NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
413101 | 2c34 | 6794 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2c34 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 38 _NOE_completeness_stats.Residue_count 116 _NOE_completeness_stats.Total_atom_count 1817 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 625 _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 51.6 _NOE_completeness_stats.Constraint_unexpanded_count 2109 _NOE_completeness_stats.Constraint_count 3886 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1987 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 994 _NOE_completeness_stats.Constraint_surplus_count 547 _NOE_completeness_stats.Constraint_observed_count 2345 _NOE_completeness_stats.Constraint_expected_count 1650 _NOE_completeness_stats.Constraint_matched_count 852 _NOE_completeness_stats.Constraint_unmatched_count 1493 _NOE_completeness_stats.Constraint_exp_nonobs_count 798 _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 532 454 309 68.1 1.0 >sigma medium-range 308 249 109 43.8 -0.6 . long-range 1505 947 434 45.8 -0.4 . 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 46 35 0 7 16 6 4 2 0 0 . 0 76.1 76.1 shell 2.00 2.50 208 159 0 37 79 12 18 13 0 0 . 0 76.4 76.4 shell 2.50 3.00 275 175 2 24 66 32 37 12 2 0 . 0 63.6 69.8 shell 3.00 3.50 443 219 0 12 58 56 58 23 11 0 . 1 49.4 60.5 shell 3.50 4.00 678 264 0 8 58 38 80 58 21 1 . 0 38.9 51.6 shell 4.00 4.50 1088 231 0 2 46 27 77 52 21 4 . 2 21.2 39.6 shell 4.50 5.00 1532 200 0 6 35 27 54 48 22 4 . 4 13.1 30.0 shell 5.00 5.50 1727 146 0 7 23 12 54 34 14 0 . 2 8.5 23.8 shell 5.50 6.00 1923 125 0 1 17 20 31 34 13 3 . 6 6.5 19.6 shell 6.00 6.50 2279 92 0 1 11 12 28 23 13 1 . 3 4.0 16.1 shell 6.50 7.00 2514 75 0 4 9 8 28 18 4 2 . 2 3.0 13.5 shell 7.00 7.50 2667 54 0 4 4 4 21 14 5 2 . 0 2.0 11.5 shell 7.50 8.00 2909 55 0 3 7 7 18 10 8 2 . 0 1.9 10.0 shell 8.00 8.50 3059 26 0 0 4 2 9 8 2 0 . 1 0.8 8.7 shell 8.50 9.00 3320 33 1 2 11 2 6 6 4 0 . 1 1.0 7.7 sums . . 24668 1889 3 118 444 265 523 355 140 19 . 22 . . 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 4 MET 6 11 6 3 50.0 -0.2 . 1 5 ILE 6 5 8 1 12.5 -2.5 >sigma 1 6 ALA 3 4 11 2 18.2 -2.1 >sigma 1 7 PRO 5 30 6 0 0.0 -3.3 >sigma 1 8 LEU 7 0 7 0 0.0 -3.3 >sigma 1 9 SER 4 2 8 1 12.5 -2.5 >sigma 1 10 VAL 5 18 8 4 50.0 -0.2 . 1 11 LYS 7 26 12 8 66.7 0.9 . 1 12 ASP 4 15 7 5 71.4 1.2 >sigma 1 13 ASN 6 20 29 12 41.4 -0.7 . 1 14 ASP 4 19 23 11 47.8 -0.3 . 1 15 LYS 7 48 25 12 48.0 -0.3 . 1 16 TRP 10 26 17 11 64.7 0.7 . 1 17 VAL 5 57 26 17 65.4 0.8 . 1 18 ASP 4 14 17 9 52.9 0.0 . 1 19 THR 4 41 34 19 55.9 0.2 . 1 20 HIS 6 48 25 17 68.0 0.9 . 1 21 VAL 5 83 22 16 72.7 1.2 >sigma 1 22 GLY 3 27 22 13 59.1 0.4 . 1 23 LYS 7 52 27 14 51.9 -0.1 . 1 24 THR 4 30 27 14 51.9 -0.1 . 1 25 THR 4 43 24 18 75.0 1.4 >sigma 1 26 GLU 5 40 24 12 50.0 -0.2 . 1 27 ILE 6 105 49 30 61.2 0.5 . 1 28 HIS 6 46 21 16 76.2 1.5 >sigma 1 29 LEU 7 78 51 28 54.9 0.1 . 1 30 LYS 7 29 14 8 57.1 0.3 . 1 31 GLY 3 13 11 5 45.5 -0.4 . 1 32 ASN 6 24 19 5 26.3 -1.6 >sigma 1 33 PRO 5 11 19 4 21.1 -2.0 >sigma 1 34 THR 4 9 11 4 36.4 -1.0 >sigma 1 35 THR 4 13 16 7 43.8 -0.6 . 1 36 GLY 3 8 9 4 44.4 -0.5 . 1 37 TYR 6 26 37 17 45.9 -0.4 . 1 38 MET 6 38 50 16 32.0 -1.3 >sigma 1 39 TRP 10 63 62 26 41.9 -0.7 . 1 40 THR 4 50 36 19 52.8 0.0 . 1 41 ARG 7 86 90 42 46.7 -0.4 . 1 42 VAL 5 68 38 23 60.5 0.5 . 1 43 GLY 3 19 13 9 69.2 1.0 >sigma 1 44 PHE 7 71 46 28 60.9 0.5 . 1 45 VAL 5 73 38 23 60.5 0.5 . 1 46 GLY 3 19 14 7 50.0 -0.2 . 1 47 LYS 7 44 28 15 53.6 0.1 . 1 48 ASP 4 11 8 5 62.5 0.6 . 1 49 VAL 5 49 15 10 66.7 0.9 . 1 50 LEU 7 84 67 33 49.3 -0.2 . 1 51 SER 4 36 31 16 51.6 -0.1 . 1 52 ASP 4 22 16 11 68.8 1.0 . 1 53 GLU 5 30 26 15 57.7 0.3 . 1 54 ILE 6 79 48 35 72.9 1.3 >sigma 1 55 LEU 7 79 66 34 51.5 -0.1 . 1 56 GLU 5 52 41 23 56.1 0.2 . 1 57 VAL 5 73 73 31 42.5 -0.6 . 1 58 VAL 5 53 33 17 51.5 -0.1 . 1 59 CYS 4 36 25 16 64.0 0.7 . 1 60 LYS 7 39 23 11 47.8 -0.3 . 1 61 TYR 6 42 34 12 35.3 -1.1 >sigma 1 62 THR 4 23 15 10 66.7 0.9 . 1 63 PRO 5 18 23 7 30.4 -1.4 >sigma 1 64 THR 4 28 12 9 75.0 1.4 >sigma 1 65 PRO 5 45 8 8 100.0 2.9 >sigma 1 66 SER 4 12 8 6 75.0 1.4 >sigma 1 67 SER 4 5 7 5 71.4 1.2 >sigma 1 68 THR 4 15 11 8 72.7 1.2 >sigma 1 69 PRO 5 33 10 8 80.0 1.7 >sigma 1 70 MET 6 22 9 6 66.7 0.9 . 1 71 VAL 5 13 9 4 44.4 -0.5 . 1 72 GLY 3 8 8 4 50.0 -0.2 . 1 73 VAL 5 24 9 4 44.4 -0.5 . 1 74 GLY 3 11 9 5 55.6 0.2 . 1 75 GLY 3 18 13 8 61.5 0.5 . 1 76 ILE 6 56 32 19 59.4 0.4 . 1 77 TYR 6 67 61 32 52.5 -0.0 . 1 78 VAL 5 85 40 23 57.5 0.3 . 1 79 VAL 5 87 61 24 39.3 -0.8 . 1 80 LEU 7 79 51 29 56.9 0.3 . 1 81 VAL 5 102 66 35 53.0 0.0 . 1 82 LYS 7 48 56 22 39.3 -0.8 . 1 83 PRO 5 58 53 24 45.3 -0.5 . 1 84 ARG 7 47 33 15 45.5 -0.4 . 1 85 LYS 7 59 38 23 60.5 0.5 . 1 86 ARG 7 35 18 13 72.2 1.2 >sigma 1 87 GLY 3 22 10 8 80.0 1.7 >sigma 1 88 HIS 6 14 6 5 83.3 1.9 >sigma 1 89 HIS 6 48 38 15 39.5 -0.8 . 1 90 THR 4 46 30 17 56.7 0.2 . 1 91 LEU 7 103 78 40 51.3 -0.1 . 1 92 GLU 5 37 29 12 41.4 -0.7 . 1 93 LEU 7 112 67 39 58.2 0.3 . 1 94 VAL 5 80 44 28 63.6 0.7 . 1 95 TYR 6 36 50 19 38.0 -0.9 . 1 96 THR 4 41 50 25 50.0 -0.2 . 1 97 ARG 7 36 45 14 31.1 -1.3 >sigma 1 98 PRO 5 48 39 16 41.0 -0.7 . 1 99 PHE 7 23 19 6 31.6 -1.3 >sigma 1 100 GLU 5 20 25 11 44.0 -0.5 . 1 101 GLY 3 17 12 8 66.7 0.9 . 1 102 ILE 6 64 44 25 56.8 0.3 . 1 103 LYS 7 33 31 16 51.6 -0.1 . 1 104 PRO 5 30 15 10 66.7 0.9 . 1 105 GLU 5 29 20 12 60.0 0.5 . 1 106 ASN 6 35 31 17 54.8 0.1 . 1 107 GLU 5 33 26 15 57.7 0.3 . 1 108 ARG 7 46 34 18 52.9 0.0 . 1 109 TYR 6 85 57 33 57.9 0.3 . 1 110 THR 4 22 29 11 37.9 -0.9 . 1 111 LEU 7 106 59 32 54.2 0.1 . 1 112 HIS 6 43 24 12 50.0 -0.2 . 1 113 LEU 7 78 55 23 41.8 -0.7 . 1 114 ASN 6 29 17 10 58.8 0.4 . 1 115 VAL 5 106 52 27 51.9 -0.0 . 1 116 LYS 7 33 11 5 45.5 -0.4 . stop_ save_
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