NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
444701 | 2ki8 | 16267 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ki8 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 146 _NOE_completeness_stats.Total_atom_count 2242 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 779 _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 54.6 _NOE_completeness_stats.Constraint_unexpanded_count 2701 _NOE_completeness_stats.Constraint_count 2701 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2120 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 119 _NOE_completeness_stats.Constraint_intraresidue_count 567 _NOE_completeness_stats.Constraint_surplus_count 210 _NOE_completeness_stats.Constraint_observed_count 1805 _NOE_completeness_stats.Constraint_expected_count 1936 _NOE_completeness_stats.Constraint_matched_count 1058 _NOE_completeness_stats.Constraint_unmatched_count 747 _NOE_completeness_stats.Constraint_exp_nonobs_count 878 _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 586 596 335 56.2 1.0 . medium-range 329 293 160 54.6 -0.2 . long-range 890 1047 563 53.8 -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 31 26 0 1 10 9 5 1 0 0 . 0 83.9 83.9 shell 2.00 2.50 237 182 0 4 80 66 18 12 2 0 . 0 76.8 77.6 shell 2.50 3.00 388 259 0 1 33 114 78 29 4 0 . 0 66.8 71.2 shell 3.00 3.50 481 259 0 0 3 52 115 70 14 4 . 1 53.8 63.9 shell 3.50 4.00 799 332 0 0 0 36 122 121 42 9 . 2 41.6 54.6 shell 4.00 4.50 1254 369 0 0 0 6 65 148 116 30 . 4 29.4 44.7 shell 4.50 5.00 1743 240 0 0 0 0 5 60 107 54 . 14 13.8 33.8 shell 5.00 5.50 2087 102 0 0 0 0 0 4 28 51 . 19 4.9 25.2 shell 5.50 6.00 2297 32 0 0 0 0 0 0 0 16 . 16 1.4 19.3 shell 6.00 6.50 2577 4 0 0 0 0 0 0 0 2 . 2 0.2 15.2 shell 6.50 7.00 3003 0 0 0 0 0 0 0 0 0 . 0 0.0 12.1 shell 7.00 7.50 3269 0 0 0 0 0 0 0 0 0 . 0 0.0 9.9 shell 7.50 8.00 3448 0 0 0 0 0 0 0 0 0 . 0 0.0 8.4 shell 8.00 8.50 3690 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1 shell 8.50 9.00 4051 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1 sums . . 29355 1805 0 6 126 283 408 445 313 166 . 58 . . 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 3 0 0.0 -2.1 >sigma 1 2 GLY 3 0 5 0 0.0 -2.1 >sigma 1 3 SER 4 0 5 0 0.0 -2.1 >sigma 1 4 SER 4 0 6 0 0.0 -2.1 >sigma 1 5 HIS 6 0 6 0 0.0 -2.1 >sigma 1 6 HIS 6 0 6 0 0.0 -2.1 >sigma 1 7 HIS 6 0 6 0 0.0 -2.1 >sigma 1 8 HIS 6 0 6 0 0.0 -2.1 >sigma 1 9 HIS 6 0 7 0 0.0 -2.1 >sigma 1 10 HIS 6 0 7 0 0.0 -2.1 >sigma 1 11 SER 4 0 6 0 0.0 -2.1 >sigma 1 12 SER 4 0 6 0 0.0 -2.1 >sigma 1 13 GLY 3 0 6 0 0.0 -2.1 >sigma 1 14 ARG 7 0 7 0 0.0 -2.1 >sigma 1 15 GLU 5 0 8 0 0.0 -2.1 >sigma 1 16 ASN 6 3 6 2 33.3 -0.7 . 1 17 LEU 7 14 7 7 100.0 2.2 >sigma 1 18 TYR 6 15 8 8 100.0 2.2 >sigma 1 19 PHE 7 5 7 4 57.1 0.3 . 1 20 GLN 7 6 8 4 50.0 0.0 . 1 21 GLY 3 5 6 3 50.0 0.0 . 1 22 HIS 6 6 10 4 40.0 -0.4 . 1 23 MET 6 29 29 14 48.3 -0.1 . 1 24 LEU 7 43 45 24 53.3 0.2 . 1 25 GLU 5 23 18 11 61.1 0.5 . 1 26 VAL 5 57 57 36 63.2 0.6 . 1 27 GLU 5 35 38 19 50.0 0.0 . 1 28 VAL 5 49 50 23 46.0 -0.2 . 1 29 ILE 6 59 46 29 63.0 0.6 . 1 30 SER 4 27 20 9 45.0 -0.2 . 1 31 GLY 3 16 15 8 53.3 0.2 . 1 32 ARG 7 6 10 2 20.0 -1.3 >sigma 1 33 THR 4 10 16 7 43.8 -0.3 . 1 34 LEU 7 6 16 4 25.0 -1.1 >sigma 1 35 ASN 6 1 6 1 16.7 -1.4 >sigma 1 36 GLN 7 2 7 0 0.0 -2.1 >sigma 1 37 GLY 3 4 7 0 0.0 -2.1 >sigma 1 38 ALA 3 19 14 8 57.1 0.3 . 1 39 THR 4 16 13 10 76.9 1.2 >sigma 1 40 VAL 5 22 33 11 33.3 -0.7 . 1 41 GLU 5 14 19 12 63.2 0.6 . 1 42 GLU 5 18 20 9 45.0 -0.2 . 1 43 LYS 7 24 32 13 40.6 -0.4 . 1 44 LEU 7 13 17 6 35.3 -0.6 . 1 45 THR 4 13 19 7 36.8 -0.6 . 1 46 GLU 5 13 15 8 53.3 0.2 . 1 47 GLU 5 15 17 10 58.8 0.4 . 1 48 TYR 6 41 55 32 58.2 0.4 . 1 49 PHE 7 32 37 22 59.5 0.4 . 1 50 ASN 6 16 15 9 60.0 0.4 . 1 51 ALA 3 18 17 11 64.7 0.6 . 1 52 VAL 5 45 51 32 62.7 0.6 . 1 53 ASN 6 24 31 10 32.3 -0.8 . 1 54 TYR 6 50 46 28 60.9 0.5 . 1 55 ALA 3 29 38 23 60.5 0.5 . 1 56 GLU 5 47 41 31 75.6 1.1 >sigma 1 57 ILE 6 56 58 33 56.9 0.3 . 1 58 ASN 6 29 33 22 66.7 0.7 . 1 59 GLU 5 24 30 15 50.0 0.0 . 1 60 GLU 5 25 30 15 50.0 0.0 . 1 61 ASP 4 29 31 17 54.8 0.2 . 1 62 TRP 10 67 70 39 55.7 0.3 . 1 63 ASN 6 21 18 11 61.1 0.5 . 1 64 ALA 3 21 20 10 50.0 0.0 . 1 65 LEU 7 39 57 24 42.1 -0.3 . 1 66 GLY 3 14 11 6 54.5 0.2 . 1 67 LEU 7 62 61 37 60.7 0.5 . 1 68 GLN 7 20 15 11 73.3 1.0 >sigma 1 69 GLU 5 23 19 13 68.4 0.8 . 1 70 GLY 3 9 9 5 55.6 0.3 . 1 71 ASP 4 14 20 8 40.0 -0.4 . 1 72 ARG 7 30 34 20 58.8 0.4 . 1 73 VAL 5 50 49 31 63.3 0.6 . 1 74 LYS 7 47 63 31 49.2 -0.0 . 1 75 VAL 5 40 52 15 28.8 -0.9 . 1 76 LYS 7 47 39 20 51.3 0.1 . 1 77 THR 4 41 36 20 55.6 0.3 . 1 78 GLU 5 15 12 7 58.3 0.4 . 1 79 PHE 7 33 32 20 62.5 0.6 . 1 80 GLY 3 23 10 8 80.0 1.3 >sigma 1 81 GLU 5 32 31 19 61.3 0.5 . 1 82 VAL 5 59 59 34 57.6 0.3 . 1 83 VAL 5 56 55 32 58.2 0.4 . 1 84 VAL 5 59 48 31 64.6 0.6 . 1 85 PHE 7 27 43 19 44.2 -0.2 . 1 86 ALA 3 44 31 28 90.3 1.8 >sigma 1 87 LYS 7 43 37 25 67.6 0.8 . 1 88 LYS 7 31 36 18 50.0 0.0 . 1 89 GLY 3 21 18 12 66.7 0.7 . 1 90 ASP 4 5 6 3 50.0 0.0 . 1 91 VAL 5 44 38 29 76.3 1.1 >sigma 1 92 PRO 5 13 20 11 55.0 0.2 . 1 93 LYS 7 34 35 21 60.0 0.4 . 1 94 GLY 3 18 15 11 73.3 1.0 >sigma 1 95 MET 6 40 48 22 45.8 -0.2 . 1 96 ILE 6 51 64 31 48.4 -0.1 . 1 97 PHE 7 61 50 39 78.0 1.2 >sigma 1 98 ILE 6 44 58 27 46.6 -0.1 . 1 99 PRO 5 35 36 23 63.9 0.6 . 1 100 MET 6 28 35 16 45.7 -0.2 . 1 101 GLY 3 21 21 15 71.4 0.9 . 1 102 PRO 5 37 46 31 67.4 0.8 . 1 103 TYR 6 59 63 42 66.7 0.7 . 1 104 ALA 3 36 35 17 48.6 -0.1 . 1 105 ASN 6 25 24 14 58.3 0.4 . 1 106 MET 6 43 46 27 58.7 0.4 . 1 107 VAL 5 41 53 20 37.7 -0.5 . 1 108 ILE 6 47 52 24 46.2 -0.2 . 1 109 ASP 4 24 24 17 70.8 0.9 . 1 110 PRO 5 14 13 8 61.5 0.5 . 1 111 SER 4 14 10 7 70.0 0.9 . 1 112 THR 4 9 12 7 58.3 0.4 . 1 113 ASP 4 4 7 3 42.9 -0.3 . 1 114 GLY 3 2 7 1 14.3 -1.5 >sigma 1 115 THR 4 2 7 2 28.6 -0.9 . 1 116 GLY 3 3 7 2 28.6 -0.9 . 1 117 MET 6 6 9 5 55.6 0.3 . 1 118 PRO 5 8 8 7 87.5 1.6 >sigma 1 119 GLN 7 7 7 4 57.1 0.3 . 1 120 PHE 7 13 14 8 57.1 0.3 . 1 121 LYS 7 14 10 8 80.0 1.3 >sigma 1 122 GLY 3 29 19 15 78.9 1.3 >sigma 1 123 VAL 5 44 38 21 55.3 0.2 . 1 124 LYS 7 19 18 11 61.1 0.5 . 1 125 GLY 3 25 21 12 57.1 0.3 . 1 126 THR 4 50 33 27 81.8 1.4 >sigma 1 127 VAL 5 43 57 25 43.9 -0.3 . 1 128 GLU 5 28 39 16 41.0 -0.4 . 1 129 LYS 7 32 38 20 52.6 0.1 . 1 130 THR 4 39 37 25 67.6 0.8 . 1 131 ASP 4 9 8 6 75.0 1.1 >sigma 1 132 GLU 5 24 24 16 66.7 0.7 . 1 133 LYS 7 20 18 14 77.8 1.2 >sigma 1 134 VAL 5 52 46 37 80.4 1.3 >sigma 1 135 LEU 7 39 57 24 42.1 -0.3 . 1 136 SER 4 23 21 14 66.7 0.7 . 1 137 VAL 5 48 44 29 65.9 0.7 . 1 138 LYS 7 27 25 17 68.0 0.8 . 1 139 GLU 5 35 35 19 54.3 0.2 . 1 140 LEU 7 75 67 43 64.2 0.6 . 1 141 LEU 7 34 43 18 41.9 -0.3 . 1 142 GLU 5 16 16 8 50.0 0.0 . 1 143 ALA 3 20 21 9 42.9 -0.3 . 1 144 ILE 6 20 30 10 33.3 -0.7 . 1 145 GLY 3 10 10 6 60.0 0.4 . 1 146 SER 4 6 8 5 62.5 0.6 . stop_ save_
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