NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
425680 | 2go0 | 6231 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2go0 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 137 _NOE_completeness_stats.Total_atom_count 2069 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 736 _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 32.6 _NOE_completeness_stats.Constraint_unexpanded_count 1151 _NOE_completeness_stats.Constraint_count 1152 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1977 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 113 _NOE_completeness_stats.Constraint_intraresidue_count 115 _NOE_completeness_stats.Constraint_surplus_count 5 _NOE_completeness_stats.Constraint_observed_count 919 _NOE_completeness_stats.Constraint_expected_count 1972 _NOE_completeness_stats.Constraint_matched_count 643 _NOE_completeness_stats.Constraint_unmatched_count 276 _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 377 552 271 49.1 1.0 >sigma medium-range 159 363 99 27.3 -0.5 . long-range 383 1057 273 25.8 -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 25 17 0 2 3 1 0 0 11 0 . 0 68.0 68.0 shell 2.00 2.50 245 125 11 38 23 5 5 2 39 2 . 0 51.0 52.6 shell 2.50 3.00 368 151 1 24 23 10 7 4 74 8 . 0 41.0 45.9 shell 3.00 3.50 511 159 0 0 7 34 21 3 86 8 . 0 31.1 39.3 shell 3.50 4.00 823 191 0 0 1 34 38 11 93 14 . 0 23.2 32.6 shell 4.00 4.50 1282 158 0 0 0 2 14 27 91 23 . 1 12.3 24.6 shell 4.50 5.00 1812 95 0 0 0 0 2 9 66 18 . 0 5.2 17.7 shell 5.00 5.50 2029 23 0 0 0 0 0 0 14 9 . 0 1.1 13.0 shell 5.50 6.00 2382 0 0 0 0 0 0 0 0 0 . 0 0.0 9.7 shell 6.00 6.50 2706 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 shell 6.50 7.00 3096 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 shell 7.00 7.50 3320 0 0 0 0 0 0 0 0 0 . 0 0.0 4.9 shell 7.50 8.00 3747 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1 shell 8.00 8.50 4024 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 shell 8.50 9.00 4343 0 0 0 0 0 0 0 0 0 . 0 0.0 3.0 sums . . 30713 919 12 64 57 86 87 56 474 82 . 1 . . 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 ARG 7 3 3 2 66.7 2.0 >sigma 1 2 CYS 4 5 9 3 33.3 -0.3 . 1 3 PRO 5 5 23 2 8.7 -2.0 >sigma 1 4 LYS 7 8 8 3 37.5 0.0 . 1 5 GLY 3 6 6 4 66.7 2.0 >sigma 1 6 SER 4 16 25 9 36.0 -0.1 . 1 7 LYS 7 17 27 8 29.6 -0.5 . 1 8 ALA 3 10 12 5 41.7 0.3 . 1 9 TYR 6 9 27 6 22.2 -1.0 >sigma 1 10 GLY 3 5 9 4 44.4 0.5 . 1 11 SER 4 5 13 5 38.5 0.1 . 1 12 HIS 6 15 35 10 28.6 -0.6 . 1 13 CYS 4 8 22 6 27.3 -0.7 . 1 14 TYR 6 23 48 16 33.3 -0.3 . 1 15 ALA 3 14 26 13 50.0 0.9 . 1 16 LEU 7 19 54 16 29.6 -0.5 . 1 17 PHE 7 14 28 9 32.1 -0.4 . 1 18 LEU 7 12 26 11 42.3 0.3 . 1 19 SER 4 9 16 5 31.3 -0.4 . 1 20 PRO 5 12 24 6 25.0 -0.8 . 1 21 LYS 7 22 45 13 28.9 -0.6 . 1 22 SER 4 23 33 16 48.5 0.8 . 1 23 TRP 10 19 60 14 23.3 -1.0 . 1 24 THR 4 15 26 10 38.5 0.1 . 1 25 ASP 4 16 29 13 44.8 0.5 . 1 26 ALA 3 20 40 14 35.0 -0.2 . 1 27 ASP 4 18 26 12 46.2 0.6 . 1 28 LEU 7 10 14 5 35.7 -0.1 . 1 29 ALA 3 13 23 11 47.8 0.7 . 1 30 CYS 4 15 29 10 34.5 -0.2 . 1 31 GLN 7 13 24 12 50.0 0.9 . 1 32 LYS 7 13 17 9 52.9 1.1 >sigma 1 33 ARG 7 13 37 9 24.3 -0.9 . 1 34 PRO 5 5 18 3 16.7 -1.4 >sigma 1 35 SER 4 6 4 3 75.0 2.6 >sigma 1 36 GLY 3 14 21 10 47.6 0.7 . 1 37 ASN 6 12 25 9 36.0 -0.1 . 1 38 LEU 7 31 60 23 38.3 0.1 . 1 39 VAL 5 16 61 14 23.0 -1.0 . 1 40 SER 4 7 27 3 11.1 -1.8 >sigma 1 41 VAL 5 12 53 9 17.0 -1.4 >sigma 1 42 LEU 7 21 44 15 34.1 -0.2 . 1 43 SER 4 17 25 14 56.0 1.3 >sigma 1 44 GLY 3 12 11 6 54.5 1.2 >sigma 1 45 ALA 3 11 17 9 52.9 1.1 >sigma 1 46 GLU 5 18 37 13 35.1 -0.2 . 1 47 GLY 3 15 20 10 50.0 0.9 . 1 48 SER 4 8 17 6 35.3 -0.1 . 1 49 PHE 7 13 34 9 26.5 -0.7 . 1 50 VAL 5 12 55 8 14.5 -1.6 >sigma 1 51 SER 4 16 29 11 37.9 0.0 . 1 52 SER 4 13 16 9 56.3 1.3 >sigma 1 53 LEU 7 21 60 18 30.0 -0.5 . 1 54 VAL 5 29 55 25 45.5 0.5 . 1 55 LYS 7 13 27 9 33.3 -0.3 . 1 56 SER 4 7 9 5 55.6 1.2 >sigma 1 57 ILE 6 22 53 18 34.0 -0.2 . 1 58 GLY 3 10 13 6 46.2 0.6 . 1 59 ASN 6 6 7 5 71.4 2.3 >sigma 1 60 SER 4 7 7 5 71.4 2.3 >sigma 1 61 TYR 6 21 25 10 40.0 0.2 . 1 62 SER 4 13 25 11 44.0 0.4 . 1 63 TYR 6 23 44 16 36.4 -0.1 . 1 64 VAL 5 30 62 23 37.1 -0.0 . 1 65 TRP 10 31 88 19 21.6 -1.1 >sigma 1 66 ILE 6 31 63 20 31.7 -0.4 . 1 67 GLY 3 18 24 11 45.8 0.6 . 1 68 LEU 7 30 53 18 34.0 -0.2 . 1 69 HIS 6 17 29 8 27.6 -0.7 . 1 70 ASP 4 10 25 7 28.0 -0.6 . 1 71 PRO 5 6 37 5 13.5 -1.6 >sigma 1 72 THR 4 11 30 8 26.7 -0.7 . 1 73 GLN 7 8 11 6 54.5 1.2 >sigma 1 74 GLY 3 4 6 3 50.0 0.9 . 1 75 THR 4 8 8 6 75.0 2.6 >sigma 1 76 GLU 5 7 27 5 18.5 -1.3 >sigma 1 77 PRO 5 4 11 2 18.2 -1.3 >sigma 1 78 ASN 6 11 13 7 53.8 1.1 >sigma 1 79 GLY 3 11 23 7 30.4 -0.5 . 1 80 GLU 5 12 14 7 50.0 0.9 . 1 81 GLY 3 10 14 7 50.0 0.9 . 1 82 TRP 10 14 34 13 38.2 0.1 . 1 83 GLU 5 17 30 10 33.3 -0.3 . 1 84 TRP 10 25 74 17 23.0 -1.0 . 1 85 SER 4 14 16 7 43.8 0.4 . 1 86 SER 4 10 19 6 31.6 -0.4 . 1 87 SER 4 9 33 5 15.2 -1.5 >sigma 1 88 ASP 4 11 16 9 56.3 1.3 >sigma 1 89 VAL 5 4 17 4 23.5 -0.9 . 1 90 MET 6 10 22 8 36.4 -0.1 . 1 91 ASN 6 10 19 6 31.6 -0.4 . 1 92 TYR 6 20 45 15 33.3 -0.3 . 1 93 PHE 7 7 19 3 15.8 -1.5 >sigma 1 94 ALA 3 10 22 7 31.8 -0.4 . 1 95 TRP 10 11 27 7 25.9 -0.8 . 1 96 GLU 5 14 32 13 40.6 0.2 . 1 97 ARG 7 10 21 9 42.9 0.4 . 1 98 ASN 6 11 14 8 57.1 1.3 >sigma 1 99 PRO 5 13 31 12 38.7 0.1 . 1 100 SER 4 11 17 9 52.9 1.1 >sigma 1 101 THR 4 10 14 8 57.1 1.3 >sigma 1 102 ILE 6 18 29 13 44.8 0.5 . 1 103 SER 4 6 5 4 80.0 2.9 >sigma 1 104 SER 4 2 4 2 50.0 0.9 . 1 105 PRO 5 7 30 6 20.0 -1.2 >sigma 1 106 GLY 3 10 13 6 46.2 0.6 . 1 107 HIS 6 11 14 7 50.0 0.9 . 1 108 CYS 4 13 28 11 39.3 0.1 . 1 109 ALA 3 18 30 12 40.0 0.2 . 1 110 SER 4 19 34 12 35.3 -0.1 . 1 111 LEU 7 28 70 21 30.0 -0.5 . 1 112 SER 4 15 22 9 40.9 0.2 . 1 113 ARG 7 18 39 12 30.8 -0.5 . 1 114 SER 4 10 16 7 43.8 0.4 . 1 115 THR 4 11 28 8 28.6 -0.6 . 1 116 ALA 3 8 21 6 28.6 -0.6 . 1 117 PHE 7 18 61 11 18.0 -1.3 >sigma 1 118 LEU 7 10 21 6 28.6 -0.6 . 1 119 ARG 7 15 35 12 34.3 -0.2 . 1 120 TRP 10 20 62 16 25.8 -0.8 . 1 121 LYS 7 14 27 9 33.3 -0.3 . 1 122 ASP 4 13 19 8 42.1 0.3 . 1 123 TYR 6 14 36 6 16.7 -1.4 >sigma 1 124 ASN 6 8 21 4 19.0 -1.3 >sigma 1 125 CYS 4 12 17 8 47.1 0.7 . 1 126 ASN 6 10 17 10 58.8 1.5 >sigma 1 127 VAL 5 4 32 4 12.5 -1.7 >sigma 1 128 ARG 7 14 38 10 26.3 -0.8 . 1 129 LEU 7 25 55 17 30.9 -0.4 . 1 130 PRO 5 12 42 8 19.0 -1.3 >sigma 1 131 TYR 6 18 57 14 24.6 -0.9 . 1 132 VAL 5 21 65 15 23.1 -1.0 . 1 133 CYS 4 10 23 7 30.4 -0.5 . 1 134 LYS 7 14 49 10 20.4 -1.2 >sigma 1 135 PHE 7 18 58 14 24.1 -0.9 . 1 136 THR 4 14 19 10 52.6 1.0 >sigma 1 137 ASP 4 4 4 3 75.0 2.6 >sigma stop_ save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 10:46:09 AM GMT (wattos1)