256 . . 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 CYS 4 11 17 10 58.8 0.9 . 1 2 ASP 4 6 8 5 62.5 1.1 >sigma 1 3 LEU 7 12 19 7 36.8 -0.4 . 1 4 PRO 5 8 15 6 40.0 -0.2 . 1 5 GLN 7 6 6 3 50.0 0.4 . 1 6 THR 4 9 9 4 44.4 0.1 . 1 7 HIS 6 6 7 4 57.1 0.8 . 1 8 SER 4 5 6 5 83.3 2.4 >sigma 1 9 LEU 7 5 7 4 57.1 0.8 . 1 10 GLY 3 2 12 1 8.3 -2.1 >sigma 1 11 SER 4 11 23 9 39.1 -0.3 . 1 12 ARG 7 5 14 5 35.7 -0.5 . 1 13 ARG 7 4 23 4 17.4 -1.6 >sigma 1 14 THR 4 23 50 22 44.0 0.0 . 1 15 LEU 7 23 57 22 38.6 -0.3 . 1 16 MET 6 9 28 9 32.1 -0.7 . 1 17 LEU 7 17 56 14 25.0 -1.1 >sigma 1 18 LEU 7 42 70 31 44.3 0.0 . 1 19 ALA 3 12 20 10 50.0 0.4 . 1 20 GLN 7 9 27 7 25.9 -1.1 >sigma 1 21 MET 6 24 56 18 32.1 -0.7 . 1 22 ARG 7 7 33 6 18.2 -1.5 >sigma 1 23 LYS 7 12 28 10 35.7 -0.5 . 1 24 ILE 6 19 39 13 33.3 -0.6 . 1 25 SER 4 16 21 12 57.1 0.8 . 1 26 LEU 7 23 38 15 39.5 -0.2 . 1 27 PHE 7 23 26 14 53.8 0.6 . 1 28 SER 4 10 16 5 31.3 -0.7 . 1 29 CYS 4 11 26 6 23.1 -1.2 >sigma 1 30 LEU 7 18 24 10 41.7 -0.1 . 1 31 LYS 7 11 11 8 72.7 1.8 >sigma 1 32 ASP 4 14 25 11 44.0 0.0 . 1 33 ARG 7 11 31 10 32.3 -0.7 . 1 34 HIS 6 5 10 4 40.0 -0.2 . 1 35 ASP 4 5 3 2 66.7 1.4 >sigma 1 36 PHE 7 28 53 17 32.1 -0.7 . 1 37 GLY 3 4 10 3 30.0 -0.8 . 1 38 PHE 7 30 71 26 36.6 -0.4 . 1 39 PRO 5 6 31 6 19.4 -1.5 >sigma 1 40 GLN 7 17 37 13 35.1 -0.5 . 1 41 GLU 5 5 10 5 50.0 0.4 . 1 42 GLU 5 8 27 7 25.9 -1.1 >sigma 1 43 PHE 7 38 63 25 39.7 -0.2 . 1 44 GLY 3 10 13 9 69.2 1.6 >sigma 1 45 ASN 6 10 8 7 87.5 2.7 >sigma 1 46 GLN 7 6 7 4 57.1 0.8 . 1 47 PHE 7 21 48 12 25.0 -1.1 >sigma 1 48 GLN 7 3 16 2 12.5 -1.9 >sigma 1 49 LYS 7 3 8 3 37.5 -0.4 . 1 50 ALA 3 12 20 12 60.0 1.0 . 1 51 GLU 5 8 22 7 31.8 -0.7 . 1 52 THR 4 16 43 13 30.2 -0.8 . 1 53 ILE 6 28 51 24 47.1 0.2 . 1 54 PRO 5 19 31 16 51.6 0.5 . 1 55 VAL 5 34 59 27 45.8 0.1 . 1 56 LEU 7 24 62 21 33.9 -0.6 . 1 57 HIS 6 25 47 21 44.7 0.1 . 1 58 GLU 5 4 25 4 16.0 -1.7 >sigma 1 59 MET 6 28 55 21 38.2 -0.3 . 1 60 ILE 6 35 80 27 33.8 -0.6 . 1 61 GLN 7 11 33 9 27.3 -1.0 . 1 62 GLN 7 8 28 7 25.0 -1.1 >sigma 1 63 ILE 6 31 75 28 37.3 -0.4 . 1 64 PHE 7 39 61 29 47.5 0.2 . 1 65 ASN 6 11 18 10 55.6 0.7 . 1 66 LEU 7 31 65 28 43.1 -0.0 . 1 67 PHE 7 43 77 32 41.6 -0.1 . 1 68 SER 4 16 19 10 52.6 0.6 . 1 69 THR 4 15 19 11 57.9 0.9 . 1 70 LYS 7 7 12 5 41.7 -0.1 . 1 71 ASP 4 14 26 11 42.3 -0.1 . 1 72 SER 4 17 28 13 46.4 0.2 . 1 73 SER 4 15 19 9 47.4 0.2 . 1 74 ALA 3 14 13 9 69.2 1.6 >sigma 1 75 ALA 3 23 19 16 84.2 2.5 >sigma 1 76 TRP 10 60 79 41 51.9 0.5 . 1 77 ASP 4 18 26 12 46.2 0.2 . 1 78 GLU 5 11 12 7 58.3 0.9 . 1 79 THR 4 8 23 8 34.8 -0.5 . 1 80 LEU 7 24 46 18 39.1 -0.3 . 1 81 LEU 7 40 59 35 59.3 1.0 . 1 82 ASP 4 15 21 14 66.7 1.4 >sigma 1 83 LYS 7 8 20 8 40.0 -0.2 . 1 84 PHE 7 51 80 43 53.8 0.6 . 1 85 TYR 6 25 42 20 47.6 0.2 . 1 86 THR 4 9 18 9 50.0 0.4 . 1 87 GLU 5 11 31 11 35.5 -0.5 . 1 88 LEU 7 41 71 34 47.9 0.3 . 1 89 TYR 6 13 28 10 35.7 -0.5 . 1 90 GLN 7 10 20 9 45.0 0.1 . 1 91 GLN 7 7 33 6 18.2 -1.5 >sigma 1 92 LEU 7 37 65 27 41.5 -0.1 . 1 93 ASN 6 9 15 8 53.3 0.6 . 1 94 ASP 4 10 14 9 64.3 1.3 >sigma 1 95 LEU 7 24 63 19 30.2 -0.8 . 1 96 GLU 5 13 28 12 42.9 -0.0 . 1 97 ALA 3 14 17 11 64.7 1.3 >sigma 1 98 CYS 4 24 28 17 60.7 1.0 >sigma 1 99 VAL 5 19 29 14 48.3 0.3 . 1 100 ILE 6 16 28 12 42.9 -0.0 . 1 101 GLN 7 17 25 13 52.0 0.5 . 1 102 GLY 3 6 8 6 75.0 1.9 >sigma 1 103 VAL 5 17 31 14 45.2 0.1 . 1 104 GLY 3 6 10 6 60.0 1.0 . 1 105 VAL 5 9 13 7 53.8 0.6 . 1 106 THR 4 8 8 6 75.0 1.9 >sigma 1 107 GLU 5 5 7 5 71.4 1.7 >sigma 1 108 THR 4 4 8 2 25.0 -1.1 >sigma 1 109 PRO 5 3 11 3 27.3 -1.0 . 1 110 LEU 7 6 8 5 62.5 1.1 >sigma 1 111 MET 6 8 19 5 26.3 -1.0 >sigma 1 112 LYS 7 2 12 2 16.7 -1.6 >sigma 1 113 GLU 5 13 23 12 52.2 0.5 . 1 114 ASP 4 10 17 9 52.9 0.6 . 1 115 SER 4 11 27 7 25.9 -1.1 >sigma 1 116 ILE 6 23 49 19 38.8 -0.3 . 1 117 LEU 7 13 31 11 35.5 -0.5 . 1 118 ALA 3 12 24 11 45.8 0.1 . 1 119 VAL 5 28 54 22 40.7 -0.2 . 1 120 ARG 7 9 28 7 25.0 -1.1 >sigma 1 121 LYS 7 8 16 8 50.0 0.4 . 1 122 TYR 6 14 59 13 22.0 -1.3 >sigma 1 123 PHE 7 31 67 24 35.8 -0.5 . 1 124 GLN 7 11 17 10 58.8 0.9 . 1 125 ARG 7 14 26 13 50.0 0.4 . 1 126 ILE 6 49 66 36 54.5 0.7 . 1 127 THR 4 18 26 14 53.8 0.6 . 1 128 LEU 7 20 18 12 66.7 1.4 >sigma 1 129 TYR 6 18 51 15 29.4 -0.9 . 1 130 LEU 7 41 65 32 49.2 0.3 . 1 131 LYS 7 18 24 14 58.3 0.9 . 1 132 GLU 5 13 21 10 47.6 0.2 . 1 133 LYS 7 15 44 12 27.3 -1.0 . 1 134 LYS 7 13 11 8 72.7 1.8 >sigma 1 135 TYR 6 19 41 13 31.7 -0.7 . 1 136 SER 4 9 19 7 36.8 -0.4 . 1 137 PRO 5 7 16 7 43.8 0.0 . 1 138 CYS 4 12 27 8 29.6 -0.8 . 1 139 ALA 3 24 36 18 50.0 0.4 . 1 140 TRP 10 57 74 45 60.8 1.0 >sigma 1 141 GLU 5 6 42 6 14.3 -1.8 >sigma 1 142 VAL 5 30 49 23 46.9 0.2 . 1 143 VAL 5 42 65 34 52.3 0.5 . 1 144 ARG 7 17 59 15 25.4 -1.1 >sigma 1 145 ALA 3 13 24 11 45.8 0.1 . 1 146 GLU 5 10 35 10 28.6 -0.9 . 1 147 ILE 6 31 66 27 40.9 -0.2 . 1 148 MET 6 29 49 22 44.9 0.1 . 1 149 ARG 7 11 25 10 40.0 -0.2 . 1 150 SER 4 13 33 11 33.3 -0.6 . 1 151 PHE 7 49 69 38 55.1 0.7 . 1 152 SER 4 6 24 6 25.0 -1.1 >sigma 1 153 LEU 7 23 53 19 35.8 -0.5 . 1 154 SER 4 17 34 15 44.1 0.0 . 1 155 THR 4 10 31 9 29.0 -0.9 . 1 156 ASN 6 5 16 4 25.0 -1.1 >sigma 1 157 LEU 7 16 39 8 20.5 -1.4 >sigma 1 158 GLN 7 2 10 2 20.0 -1.4 >sigma 1 159 GLU 5 5 10 4 40.0 -0.2 . 1 160 SER 4 7 6 5 83.3 2.4 >sigma 1 161 LEU 7 1 6 1 16.7 -1.6 >sigma 1 162 ARG 7 1 9 1 11.1 -2.0 >sigma 1 163 SER 4 2 7 2 28.6 -0.9 . 1 164 LYS 7 3 4 3 75.0 1.9 >sigma 1 165 GLU 5 2 2 2 100.0 3.4 >sigma stop_ save_
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