NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
498743 | 2kxi | 16737 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kxi save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 153 _NOE_completeness_stats.Total_atom_count 2398 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 828 _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 26.5 _NOE_completeness_stats.Constraint_unexpanded_count 749 _NOE_completeness_stats.Constraint_count 749 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1457 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 89 _NOE_completeness_stats.Constraint_intraresidue_count 0 _NOE_completeness_stats.Constraint_surplus_count 4 _NOE_completeness_stats.Constraint_observed_count 656 _NOE_completeness_stats.Constraint_expected_count 1454 _NOE_completeness_stats.Constraint_matched_count 385 _NOE_completeness_stats.Constraint_unmatched_count 271 _NOE_completeness_stats.Constraint_exp_nonobs_count 1069 _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 278 607 194 32.0 0.8 . medium-range 139 252 69 27.4 0.1 . long-range 239 595 122 20.5 -0.9 . 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 8 4 0 0 0 0 2 0 1 0 . 1 50.0 50.0 shell 2.00 2.50 101 60 0 0 0 0 42 0 18 0 . 0 59.4 58.7 shell 2.50 3.00 259 100 0 0 0 0 66 0 28 0 . 6 38.6 44.6 shell 3.00 3.50 393 97 0 0 0 0 60 0 26 0 . 11 24.7 34.3 shell 3.50 4.00 693 124 0 0 0 0 52 0 53 0 . 19 17.9 26.5 shell 4.00 4.50 1020 113 0 0 0 0 9 0 71 0 . 33 11.1 20.1 shell 4.50 5.00 1550 73 0 0 0 0 0 0 42 0 . 31 4.7 14.2 shell 5.00 5.50 2068 55 0 0 0 0 0 0 12 0 . 43 2.7 10.3 shell 5.50 6.00 2370 25 0 0 0 0 0 0 1 0 . 24 1.1 7.7 shell 6.00 6.50 2707 4 0 0 0 0 0 0 0 0 . 4 0.1 5.9 shell 6.50 7.00 2978 1 0 0 0 0 0 0 0 0 . 1 0.0 4.6 shell 7.00 7.50 3262 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 shell 7.50 8.00 3591 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1 shell 8.00 8.50 3753 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7 shell 8.50 9.00 4100 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3 sums . . 28853 656 0 0 0 0 231 0 252 0 . 173 . . 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 -1.5 >sigma 1 2 GLY 3 0 7 0 0.0 -1.5 >sigma 1 3 ASN 6 3 11 2 18.2 -0.5 . 1 4 PHE 7 19 24 12 50.0 1.2 >sigma 1 5 LEU 7 15 56 8 14.3 -0.7 . 1 6 TYR 6 26 41 10 24.4 -0.1 . 1 7 ARG 7 9 25 5 20.0 -0.4 . 1 8 GLY 3 14 21 9 42.9 0.9 . 1 9 ILE 6 11 39 8 20.5 -0.4 . 1 10 SER 4 4 8 4 50.0 1.2 >sigma 1 11 CYS 4 3 16 2 12.5 -0.8 . 1 12 GLN 7 5 13 4 30.8 0.2 . 1 13 GLN 7 6 14 4 28.6 0.1 . 1 14 ASP 4 6 19 4 21.1 -0.3 . 1 15 GLU 5 11 29 9 31.0 0.2 . 1 16 GLN 7 7 16 5 31.3 0.2 . 1 17 ASN 6 6 13 5 38.5 0.6 . 1 18 ASN 6 7 16 5 31.3 0.2 . 1 19 GLY 3 5 10 5 50.0 1.2 >sigma 1 20 GLN 7 11 14 7 50.0 1.2 >sigma 1 21 LEU 7 26 27 13 48.1 1.1 >sigma 1 22 LYS 7 3 10 2 20.0 -0.4 . 1 23 PRO 5 0 9 0 0.0 -1.5 >sigma 1 24 LYS 7 0 8 0 0.0 -1.5 >sigma 1 25 GLY 3 1 8 1 12.5 -0.8 . 1 26 ASN 6 1 7 1 14.3 -0.7 . 1 27 LYS 7 0 8 0 0.0 -1.5 >sigma 1 28 ALA 3 6 8 3 37.5 0.6 . 1 29 GLU 5 6 8 5 62.5 1.9 >sigma 1 30 VAL 5 7 10 6 60.0 1.8 >sigma 1 31 ALA 3 5 10 5 50.0 1.2 >sigma 1 32 ILE 6 11 20 5 25.0 -0.1 . 1 33 ARG 7 2 8 2 25.0 -0.1 . 1 34 TYR 6 9 13 3 23.1 -0.2 . 1 35 ASP 4 0 7 0 0.0 -1.5 >sigma 1 36 GLY 3 0 6 0 0.0 -1.5 >sigma 1 37 LYS 7 0 7 0 0.0 -1.5 >sigma 1 38 PHE 7 8 15 4 26.7 -0.0 . 1 39 LYS 7 0 5 0 0.0 -1.5 >sigma 1 40 TYR 6 7 18 3 16.7 -0.6 . 1 41 ASP 4 0 9 0 0.0 -1.5 >sigma 1 42 GLY 3 0 7 0 0.0 -1.5 >sigma 1 43 LYS 7 1 9 0 0.0 -1.5 >sigma 1 44 ALA 3 0 8 0 0.0 -1.5 >sigma 1 45 THR 4 0 7 0 0.0 -1.5 >sigma 1 46 HIS 6 1 8 1 12.5 -0.8 . 1 47 GLY 3 1 7 1 14.3 -0.7 . 1 48 PRO 5 2 9 1 11.1 -0.9 . 1 49 SER 4 2 10 1 10.0 -0.9 . 1 50 VAL 5 6 22 2 9.1 -1.0 . 1 51 LYS 7 3 22 2 9.1 -1.0 . 1 52 ASN 6 0 14 0 0.0 -1.5 >sigma 1 53 ALA 3 0 14 0 0.0 -1.5 >sigma 1 54 VAL 5 12 31 7 22.6 -0.2 . 1 55 TYR 6 24 37 10 27.0 0.0 . 1 56 ALA 3 0 16 0 0.0 -1.5 >sigma 1 57 HIS 6 0 15 0 0.0 -1.5 >sigma 1 58 GLN 7 10 24 7 29.2 0.1 . 1 59 ILE 6 15 20 8 40.0 0.7 . 1 60 GLU 5 5 15 4 26.7 -0.0 . 1 61 THR 4 2 10 1 10.0 -0.9 . 1 62 GLY 3 2 8 2 25.0 -0.1 . 1 63 LEU 7 11 8 2 25.0 -0.1 . 1 64 TYR 6 9 7 3 42.9 0.9 . 1 65 ASP 4 8 7 4 57.1 1.6 >sigma 1 66 GLY 3 5 8 4 50.0 1.2 >sigma 1 67 CYS 4 6 12 4 33.3 0.3 . 1 68 TYR 6 19 43 8 18.6 -0.5 . 1 69 ILE 6 7 37 4 10.8 -0.9 . 1 70 SER 4 8 12 7 58.3 1.7 >sigma 1 71 THR 4 8 27 5 18.5 -0.5 . 1 72 THR 4 6 26 3 11.5 -0.8 . 1 73 THR 4 10 12 5 41.7 0.8 . 1 74 ASP 4 7 12 2 16.7 -0.6 . 1 75 LYS 7 9 8 2 25.0 -0.1 . 1 76 GLU 5 6 15 4 26.7 -0.0 . 1 77 ILE 6 15 50 6 12.0 -0.8 . 1 78 ALA 3 9 24 5 20.8 -0.3 . 1 79 LYS 7 6 14 5 35.7 0.5 . 1 80 LYS 7 10 18 6 33.3 0.3 . 1 81 PHE 7 18 36 8 22.2 -0.3 . 1 82 ALA 3 11 29 6 20.7 -0.3 . 1 83 THR 4 10 17 8 47.1 1.1 >sigma 1 84 SER 4 8 12 5 41.7 0.8 . 1 85 SER 4 8 14 6 42.9 0.9 . 1 86 GLY 3 11 10 7 70.0 2.3 >sigma 1 87 ILE 6 21 38 15 39.5 0.7 . 1 88 GLU 5 9 20 6 30.0 0.2 . 1 89 ASN 6 9 13 6 46.2 1.0 >sigma 1 90 GLY 3 10 10 7 70.0 2.3 >sigma 1 91 TYR 6 21 37 11 29.7 0.1 . 1 92 ILE 6 20 39 15 38.5 0.6 . 1 93 TYR 6 27 45 15 33.3 0.3 . 1 94 VAL 5 23 36 12 33.3 0.3 . 1 95 LEU 7 15 68 9 13.2 -0.7 . 1 96 ASN 6 11 27 6 22.2 -0.3 . 1 97 ARG 7 14 29 8 27.6 0.0 . 1 98 ASP 4 5 11 5 45.5 1.0 . 1 99 LEU 7 6 27 5 18.5 -0.5 . 1 100 PHE 7 17 60 12 20.0 -0.4 . 1 101 GLY 3 7 12 5 41.7 0.8 . 1 102 GLN 7 7 13 6 46.2 1.0 >sigma 1 103 TYR 6 13 32 7 21.9 -0.3 . 1 104 SER 4 7 10 4 40.0 0.7 . 1 105 ILE 6 18 54 12 22.2 -0.3 . 1 106 PHE 7 15 28 6 21.4 -0.3 . 1 107 GLU 5 4 11 3 27.3 0.0 . 1 108 TYR 6 13 18 5 27.8 0.0 . 1 109 GLU 5 12 17 7 41.2 0.8 . 1 110 VAL 5 16 20 11 55.0 1.5 >sigma 1 111 GLU 5 9 20 8 40.0 0.7 . 1 112 HIS 6 12 16 4 25.0 -0.1 . 1 113 PRO 5 18 19 11 57.9 1.7 >sigma 1 114 GLU 5 7 10 3 30.0 0.2 . 1 115 ASN 6 13 16 7 43.8 0.9 . 1 116 PRO 5 16 26 11 42.3 0.8 . 1 117 ASN 6 13 12 8 66.7 2.1 >sigma 1 118 GLU 5 9 11 4 36.4 0.5 . 1 119 LYS 7 8 23 6 26.1 -0.1 . 1 120 GLU 5 13 21 10 47.6 1.1 >sigma 1 121 VAL 5 15 25 10 40.0 0.7 . 1 122 THR 4 17 22 10 45.5 1.0 . 1 123 ILE 6 13 45 7 15.6 -0.6 . 1 124 ARG 7 3 39 2 5.1 -1.2 >sigma 1 125 ALA 3 15 30 9 30.0 0.2 . 1 126 GLU 5 13 19 4 21.1 -0.3 . 1 127 ASP 4 8 19 4 21.1 -0.3 . 1 128 CYS 4 1 10 1 10.0 -0.9 . 1 129 GLY 3 8 7 3 42.9 0.9 . 1 130 CYS 4 11 11 6 54.5 1.5 >sigma 1 131 ILE 6 21 39 7 17.9 -0.5 . 1 132 PRO 5 18 40 11 27.5 0.0 . 1 133 GLU 5 10 9 7 77.8 2.7 >sigma 1 134 GLU 5 13 12 10 83.3 3.0 >sigma 1 135 VAL 5 17 41 7 17.1 -0.5 . 1 136 ILE 6 17 36 11 30.6 0.2 . 1 137 ILE 6 20 41 9 22.0 -0.3 . 1 138 ALA 3 12 21 7 33.3 0.3 . 1 139 LYS 7 9 18 6 33.3 0.3 . 1 140 GLU 5 7 12 4 33.3 0.3 . 1 141 LEU 7 10 28 5 17.9 -0.5 . 1 142 ILE 6 15 45 9 20.0 -0.4 . 1 143 GLU 5 10 14 7 50.0 1.2 >sigma 1 144 ILE 6 7 21 6 28.6 0.1 . 1 145 ASN 6 3 9 3 33.3 0.3 . 1 146 LEU 7 6 10 5 50.0 1.2 >sigma 1 147 GLU 5 4 10 3 30.0 0.2 . 1 148 HIS 6 0 8 0 0.0 -1.5 >sigma 1 149 HIS 6 0 7 0 0.0 -1.5 >sigma 1 150 HIS 6 0 6 0 0.0 -1.5 >sigma 1 151 HIS 6 0 7 0 0.0 -1.5 >sigma 1 152 HIS 6 0 7 0 0.0 -1.5 >sigma 1 153 HIS 6 0 3 0 0.0 -1.5 >sigma stop_ save_
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