NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
444324 | 2kgk | 16822 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kgk save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 15 _NOE_completeness_stats.Residue_count 174 _NOE_completeness_stats.Total_atom_count 2739 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 918 _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 30.6 _NOE_completeness_stats.Constraint_unexpanded_count 1709 _NOE_completeness_stats.Constraint_count 1709 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1996 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 97 _NOE_completeness_stats.Constraint_intraresidue_count 443 _NOE_completeness_stats.Constraint_surplus_count 97 _NOE_completeness_stats.Constraint_observed_count 1072 _NOE_completeness_stats.Constraint_expected_count 1915 _NOE_completeness_stats.Constraint_matched_count 586 _NOE_completeness_stats.Constraint_unmatched_count 486 _NOE_completeness_stats.Constraint_exp_nonobs_count 1329 _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 507 770 326 42.3 1.0 >sigma medium-range 195 360 87 24.2 -0.4 . long-range 370 785 173 22.0 -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 8 8 0 0 0 0 0 0 4 3 . 1 100.0 100.0 shell 2.00 2.50 210 91 0 0 0 0 0 11 36 28 . 16 43.3 45.4 shell 2.50 3.00 296 121 0 0 0 0 0 4 32 42 . 43 40.9 42.8 shell 3.00 3.50 499 140 0 0 0 0 0 1 25 44 . 70 28.1 35.5 shell 3.50 4.00 902 226 0 0 0 0 0 1 2 44 . 179 25.1 30.6 shell 4.00 4.50 1428 206 0 0 0 0 0 0 0 3 . 203 14.4 23.7 shell 4.50 5.00 2006 154 0 0 0 0 0 0 0 2 . 152 7.7 17.7 shell 5.00 5.50 2578 99 0 0 0 0 0 0 0 0 . 99 3.8 13.2 shell 5.50 6.00 2989 26 0 0 0 0 0 0 0 0 . 26 0.9 9.8 shell 6.00 6.50 3172 1 0 0 0 0 0 0 0 0 . 1 0.0 7.6 shell 6.50 7.00 3563 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1 shell 7.00 7.50 3914 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0 shell 7.50 8.00 4257 0 0 0 0 0 0 0 0 0 . 0 0.0 4.2 shell 8.00 8.50 4566 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 shell 8.50 9.00 4930 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0 sums . . 35318 1072 0 0 0 0 0 17 99 166 . 790 . . 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 12 3 25.0 -0.4 . 1 2 ILE 6 16 30 7 23.3 -0.5 . 1 3 VAL 5 7 32 1 3.1 -1.5 >sigma 1 4 SER 4 19 21 6 28.6 -0.2 . 1 5 PHE 7 15 51 8 15.7 -0.8 . 1 6 MET 6 14 20 5 25.0 -0.4 . 1 7 VAL 5 29 27 15 55.6 1.2 >sigma 1 8 ALA 3 15 23 8 34.8 0.1 . 1 9 MET 6 11 29 5 17.2 -0.8 . 1 10 ASP 4 15 31 8 25.8 -0.3 . 1 11 GLU 5 21 25 14 56.0 1.2 >sigma 1 12 ASN 6 18 24 14 58.3 1.4 >sigma 1 13 ARG 7 10 51 6 11.8 -1.1 >sigma 1 14 VAL 5 6 54 6 11.1 -1.1 >sigma 1 15 ILE 6 24 48 17 35.4 0.2 . 1 16 GLY 3 8 21 7 33.3 0.1 . 1 17 LYS 7 14 32 8 25.0 -0.4 . 1 18 ASP 4 15 19 9 47.4 0.8 . 1 19 ASN 6 8 7 3 42.9 0.6 . 1 20 ASN 6 0 12 0 0.0 -1.7 >sigma 1 21 LEU 7 0 15 0 0.0 -1.7 >sigma 1 22 PRO 5 0 21 0 0.0 -1.7 >sigma 1 23 TRP 10 0 6 0 0.0 -1.7 >sigma 1 24 ARG 7 0 10 0 0.0 -1.7 >sigma 1 25 LEU 7 0 31 0 0.0 -1.7 >sigma 1 26 PRO 5 14 28 7 25.0 -0.4 . 1 27 SER 4 9 16 5 31.3 -0.0 . 1 28 GLU 5 8 26 2 7.7 -1.3 >sigma 1 29 LEU 7 20 28 12 42.9 0.6 . 1 30 GLN 7 19 26 11 42.3 0.5 . 1 31 TYR 6 7 19 6 31.6 -0.0 . 1 32 VAL 5 21 33 14 42.4 0.5 . 1 33 LYS 7 20 29 14 48.3 0.8 . 1 34 LYS 7 11 22 8 36.4 0.2 . 1 35 THR 4 14 19 9 47.4 0.8 . 1 36 THR 4 22 18 14 77.8 2.4 >sigma 1 37 MET 6 8 14 4 28.6 -0.2 . 1 38 GLY 3 1 9 1 11.1 -1.1 >sigma 1 39 HIS 6 0 9 0 0.0 -1.7 >sigma 1 40 PRO 5 0 30 0 0.0 -1.7 >sigma 1 41 LEU 7 8 30 5 16.7 -0.8 . 1 42 ILE 6 23 60 12 20.0 -0.6 . 1 43 MET 6 21 39 10 25.6 -0.3 . 1 44 GLY 3 12 21 6 28.6 -0.2 . 1 45 ARG 7 10 27 5 18.5 -0.7 . 1 46 LYS 7 3 18 2 11.1 -1.1 >sigma 1 47 ASN 6 9 22 5 22.7 -0.5 . 1 48 TYR 6 23 41 14 34.1 0.1 . 1 49 GLU 5 14 18 6 33.3 0.1 . 1 50 ALA 3 16 15 7 46.7 0.8 . 1 51 ILE 6 17 22 10 45.5 0.7 . 1 52 GLY 3 11 10 5 50.0 0.9 . 1 53 ARG 7 0 8 0 0.0 -1.7 >sigma 1 54 PRO 5 1 12 1 8.3 -1.2 >sigma 1 55 LEU 7 1 10 1 10.0 -1.1 >sigma 1 56 PRO 5 0 10 0 0.0 -1.7 >sigma 1 57 GLY 3 0 8 0 0.0 -1.7 >sigma 1 58 ARG 7 0 8 0 0.0 -1.7 >sigma 1 59 ARG 7 3 14 0 0.0 -1.7 >sigma 1 60 ASN 6 7 13 2 15.4 -0.9 . 1 61 ILE 6 15 47 9 19.1 -0.7 . 1 62 ILE 6 41 56 21 37.5 0.3 . 1 63 VAL 5 24 34 12 35.3 0.2 . 1 64 THR 4 16 30 9 30.0 -0.1 . 1 65 ARG 7 6 6 2 33.3 0.1 . 1 66 ASN 6 15 13 6 46.2 0.7 . 1 67 GLU 5 10 8 5 62.5 1.6 >sigma 1 68 GLY 3 7 6 4 66.7 1.8 >sigma 1 69 TYR 6 11 23 6 26.1 -0.3 . 1 70 HIS 6 7 11 5 45.5 0.7 . 1 71 VAL 5 22 28 14 50.0 0.9 . 1 72 GLU 5 12 6 5 83.3 2.6 >sigma 1 73 GLY 3 9 5 5 100.0 3.5 >sigma 1 74 CYS 4 16 21 13 61.9 1.5 >sigma 1 75 GLU 5 16 19 8 42.1 0.5 . 1 76 VAL 5 13 28 7 25.0 -0.4 . 1 77 ALA 3 21 23 14 60.9 1.5 >sigma 1 78 HIS 6 15 18 10 55.6 1.2 >sigma 1 79 SER 4 9 12 5 41.7 0.5 . 1 80 VAL 5 28 31 12 38.7 0.3 . 1 81 GLU 5 25 21 12 57.1 1.3 >sigma 1 82 GLU 5 19 34 11 32.4 0.0 . 1 83 VAL 5 28 43 15 34.9 0.1 . 1 84 PHE 7 12 30 8 26.7 -0.3 . 1 85 GLU 5 15 30 6 20.0 -0.6 . 1 86 LEU 7 18 29 12 41.4 0.5 . 1 87 CYS 4 20 22 10 45.5 0.7 . 1 88 LYS 7 22 16 7 43.8 0.6 . 1 89 ASN 6 11 18 8 44.4 0.6 . 1 90 GLU 5 13 23 8 34.8 0.1 . 1 91 GLU 5 5 18 4 22.2 -0.5 . 1 92 GLU 5 7 22 4 18.2 -0.7 . 1 93 ILE 6 18 45 7 15.6 -0.9 . 1 94 PHE 7 10 26 5 19.2 -0.7 . 1 95 ILE 6 24 53 12 22.6 -0.5 . 1 96 PHE 7 12 28 7 25.0 -0.4 . 1 97 GLY 3 3 28 2 7.1 -1.3 >sigma 1 98 GLY 3 8 14 2 14.3 -0.9 . 1 99 ALA 3 24 22 10 45.5 0.7 . 1 100 GLN 7 18 18 10 55.6 1.2 >sigma 1 101 ILE 6 33 52 14 26.9 -0.3 . 1 102 TYR 6 14 35 7 20.0 -0.6 . 1 103 ASP 4 7 18 3 16.7 -0.8 . 1 104 LEU 7 5 17 2 11.8 -1.1 >sigma 1 105 PHE 7 8 49 3 6.1 -1.3 >sigma 1 106 LEU 7 9 28 5 17.9 -0.7 . 1 107 PRO 5 11 17 6 35.3 0.2 . 1 108 TYR 6 10 23 6 26.1 -0.3 . 1 109 VAL 5 26 42 15 35.7 0.2 . 1 110 ASP 4 11 27 6 22.2 -0.5 . 1 111 LYS 7 16 32 9 28.1 -0.2 . 1 112 LEU 7 43 52 22 42.3 0.5 . 1 113 TYR 6 13 34 6 17.6 -0.7 . 1 114 ILE 6 26 43 15 34.9 0.1 . 1 115 THR 4 13 24 8 33.3 0.1 . 1 116 LYS 7 14 22 6 27.3 -0.3 . 1 117 ILE 6 37 40 16 40.0 0.4 . 1 118 HIS 6 9 14 5 35.7 0.2 . 1 119 HIS 6 16 19 9 47.4 0.8 . 1 120 ALA 3 17 20 11 55.0 1.2 >sigma 1 121 PHE 7 9 7 5 71.4 2.0 >sigma 1 122 GLU 5 9 8 5 62.5 1.6 >sigma 1 123 GLY 3 3 14 2 14.3 -0.9 . 1 124 ASP 4 7 8 4 50.0 0.9 . 1 125 THR 4 16 25 9 36.0 0.2 . 1 126 PHE 7 6 24 3 12.5 -1.0 >sigma 1 127 PHE 7 7 25 2 8.0 -1.2 >sigma 1 128 PRO 5 4 14 4 28.6 -0.2 . 1 129 GLU 5 8 8 5 62.5 1.6 >sigma 1 130 MET 6 7 8 3 37.5 0.3 . 1 131 ASP 4 6 11 5 45.5 0.7 . 1 132 MET 6 6 10 5 50.0 0.9 . 1 133 THR 4 11 13 8 61.5 1.5 >sigma 1 134 ASN 6 6 13 5 38.5 0.3 . 1 135 TRP 10 23 50 11 22.0 -0.5 . 1 136 LYS 7 14 14 8 57.1 1.3 >sigma 1 137 GLU 5 12 24 8 33.3 0.1 . 1 138 VAL 5 23 27 13 48.1 0.8 . 1 139 PHE 7 27 31 20 64.5 1.7 >sigma 1 140 VAL 5 15 15 4 26.7 -0.3 . 1 141 GLU 5 21 24 11 45.8 0.7 . 1 142 LYS 7 17 18 7 38.9 0.3 . 1 143 GLY 3 21 17 11 64.7 1.7 >sigma 1 144 LEU 7 12 19 9 47.4 0.8 . 1 145 THR 4 7 19 6 31.6 -0.0 . 1 146 ASP 4 4 15 2 13.3 -1.0 . 1 147 GLU 5 5 12 4 33.3 0.1 . 1 148 LYS 7 11 28 8 28.6 -0.2 . 1 149 ASN 6 9 27 6 22.2 -0.5 . 1 150 PRO 5 0 13 0 0.0 -1.7 >sigma 1 151 TYR 6 0 26 0 0.0 -1.7 >sigma 1 152 THR 4 5 18 3 16.7 -0.8 . 1 153 TYR 6 23 40 17 42.5 0.5 . 1 154 TYR 6 22 30 7 23.3 -0.5 . 1 155 TYR 6 20 28 8 28.6 -0.2 . 1 156 HIS 6 20 20 9 45.0 0.7 . 1 157 VAL 5 30 39 20 51.3 1.0 . 1 158 TYR 6 42 45 20 44.4 0.6 . 1 159 GLU 5 22 26 11 42.3 0.5 . 1 160 LYS 7 26 34 15 44.1 0.6 . 1 161 GLN 7 17 19 12 63.2 1.6 >sigma 1 162 GLN 7 4 7 3 42.9 0.6 . stop_ save_
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