NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
585142 | 2mbz | 19421 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mbz save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 156 _NOE_completeness_stats.Total_atom_count 2302 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 782 _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 50.2 _NOE_completeness_stats.Constraint_unexpanded_count 1658 _NOE_completeness_stats.Constraint_count 1658 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1909 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 38 _NOE_completeness_stats.Constraint_intraresidue_count 74 _NOE_completeness_stats.Constraint_surplus_count 24 _NOE_completeness_stats.Constraint_observed_count 1522 _NOE_completeness_stats.Constraint_expected_count 1890 _NOE_completeness_stats.Constraint_matched_count 949 _NOE_completeness_stats.Constraint_unmatched_count 573 _NOE_completeness_stats.Constraint_exp_nonobs_count 941 _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 553 747 428 57.3 0.8 . medium-range 578 615 296 48.1 0.3 . long-range 364 473 219 46.3 0.3 . intermolecular 27 55 6 10.9 -1.3 >sigma 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 9 5 0 0 0 0 0 0 5 0 . 0 55.6 55.6 shell 2.00 2.50 132 103 1 3 12 15 4 5 63 0 . 0 78.0 76.6 shell 2.50 3.00 347 264 0 1 20 59 17 23 144 0 . 0 76.1 76.2 shell 3.00 3.50 514 268 0 0 4 19 12 20 213 0 . 0 52.1 63.9 shell 3.50 4.00 888 309 0 0 0 21 5 32 251 0 . 0 34.8 50.2 shell 4.00 4.50 1261 273 0 0 0 0 2 20 245 1 . 5 21.6 38.8 shell 4.50 5.00 1740 211 0 0 0 0 0 12 198 1 . 0 12.1 29.3 shell 5.00 5.50 2259 70 0 0 0 0 0 0 69 1 . 0 3.1 21.0 shell 5.50 6.00 2504 12 0 0 0 0 0 0 10 1 . 1 0.5 15.7 shell 6.00 6.50 2626 4 0 0 0 0 0 0 2 0 . 2 0.2 12.4 shell 6.50 7.00 2984 2 0 0 0 0 0 0 0 0 . 2 0.1 10.0 shell 7.00 7.50 3268 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2 shell 7.50 8.00 3544 0 0 0 0 0 0 0 0 0 . 0 0.0 6.9 shell 8.00 8.50 3797 0 0 0 0 0 0 0 0 0 . 0 0.0 5.9 shell 8.50 9.00 4016 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1 sums . . 29889 1521 1 4 36 114 40 112 1,200 4 . 10 . . 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 2 GLY 3 2 2 2 100.0 2.3 >sigma 1 3 ILE 6 29 41 16 39.0 -0.6 . 1 4 ASN 6 9 8 7 87.5 1.7 >sigma 1 5 LEU 7 55 69 38 55.1 0.2 . 1 6 THR 4 23 20 16 80.0 1.4 >sigma 1 7 PRO 5 18 16 12 75.0 1.1 >sigma 1 8 GLU 5 17 15 9 60.0 0.4 . 1 9 GLU 5 38 46 27 58.7 0.4 . 1 10 LYS 7 32 60 23 38.3 -0.6 . 1 11 PHE 7 22 33 16 48.5 -0.1 . 1 12 GLU 5 16 17 11 64.7 0.6 . 1 13 VAL 5 40 58 31 53.4 0.1 . 1 14 PHE 7 37 45 26 57.8 0.3 . 1 15 GLY 3 19 11 10 90.9 1.9 >sigma 1 16 ASP 4 8 12 6 50.0 -0.0 . 1 17 PHE 7 18 27 13 48.1 -0.1 . 1 18 ASP 4 4 12 2 16.7 -1.6 >sigma 1 19 PRO 5 1 23 0 0.0 -2.4 >sigma 1 20 ASP 4 6 18 5 27.8 -1.1 >sigma 1 21 GLN 7 7 17 5 29.4 -1.0 >sigma 1 22 TYR 6 7 25 4 16.0 -1.7 >sigma 1 23 GLU 5 9 16 6 37.5 -0.6 . 1 24 GLU 5 4 15 4 26.7 -1.2 >sigma 1 25 GLU 5 2 24 2 8.3 -2.0 >sigma 1 26 VAL 5 19 32 10 31.3 -0.9 . 1 27 ARG 7 8 18 7 38.9 -0.6 . 1 28 GLU 5 4 14 4 28.6 -1.1 >sigma 1 29 ARG 7 2 12 2 16.7 -1.6 >sigma 1 30 TRP 10 5 24 2 8.3 -2.0 >sigma 1 31 GLY 3 2 10 2 20.0 -1.5 >sigma 1 32 ASN 6 5 11 5 45.5 -0.3 . 1 33 THR 4 15 26 10 38.5 -0.6 . 1 34 ASP 4 15 11 7 63.6 0.6 . 1 35 ALA 3 23 24 11 45.8 -0.2 . 1 36 TYR 6 19 29 6 20.7 -1.4 >sigma 1 37 ARG 7 17 20 5 25.0 -1.2 >sigma 1 38 GLN 7 19 27 12 44.4 -0.3 . 1 39 SER 4 25 30 12 40.0 -0.5 . 1 40 LYS 7 15 22 7 31.8 -0.9 . 1 41 GLU 5 16 18 8 44.4 -0.3 . 1 42 LYS 7 17 33 14 42.4 -0.4 . 1 43 THR 4 26 29 20 69.0 0.9 . 1 44 ALA 3 15 8 8 100.0 2.3 >sigma 1 45 SER 4 7 7 5 71.4 1.0 . 1 46 TYR 6 26 32 14 43.8 -0.3 . 1 47 THR 4 17 13 10 76.9 1.2 >sigma 1 48 LYS 7 34 44 26 59.1 0.4 . 1 49 GLU 5 13 21 7 33.3 -0.8 . 1 50 ASP 4 18 23 14 60.9 0.5 . 1 51 TRP 10 57 57 36 63.2 0.6 . 1 52 GLN 7 8 28 8 28.6 -1.1 >sigma 1 53 ARG 7 13 23 11 47.8 -0.2 . 1 54 ILE 6 31 36 22 61.1 0.5 . 1 55 GLN 7 17 23 12 52.2 0.1 . 1 56 ASP 4 14 14 10 71.4 1.0 . 1 57 GLU 5 20 20 14 70.0 0.9 . 1 58 ALA 3 21 19 13 68.4 0.8 . 1 59 ASP 4 16 15 10 66.7 0.7 . 1 60 GLU 5 17 19 11 57.9 0.3 . 1 61 LEU 7 36 44 20 45.5 -0.3 . 1 62 THR 4 30 25 16 64.0 0.6 . 1 63 ARG 7 24 22 13 59.1 0.4 . 1 64 ARG 7 30 42 18 42.9 -0.4 . 1 65 PHE 7 46 72 30 41.7 -0.4 . 1 66 VAL 5 55 45 32 71.1 1.0 . 1 67 ALA 3 34 20 19 95.0 2.1 >sigma 1 68 LEU 7 48 40 27 67.5 0.8 . 1 69 MET 6 40 46 29 63.0 0.6 . 1 70 ASP 4 19 11 8 72.7 1.0 >sigma 1 71 ALA 3 17 13 10 76.9 1.2 >sigma 1 72 GLY 3 11 9 6 66.7 0.7 . 1 73 GLU 5 19 18 10 55.6 0.2 . 1 74 PRO 5 18 16 10 62.5 0.5 . 1 75 ALA 3 33 22 21 95.5 2.1 >sigma 1 76 ASP 4 16 17 9 52.9 0.1 . 1 77 SER 4 27 20 12 60.0 0.4 . 1 78 GLU 5 16 15 10 66.7 0.7 . 1 79 GLY 3 15 12 9 75.0 1.1 >sigma 1 80 ALA 3 28 29 18 62.1 0.5 . 1 81 MET 6 50 38 28 73.7 1.1 >sigma 1 82 ASP 4 20 17 12 70.6 0.9 . 1 83 ALA 3 33 31 21 67.7 0.8 . 1 84 ALA 3 36 42 26 61.9 0.5 . 1 85 GLU 5 21 26 12 46.2 -0.2 . 1 86 ASP 4 21 20 14 70.0 0.9 . 1 87 HIS 6 22 32 15 46.9 -0.2 . 1 88 ARG 7 22 45 15 33.3 -0.8 . 1 89 GLN 7 13 23 10 43.5 -0.4 . 1 90 GLY 3 13 13 8 61.5 0.5 . 1 91 ILE 6 28 38 19 50.0 -0.0 . 1 92 ALA 3 20 27 16 59.3 0.4 . 1 93 ARG 7 18 14 8 57.1 0.3 . 1 94 ASN 6 19 26 15 57.7 0.3 . 1 95 HIS 6 15 27 11 40.7 -0.5 . 1 96 TYR 6 28 46 21 45.7 -0.3 . 1 97 ASP 4 8 9 5 55.6 0.2 . 1 98 CYS 4 7 24 5 20.8 -1.4 >sigma 1 99 GLY 3 3 13 3 23.1 -1.3 >sigma 1 100 TYR 6 22 34 14 41.2 -0.5 . 1 101 GLU 5 9 13 8 61.5 0.5 . 1 102 MET 6 19 30 13 43.3 -0.4 . 1 103 HIS 6 22 42 16 38.1 -0.6 . 1 104 THR 4 29 25 18 72.0 1.0 . 1 105 CYS 4 15 14 11 78.6 1.3 >sigma 1 106 LEU 7 19 39 13 33.3 -0.8 . 1 107 GLY 3 13 22 9 40.9 -0.5 . 1 108 GLU 5 10 19 5 26.3 -1.2 >sigma 1 109 MET 6 5 21 4 19.0 -1.5 >sigma 1 110 TYR 6 14 41 9 22.0 -1.4 >sigma 1 111 VAL 5 21 29 14 48.3 -0.1 . 1 112 SER 4 5 15 4 26.7 -1.2 >sigma 1 113 ASP 4 2 14 1 7.1 -2.1 >sigma 1 114 GLU 5 9 11 5 45.5 -0.3 . 1 115 ARG 7 7 20 4 20.0 -1.5 >sigma 1 116 PHE 7 18 45 9 20.0 -1.5 >sigma 1 117 THR 4 29 28 20 71.4 1.0 . 1 118 ARG 7 13 16 8 50.0 -0.0 . 1 119 ASN 6 15 20 12 60.0 0.4 . 1 120 ILE 6 44 43 26 60.5 0.4 . 1 121 ASP 4 30 25 17 68.0 0.8 . 1 122 ALA 3 12 11 8 72.7 1.0 >sigma 1 123 ALA 3 20 19 13 68.4 0.8 . 1 124 LYS 7 38 58 24 41.4 -0.5 . 1 125 PRO 5 13 17 9 52.9 0.1 . 1 126 GLY 3 9 12 6 50.0 -0.0 . 1 127 LEU 7 45 59 23 39.0 -0.6 . 1 128 ALA 3 28 36 19 52.8 0.1 . 1 129 ALA 3 19 20 12 60.0 0.4 . 1 130 TYR 6 37 34 24 70.6 0.9 . 1 131 MET 6 34 35 17 48.6 -0.1 . 1 132 ARG 7 39 53 22 41.5 -0.5 . 1 133 ASP 4 29 23 18 78.3 1.3 >sigma 1 134 ALA 3 37 28 22 78.6 1.3 >sigma 1 135 ILE 6 48 53 29 54.7 0.2 . 1 136 LEU 7 34 32 20 62.5 0.5 . 1 137 ALA 3 29 23 18 78.3 1.3 >sigma 1 138 ASN 6 39 40 24 60.0 0.4 . 1 139 ALA 3 34 24 20 83.3 1.5 >sigma 1 140 VAL 5 30 27 18 66.7 0.7 . 1 141 ARG 7 23 20 13 65.0 0.7 . 1 142 HIS 6 17 19 10 52.6 0.1 . 1 143 THR 4 16 13 8 61.5 0.5 . 1 144 PRO 5 5 4 2 50.0 -0.0 . 2 1 SER 4 0 8 0 0.0 -2.4 >sigma 2 3 VAL 5 18 23 8 34.8 -0.8 . 2 4 GLY 3 11 17 3 17.6 -1.6 >sigma 2 6 ALA 3 10 14 2 14.3 -1.7 >sigma 2 8 ALA 3 22 17 9 52.9 0.1 . 2 11 ALA 3 0 4 0 0.0 -2.4 >sigma stop_ save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 6:08:35 AM GMT (wattos1)