NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
407621 | 1ycm | 6444 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1ycm save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 165 _NOE_completeness_stats.Total_atom_count 2467 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 843 _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 33.6 _NOE_completeness_stats.Constraint_unexpanded_count 2178 _NOE_completeness_stats.Constraint_count 2178 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1869 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 142 _NOE_completeness_stats.Constraint_intraresidue_count 324 _NOE_completeness_stats.Constraint_surplus_count 25 _NOE_completeness_stats.Constraint_observed_count 1687 _NOE_completeness_stats.Constraint_expected_count 1861 _NOE_completeness_stats.Constraint_matched_count 625 _NOE_completeness_stats.Constraint_unmatched_count 1062 _NOE_completeness_stats.Constraint_exp_nonobs_count 1236 _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 715 644 342 53.1 1.0 . medium-range 451 389 118 30.3 -0.2 . long-range 521 828 165 19.9 -0.8 . 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 2.50 177 108 0 2 32 27 10 8 6 2 . 21 61.0 59.7 shell 2.50 3.00 360 168 0 0 13 42 31 12 8 11 . 51 46.7 51.0 shell 3.00 3.50 471 136 0 0 3 14 9 27 17 11 . 55 28.9 40.7 shell 3.50 4.00 849 213 0 0 0 11 26 29 21 24 . 102 25.1 33.6 shell 4.00 4.50 1273 278 0 0 0 0 19 44 58 30 . 127 21.8 28.8 shell 4.50 5.00 1938 259 0 0 0 0 2 39 41 28 . 149 13.4 22.9 shell 5.00 5.50 2345 199 0 0 0 0 0 6 30 30 . 133 8.5 18.3 shell 5.50 6.00 2746 140 0 0 0 0 0 0 5 17 . 118 5.1 14.8 shell 6.00 6.50 3019 90 0 0 0 0 0 1 1 5 . 83 3.0 12.1 shell 6.50 7.00 3345 63 0 0 0 0 0 0 0 3 . 60 1.9 10.0 shell 7.00 7.50 3706 21 0 0 0 0 0 0 0 0 . 21 0.6 8.3 shell 7.50 8.00 4176 10 0 0 0 0 0 0 0 0 . 10 0.2 6.9 shell 8.00 8.50 4565 1 0 0 0 0 0 0 0 0 . 1 0.0 5.8 shell 8.50 9.00 4901 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0 sums . . 33875 1686 0 2 48 94 97 166 187 161 . 931 . . 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 0 4 0 0.0 -1.8 >sigma 1 2 GLY 3 0 7 0 0.0 -1.8 >sigma 1 3 PRO 5 0 7 0 0.0 -1.8 >sigma 1 4 VAL 5 1 7 0 0.0 -1.8 >sigma 1 5 TRP 10 2 10 0 0.0 -1.8 >sigma 1 6 ARG 7 2 8 0 0.0 -1.8 >sigma 1 7 LYS 7 5 21 1 4.8 -1.6 >sigma 1 8 HIS 6 7 15 2 13.3 -1.1 >sigma 1 9 TYR 6 18 14 5 35.7 0.1 . 1 10 ILE 6 48 31 11 35.5 0.1 . 1 11 THR 4 42 25 15 60.0 1.4 >sigma 1 12 TYR 6 39 49 16 32.7 -0.1 . 1 13 ARG 7 46 32 16 50.0 0.8 . 1 14 ILE 6 63 50 19 38.0 0.2 . 1 15 ASN 6 35 27 12 44.4 0.5 . 1 16 ASN 6 26 11 6 54.5 1.1 >sigma 1 17 TYR 6 18 35 6 17.1 -0.9 . 1 18 THR 4 7 20 2 10.0 -1.3 >sigma 1 19 PRO 5 7 9 4 44.4 0.5 . 1 20 ASP 4 13 21 5 23.8 -0.6 . 1 21 MET 6 18 36 8 22.2 -0.6 . 1 22 ASN 6 21 15 8 53.3 1.0 >sigma 1 23 ARG 7 27 34 11 32.4 -0.1 . 1 24 GLU 5 20 13 8 61.5 1.4 >sigma 1 25 ASP 4 23 24 10 41.7 0.4 . 1 26 VAL 5 24 43 9 20.9 -0.7 . 1 27 ASP 4 25 25 12 48.0 0.7 . 1 28 TYR 6 28 27 10 37.0 0.1 . 1 29 ALA 3 36 34 14 41.2 0.4 . 1 30 ILE 6 46 52 17 32.7 -0.1 . 1 31 ARG 7 26 29 9 31.0 -0.2 . 1 32 LYS 7 42 37 14 37.8 0.2 . 1 33 ALA 3 43 36 21 58.3 1.3 >sigma 1 34 PHE 7 24 43 10 23.3 -0.6 . 1 35 GLN 7 44 27 11 40.7 0.3 . 1 36 VAL 5 43 42 18 42.9 0.4 . 1 37 TRP 10 46 79 18 22.8 -0.6 . 1 38 SER 4 25 24 7 29.2 -0.3 . 1 39 ASN 6 27 25 10 40.0 0.3 . 1 40 VAL 5 38 40 13 32.5 -0.1 . 1 41 THR 4 35 39 12 30.8 -0.2 . 1 42 PRO 5 3 10 2 20.0 -0.8 . 1 43 LEU 7 10 35 3 8.6 -1.4 >sigma 1 44 LYS 7 13 9 2 22.2 -0.6 . 1 45 PHE 7 15 30 6 20.0 -0.8 . 1 46 SER 4 32 14 9 64.3 1.6 >sigma 1 47 LYS 7 36 41 8 19.5 -0.8 . 1 48 ILE 6 53 33 18 54.5 1.1 >sigma 1 49 ASN 6 15 18 3 16.7 -0.9 . 1 50 THR 4 21 9 5 55.6 1.1 >sigma 1 51 GLY 3 16 7 6 85.7 2.7 >sigma 1 52 MET 6 7 8 5 62.5 1.5 >sigma 1 53 ALA 3 29 25 15 60.0 1.4 >sigma 1 54 ASP 4 21 17 9 52.9 1.0 . 1 55 ILE 6 54 43 16 37.2 0.1 . 1 56 LEU 7 47 30 12 40.0 0.3 . 1 57 VAL 5 46 49 18 36.7 0.1 . 1 58 VAL 5 31 31 13 41.9 0.4 . 1 59 PHE 7 23 24 9 37.5 0.2 . 1 60 ALA 3 21 15 6 40.0 0.3 . 1 61 ARG 7 11 22 5 22.7 -0.6 . 1 62 GLY 3 18 13 5 38.5 0.2 . 1 63 ALA 3 5 6 4 66.7 1.7 >sigma 1 64 HIS 6 3 12 2 16.7 -0.9 . 1 65 GLY 3 0 6 0 0.0 -1.8 >sigma 1 66 ASP 4 0 11 0 0.0 -1.8 >sigma 1 67 ASP 4 5 7 2 28.6 -0.3 . 1 68 HIS 6 6 9 3 33.3 -0.1 . 1 69 ALA 3 7 15 4 26.7 -0.4 . 1 70 PHE 7 14 21 7 33.3 -0.1 . 1 71 ASP 4 13 7 6 85.7 2.7 >sigma 1 72 GLY 3 13 6 5 83.3 2.6 >sigma 1 73 LYS 7 19 9 4 44.4 0.5 . 1 74 GLY 3 11 7 5 71.4 2.0 >sigma 1 75 GLY 3 13 4 3 75.0 2.2 >sigma 1 76 ILE 6 30 11 7 63.6 1.5 >sigma 1 77 LEU 7 33 32 10 31.3 -0.2 . 1 78 ALA 3 21 23 9 39.1 0.3 . 1 79 HIS 6 20 17 4 23.5 -0.6 . 1 80 ALA 3 12 25 5 20.0 -0.8 . 1 81 PHE 7 4 18 0 0.0 -1.8 >sigma 1 82 GLY 3 9 16 3 18.8 -0.8 . 1 83 PRO 5 9 7 3 42.9 0.4 . 1 84 GLY 3 11 6 3 50.0 0.8 . 1 85 SER 4 3 5 1 20.0 -0.8 . 1 86 GLY 3 5 5 0 0.0 -1.8 >sigma 1 87 ILE 6 20 19 9 47.4 0.7 . 1 88 GLY 3 15 13 9 69.2 1.8 >sigma 1 89 GLY 3 6 14 3 21.4 -0.7 . 1 90 ASP 4 30 22 12 54.5 1.1 >sigma 1 91 ALA 3 23 31 8 25.8 -0.5 . 1 92 HIS 6 25 25 10 40.0 0.3 . 1 93 PHE 7 26 41 10 24.4 -0.5 . 1 94 ASP 4 10 21 3 14.3 -1.1 >sigma 1 95 GLU 5 5 25 2 8.0 -1.4 >sigma 1 96 ASP 4 5 24 2 8.3 -1.4 >sigma 1 97 GLU 5 8 21 3 14.3 -1.1 >sigma 1 98 PHE 7 18 14 4 28.6 -0.3 . 1 99 TRP 10 32 55 12 21.8 -0.7 . 1 100 THR 4 11 22 5 22.7 -0.6 . 1 101 THR 4 12 14 5 35.7 0.1 . 1 102 HIS 6 12 15 6 40.0 0.3 . 1 103 SER 4 8 9 2 22.2 -0.6 . 1 104 GLY 3 9 8 3 37.5 0.2 . 1 105 GLY 3 12 7 4 57.1 1.2 >sigma 1 106 THR 4 25 27 9 33.3 -0.1 . 1 107 ASN 6 34 27 7 25.9 -0.5 . 1 108 LEU 7 42 45 14 31.1 -0.2 . 1 109 PHE 7 35 60 20 33.3 -0.1 . 1 110 LEU 7 52 51 15 29.4 -0.3 . 1 111 THR 4 32 34 12 35.3 0.0 . 1 112 ALA 3 32 38 14 36.8 0.1 . 1 113 VAL 5 48 46 25 54.3 1.1 >sigma 1 114 HIS 6 33 28 12 42.9 0.4 . 1 115 GLU 5 20 33 8 24.2 -0.5 . 1 116 ILE 6 66 56 22 39.3 0.3 . 1 117 GLY 3 28 27 15 55.6 1.1 >sigma 1 118 HIS 6 27 28 13 46.4 0.6 . 1 119 SER 4 22 22 7 31.8 -0.1 . 1 120 LEU 7 23 32 11 34.4 -0.0 . 1 121 GLY 3 13 16 7 43.8 0.5 . 1 122 LEU 7 13 24 3 12.5 -1.2 >sigma 1 123 GLY 3 2 7 2 28.6 -0.3 . 1 124 HIS 6 5 19 2 10.5 -1.3 >sigma 1 125 SER 4 17 21 9 42.9 0.4 . 1 126 SER 4 10 8 4 50.0 0.8 . 1 127 ASP 4 18 18 6 33.3 -0.1 . 1 128 PRO 5 13 18 4 22.2 -0.6 . 1 129 LYS 7 24 19 7 36.8 0.1 . 1 130 ALA 3 34 33 15 45.5 0.6 . 1 131 VAL 5 39 37 13 35.1 0.0 . 1 132 MET 6 23 43 16 37.2 0.1 . 1 133 PHE 7 21 39 8 20.5 -0.7 . 1 134 PRO 5 2 18 1 5.6 -1.5 >sigma 1 135 THR 4 9 12 5 41.7 0.4 . 1 136 TYR 6 18 22 5 22.7 -0.6 . 1 137 LYS 7 13 20 4 20.0 -0.8 . 1 138 TYR 6 17 15 6 40.0 0.3 . 1 139 VAL 5 25 28 9 32.1 -0.1 . 1 140 ASP 4 23 14 8 57.1 1.2 >sigma 1 141 ILE 6 40 24 15 62.5 1.5 >sigma 1 142 ASN 6 23 13 9 69.2 1.8 >sigma 1 143 THR 4 20 17 6 35.3 0.0 . 1 144 PHE 7 28 20 8 40.0 0.3 . 1 145 ARG 7 18 19 6 31.6 -0.2 . 1 146 LEU 7 38 60 14 23.3 -0.6 . 1 147 SER 4 35 29 13 44.8 0.6 . 1 148 ALA 3 23 14 11 78.6 2.3 >sigma 1 149 ASP 4 17 20 9 45.0 0.6 . 1 150 ASP 4 23 32 11 34.4 -0.0 . 1 151 ILE 6 39 45 18 40.0 0.3 . 1 152 ARG 7 21 19 12 63.2 1.5 >sigma 1 153 GLY 3 10 13 5 38.5 0.2 . 1 154 ILE 6 30 51 12 23.5 -0.6 . 1 155 GLN 7 19 21 7 33.3 -0.1 . 1 156 SER 4 6 11 4 36.4 0.1 . 1 157 LEU 7 10 20 4 20.0 -0.8 . 1 158 TYR 6 1 9 1 11.1 -1.2 >sigma 1 159 GLY 3 0 5 0 0.0 -1.8 >sigma stop_ save_
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