NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
447826 | 2krt | 16648 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2krt save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 121 _NOE_completeness_stats.Total_atom_count 2013 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 711 _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 53.5 _NOE_completeness_stats.Constraint_unexpanded_count 2224 _NOE_completeness_stats.Constraint_count 2224 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1678 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 531 _NOE_completeness_stats.Constraint_surplus_count 152 _NOE_completeness_stats.Constraint_observed_count 1541 _NOE_completeness_stats.Constraint_expected_count 1550 _NOE_completeness_stats.Constraint_matched_count 829 _NOE_completeness_stats.Constraint_unmatched_count 712 _NOE_completeness_stats.Constraint_exp_nonobs_count 721 _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 585 533 331 62.1 0.6 . medium-range 397 321 192 59.8 0.4 . long-range 559 696 306 44.0 -1.0 >sigma 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 7 5 0 0 1 1 1 0 2 0 . 0 71.4 71.4 shell 2.00 2.50 168 123 0 1 8 45 36 17 12 2 . 2 73.2 73.1 shell 2.50 3.00 282 193 0 0 1 26 76 51 20 11 . 8 68.4 70.2 shell 3.00 3.50 430 246 0 0 1 5 54 78 59 29 . 20 57.2 63.9 shell 3.50 4.00 663 262 0 0 0 3 15 78 81 51 . 34 39.5 53.5 shell 4.00 4.50 1179 347 0 0 0 1 7 33 116 115 . 75 29.4 43.1 shell 4.50 5.00 1619 199 0 0 0 0 1 5 36 80 . 77 12.3 31.6 shell 5.00 5.50 1878 108 0 0 0 0 0 0 6 14 . 88 5.8 23.8 shell 5.50 6.00 2247 39 0 0 0 0 0 0 0 4 . 35 1.7 18.0 shell 6.00 6.50 2534 14 0 0 0 0 0 0 0 0 . 14 0.6 14.0 shell 6.50 7.00 2764 4 0 0 0 0 0 0 0 0 . 4 0.1 11.2 shell 7.00 7.50 3045 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2 shell 7.50 8.00 3353 1 0 0 0 0 0 0 0 0 . 1 0.0 7.6 shell 8.00 8.50 3341 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6 shell 8.50 9.00 3733 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 sums . . 27243 1541 0 1 11 81 190 262 332 306 . 358 . . 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 -2.8 >sigma 1 2 LEU 7 3 8 3 37.5 -0.8 . 1 3 SER 4 6 8 6 75.0 1.1 >sigma 1 4 GLN 7 9 7 4 57.1 0.2 . 1 5 ALA 3 21 13 8 61.5 0.4 . 1 6 ASN 6 18 11 7 63.6 0.5 . 1 7 GLU 5 16 21 11 52.4 -0.0 . 1 8 ASP 4 27 19 13 68.4 0.8 . 1 9 PHE 7 26 22 12 54.5 0.1 . 1 10 LYS 7 28 26 14 53.8 0.0 . 1 11 LYS 7 30 27 18 66.7 0.7 . 1 12 ILE 6 37 37 20 54.1 0.0 . 1 13 VAL 5 67 48 35 72.9 1.0 >sigma 1 14 ASN 6 32 27 16 59.3 0.3 . 1 15 ASN 6 22 16 14 87.5 1.8 >sigma 1 16 ILE 6 56 54 30 55.6 0.1 . 1 17 ARG 7 38 40 20 50.0 -0.2 . 1 18 LEU 7 59 56 32 57.1 0.2 . 1 19 LYS 7 24 24 16 66.7 0.7 . 1 20 ASP 4 16 16 10 62.5 0.5 . 1 21 THR 4 20 45 13 28.9 -1.3 >sigma 1 22 PHE 7 37 61 24 39.3 -0.7 . 1 23 ASP 4 21 17 13 76.5 1.2 >sigma 1 24 PHE 7 49 61 28 45.9 -0.4 . 1 25 LYS 7 37 25 14 56.0 0.1 . 1 26 LEU 7 56 55 31 56.4 0.2 . 1 27 ALA 3 25 14 13 92.9 2.1 >sigma 1 28 ALA 3 25 20 15 75.0 1.1 >sigma 1 29 PHE 7 55 37 29 78.4 1.3 >sigma 1 30 PRO 5 21 16 9 56.3 0.2 . 1 31 ASN 6 18 13 11 84.6 1.6 >sigma 1 32 GLN 7 27 20 15 75.0 1.1 >sigma 1 33 ASN 6 21 14 9 64.3 0.6 . 1 34 TYR 6 37 42 20 47.6 -0.3 . 1 35 ASP 4 14 17 9 52.9 -0.0 . 1 36 GLN 7 15 19 8 42.1 -0.6 . 1 37 LEU 7 38 42 20 47.6 -0.3 . 1 38 LEU 7 12 29 8 27.6 -1.3 >sigma 1 39 PRO 5 11 35 8 22.9 -1.6 >sigma 1 40 SER 4 10 15 9 60.0 0.3 . 1 41 GLN 7 28 26 15 57.7 0.2 . 1 42 ILE 6 47 54 23 42.6 -0.6 . 1 43 TYR 6 26 30 17 56.7 0.2 . 1 44 LYS 7 19 16 13 81.3 1.5 >sigma 1 45 ASN 6 28 27 14 51.9 -0.1 . 1 46 TYR 6 14 17 8 47.1 -0.3 . 1 47 TYR 6 2 12 2 16.7 -1.9 >sigma 1 48 GLN 7 18 20 14 70.0 0.9 . 1 49 GLY 3 8 11 6 54.5 0.1 . 1 50 ILE 6 45 44 23 52.3 -0.1 . 1 51 GLU 5 20 19 10 52.6 -0.0 . 1 52 ILE 6 56 42 31 73.8 1.1 >sigma 1 53 GLN 7 27 19 16 84.2 1.6 >sigma 1 54 GLN 7 14 21 10 47.6 -0.3 . 1 55 HIS 6 18 13 10 76.9 1.2 >sigma 1 56 LYS 7 28 31 13 41.9 -0.6 . 1 57 TYR 6 28 20 11 55.0 0.1 . 1 58 GLN 7 47 31 19 61.3 0.4 . 1 59 ASN 6 10 10 6 60.0 0.3 . 1 60 GLU 5 28 21 11 52.4 -0.0 . 1 61 LEU 7 60 45 28 62.2 0.5 . 1 62 ASP 4 31 18 13 72.2 1.0 . 1 63 ILE 6 69 52 37 71.2 0.9 . 1 64 LYS 7 26 19 11 57.9 0.2 . 1 65 ILE 6 42 57 28 49.1 -0.2 . 1 66 ILE 6 20 31 17 54.8 0.1 . 1 67 ASN 6 14 19 11 57.9 0.2 . 1 68 PHE 7 43 50 21 42.0 -0.6 . 1 69 LEU 7 23 22 7 31.8 -1.1 >sigma 1 70 TYR 6 23 29 12 41.4 -0.6 . 1 71 PRO 5 0 23 0 0.0 -2.8 >sigma 1 72 ASP 4 2 8 1 12.5 -2.1 >sigma 1 73 GLY 3 6 9 4 44.4 -0.5 . 1 74 ASP 4 20 13 10 76.9 1.2 >sigma 1 75 PHE 7 11 16 6 37.5 -0.8 . 1 76 GLY 3 14 14 8 57.1 0.2 . 1 77 SER 4 25 19 14 73.7 1.1 >sigma 1 78 ALA 3 31 22 11 50.0 -0.2 . 1 79 ASN 6 13 15 8 53.3 0.0 . 1 80 LYS 7 29 24 17 70.8 0.9 . 1 81 ASN 6 26 18 14 77.8 1.3 >sigma 1 82 GLY 3 15 17 6 35.3 -0.9 . 1 83 THR 4 32 22 13 59.1 0.3 . 1 84 LEU 7 48 48 27 56.3 0.2 . 1 85 LYS 7 35 40 14 35.0 -0.9 . 1 86 LEU 7 49 54 27 50.0 -0.2 . 1 87 SER 4 23 21 14 66.7 0.7 . 1 88 LEU 7 51 65 27 41.5 -0.6 . 1 89 MET 6 32 38 22 57.9 0.2 . 1 90 LEU 7 61 56 32 57.1 0.2 . 1 91 THR 4 27 22 15 68.2 0.8 . 1 92 ASP 4 33 21 16 76.2 1.2 >sigma 1 93 LYS 7 19 23 10 43.5 -0.5 . 1 94 LYS 7 15 19 11 57.9 0.2 . 1 95 ASN 6 24 23 13 56.5 0.2 . 1 96 ASN 6 22 11 8 72.7 1.0 >sigma 1 97 GLN 7 18 18 13 72.2 1.0 . 1 98 VAL 5 28 24 17 70.8 0.9 . 1 99 TYR 6 33 28 16 57.1 0.2 . 1 100 TYR 6 28 20 16 80.0 1.4 >sigma 1 101 LYS 7 51 44 25 56.8 0.2 . 1 102 LEU 7 32 24 14 58.3 0.3 . 1 103 LEU 7 37 47 16 34.0 -1.0 . 1 104 GLU 5 17 18 8 44.4 -0.5 . 1 105 VAL 5 31 45 19 42.2 -0.6 . 1 106 SER 4 18 18 11 61.1 0.4 . 1 107 GLY 3 9 9 5 55.6 0.1 . 1 108 PHE 7 31 53 20 37.7 -0.8 . 1 109 LYS 7 13 25 8 32.0 -1.1 >sigma 1 110 SER 4 13 11 7 63.6 0.5 . 1 111 ASN 6 31 26 16 61.5 0.4 . 1 112 PRO 5 18 21 10 47.6 -0.3 . 1 113 TYR 6 20 21 10 47.6 -0.3 . 1 114 LEU 7 28 30 17 56.7 0.2 . 1 115 GLU 5 9 12 6 50.0 -0.2 . 1 116 HIS 6 5 7 3 42.9 -0.5 . 1 117 HIS 6 3 5 1 20.0 -1.7 >sigma 1 118 HIS 6 0 7 0 0.0 -2.8 >sigma 1 119 HIS 6 0 8 0 0.0 -2.8 >sigma 1 120 HIS 6 0 8 0 0.0 -2.8 >sigma 1 121 HIS 6 0 4 0 0.0 -2.8 >sigma stop_ save_
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