NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
533924 | 2l02 | 17026 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l02 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 164 _NOE_completeness_stats.Total_atom_count 2589 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 906 _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 43.9 _NOE_completeness_stats.Constraint_unexpanded_count 2073 _NOE_completeness_stats.Constraint_count 2073 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2125 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 290 _NOE_completeness_stats.Constraint_surplus_count 96 _NOE_completeness_stats.Constraint_observed_count 1687 _NOE_completeness_stats.Constraint_expected_count 2056 _NOE_completeness_stats.Constraint_matched_count 903 _NOE_completeness_stats.Constraint_unmatched_count 784 _NOE_completeness_stats.Constraint_exp_nonobs_count 1153 _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 540 682 329 48.2 0.6 . medium-range 564 466 222 47.6 0.6 . long-range 545 758 322 42.5 0.2 . intermolecular 38 150 30 20.0 -1.4 >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 6 6 0 0 0 4 2 0 0 0 . 0 100.0 100.0 shell 2.00 2.50 163 84 0 0 2 12 24 29 10 6 . 1 51.5 53.3 shell 2.50 3.00 400 242 0 0 0 13 62 103 36 20 . 8 60.5 58.3 shell 3.00 3.50 520 238 0 0 0 4 29 56 79 46 . 24 45.8 52.3 shell 3.50 4.00 967 333 0 0 0 9 18 58 121 76 . 51 34.4 43.9 shell 4.00 4.50 1347 360 0 0 0 0 7 40 67 94 . 152 26.7 37.1 shell 4.50 5.00 1954 235 0 0 0 0 2 12 27 67 . 127 12.0 28.0 shell 5.00 5.50 2470 137 0 0 0 0 0 2 22 35 . 78 5.5 20.9 shell 5.50 6.00 2853 42 0 0 0 0 0 3 3 13 . 23 1.5 15.7 shell 6.00 6.50 3281 9 0 0 0 0 0 0 0 1 . 8 0.3 12.1 shell 6.50 7.00 3587 1 0 0 0 0 0 0 0 0 . 1 0.0 9.6 shell 7.00 7.50 3984 0 0 0 0 0 0 0 0 0 . 0 0.0 7.8 shell 7.50 8.00 4169 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6 shell 8.00 8.50 4614 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6 shell 8.50 9.00 4813 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8 sums . . 35128 1687 0 0 2 42 144 303 365 358 . 473 . . 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 7 9 4 44.4 0.1 . 1 2 ASP 4 11 14 7 50.0 0.4 . 1 3 LYS 7 14 25 8 32.0 -0.6 . 1 4 LYS 7 7 13 3 23.1 -1.1 >sigma 1 5 ILE 6 39 31 18 58.1 0.8 . 1 6 VAL 5 46 41 20 48.8 0.3 . 1 7 GLY 3 18 16 8 50.0 0.4 . 1 8 ALA 3 14 11 6 54.5 0.7 . 1 9 ASN 6 31 24 18 75.0 1.8 >sigma 1 10 ALA 3 23 31 18 58.1 0.8 . 1 11 GLY 3 6 12 5 41.7 -0.1 . 1 12 LYS 7 30 35 20 57.1 0.8 . 1 13 VAL 5 25 53 17 32.1 -0.6 . 1 14 TRP 10 49 43 30 69.8 1.5 >sigma 1 15 HIS 6 17 16 10 62.5 1.1 >sigma 1 16 ALA 3 16 21 8 38.1 -0.3 . 1 17 LEU 7 32 44 18 40.9 -0.1 . 1 18 ASN 6 13 13 8 61.5 1.0 >sigma 1 19 GLU 5 5 13 3 23.1 -1.1 >sigma 1 20 ALA 3 12 13 7 53.8 0.6 . 1 21 ASP 4 11 21 9 42.9 0.0 . 1 22 GLY 3 10 16 8 50.0 0.4 . 1 23 ILE 6 28 42 20 47.6 0.3 . 1 24 SER 4 10 22 7 31.8 -0.6 . 1 25 ILE 6 31 54 18 33.3 -0.5 . 1 26 PRO 5 17 29 13 44.8 0.1 . 1 27 GLU 5 26 28 13 46.4 0.2 . 1 28 LEU 7 39 64 22 34.4 -0.5 . 1 29 ALA 3 37 33 23 69.7 1.5 >sigma 1 30 ARG 7 16 16 7 43.8 0.1 . 1 31 LYS 7 21 32 12 37.5 -0.3 . 1 32 VAL 5 46 54 26 48.1 0.3 . 1 33 ASN 6 8 8 2 25.0 -1.0 . 1 34 LEU 7 49 42 27 64.3 1.2 >sigma 1 35 SER 4 15 17 8 47.1 0.2 . 1 36 VAL 5 37 36 22 61.1 1.0 >sigma 1 37 GLU 5 26 32 16 50.0 0.4 . 1 38 SER 4 25 26 10 38.5 -0.2 . 1 39 THR 4 38 40 20 50.0 0.4 . 1 40 ALA 3 31 31 17 54.8 0.7 . 1 41 LEU 7 35 51 19 37.3 -0.3 . 1 42 ALA 3 31 31 15 48.4 0.3 . 1 43 VAL 5 24 55 12 21.8 -1.1 >sigma 1 44 GLY 3 18 24 10 41.7 -0.1 . 1 45 TRP 10 39 47 22 46.8 0.2 . 1 46 LEU 7 50 65 33 50.8 0.4 . 1 47 ALA 3 33 28 20 71.4 1.6 >sigma 1 48 ARG 7 16 43 10 23.3 -1.1 >sigma 1 49 GLU 5 22 25 10 40.0 -0.1 . 1 50 ASN 6 10 14 5 35.7 -0.4 . 1 51 LYS 7 40 41 20 48.8 0.3 . 1 52 VAL 5 32 50 21 42.0 -0.0 . 1 53 VAL 5 39 25 16 64.0 1.2 >sigma 1 54 ILE 6 25 44 5 11.4 -1.7 >sigma 1 55 GLU 5 30 22 9 40.9 -0.1 . 1 56 ARG 7 35 23 12 52.2 0.5 . 1 57 LYS 7 24 20 5 25.0 -1.0 . 1 58 ASN 6 21 6 3 50.0 0.4 . 1 59 GLY 3 10 8 3 37.5 -0.3 . 1 60 LEU 7 22 9 6 66.7 1.3 >sigma 1 61 ILE 6 29 39 15 38.5 -0.2 . 1 62 GLU 5 10 17 5 29.4 -0.7 . 1 63 ILE 6 9 45 6 13.3 -1.6 >sigma 1 64 TYR 6 30 42 19 45.2 0.1 . 1 65 ASN 6 22 17 10 58.8 0.9 . 1 66 GLU 5 19 18 11 61.1 1.0 >sigma 1 67 GLY 3 8 8 5 62.5 1.1 >sigma 1 68 HIS 6 10 9 5 55.6 0.7 . 1 69 PHE 7 15 13 6 46.2 0.2 . 1 70 ASP 4 4 8 3 37.5 -0.3 . 1 71 PHE 7 5 7 2 28.6 -0.8 . 1 72 SER 4 5 7 3 42.9 0.0 . 1 73 PHE 7 7 10 6 60.0 1.0 . 1 74 GLY 3 4 8 4 50.0 0.4 . 1 75 LEU 7 9 8 5 62.5 1.1 >sigma 1 76 GLU 5 6 8 3 37.5 -0.3 . 1 77 HIS 6 0 7 0 0.0 -2.3 >sigma 1 78 HIS 6 0 5 0 0.0 -2.3 >sigma 1 79 HIS 6 0 5 0 0.0 -2.3 >sigma 1 80 HIS 6 0 7 0 0.0 -2.3 >sigma 1 81 HIS 6 0 8 0 0.0 -2.3 >sigma 1 82 HIS 6 0 4 0 0.0 -2.3 >sigma 2 1 MET 6 7 8 4 50.0 0.4 . 2 2 ASP 4 11 16 7 43.8 0.1 . 2 3 LYS 7 14 23 7 30.4 -0.7 . 2 4 LYS 7 7 13 3 23.1 -1.1 >sigma 2 5 ILE 6 39 33 19 57.6 0.8 . 2 6 VAL 5 46 40 18 45.0 0.1 . 2 7 GLY 3 18 15 7 46.7 0.2 . 2 8 ALA 3 14 11 6 54.5 0.7 . 2 9 ASN 6 31 25 18 72.0 1.6 >sigma 2 10 ALA 3 23 31 18 58.1 0.8 . 2 11 GLY 3 6 11 5 45.5 0.2 . 2 12 LYS 7 30 34 19 55.9 0.7 . 2 13 VAL 5 25 54 17 31.5 -0.6 . 2 14 TRP 10 49 49 32 65.3 1.2 >sigma 2 15 HIS 6 17 16 10 62.5 1.1 >sigma 2 16 ALA 3 16 23 8 34.8 -0.4 . 2 17 LEU 7 32 44 17 38.6 -0.2 . 2 18 ASN 6 13 13 8 61.5 1.0 >sigma 2 19 GLU 5 5 14 3 21.4 -1.2 >sigma 2 20 ALA 3 12 13 7 53.8 0.6 . 2 21 ASP 4 11 20 8 40.0 -0.1 . 2 22 GLY 3 10 16 8 50.0 0.4 . 2 23 ILE 6 30 44 22 50.0 0.4 . 2 24 SER 4 10 22 7 31.8 -0.6 . 2 25 ILE 6 31 56 18 32.1 -0.6 . 2 26 PRO 5 17 29 13 44.8 0.1 . 2 27 GLU 5 26 27 13 48.1 0.3 . 2 28 LEU 7 42 65 22 33.8 -0.5 . 2 29 ALA 3 37 33 23 69.7 1.5 >sigma 2 30 ARG 7 16 17 7 41.2 -0.1 . 2 31 LYS 7 21 34 13 38.2 -0.2 . 2 32 VAL 5 46 58 28 48.3 0.3 . 2 33 ASN 6 8 8 2 25.0 -1.0 . 2 34 LEU 7 49 42 26 61.9 1.1 >sigma 2 35 SER 4 15 17 8 47.1 0.2 . 2 36 VAL 5 37 36 22 61.1 1.0 >sigma 2 37 GLU 5 26 31 16 51.6 0.5 . 2 38 SER 4 25 26 11 42.3 -0.0 . 2 39 THR 4 39 41 20 48.8 0.3 . 2 40 ALA 3 31 30 16 53.3 0.6 . 2 41 LEU 7 35 49 17 34.7 -0.4 . 2 42 ALA 3 31 31 15 48.4 0.3 . 2 43 VAL 5 24 53 11 20.8 -1.2 >sigma 2 44 GLY 3 18 25 10 40.0 -0.1 . 2 45 TRP 10 39 42 20 47.6 0.3 . 2 46 LEU 7 50 61 30 49.2 0.4 . 2 47 ALA 3 33 26 19 73.1 1.7 >sigma 2 48 ARG 7 16 43 10 23.3 -1.1 >sigma 2 49 GLU 5 22 27 11 40.7 -0.1 . 2 50 ASN 6 10 15 5 33.3 -0.5 . 2 51 LYS 7 40 40 21 52.5 0.5 . 2 52 VAL 5 32 50 21 42.0 -0.0 . 2 53 VAL 5 39 27 21 77.8 1.9 >sigma 2 54 ILE 6 25 38 2 5.3 -2.1 >sigma 2 55 GLU 5 30 25 12 48.0 0.3 . 2 56 ARG 7 35 23 12 52.2 0.5 . 2 57 LYS 7 24 25 6 24.0 -1.0 >sigma 2 58 ASN 6 21 9 6 66.7 1.3 >sigma 2 59 GLY 3 10 8 3 37.5 -0.3 . 2 60 LEU 7 22 10 7 70.0 1.5 >sigma 2 61 ILE 6 29 38 14 36.8 -0.3 . 2 62 GLU 5 10 18 4 22.2 -1.1 >sigma 2 63 ILE 6 9 43 5 11.6 -1.7 >sigma 2 64 TYR 6 30 45 23 51.1 0.5 . 2 65 ASN 6 22 19 10 52.6 0.5 . 2 66 GLU 5 19 17 11 64.7 1.2 >sigma 2 67 GLY 3 8 8 5 62.5 1.1 >sigma 2 68 HIS 6 10 9 5 55.6 0.7 . 2 69 PHE 7 15 14 8 57.1 0.8 . 2 70 ASP 4 4 8 3 37.5 -0.3 . 2 71 PHE 7 5 8 3 37.5 -0.3 . 2 72 SER 4 5 7 4 57.1 0.8 . 2 73 PHE 7 7 8 5 62.5 1.1 >sigma 2 74 GLY 3 4 8 4 50.0 0.4 . 2 75 LEU 7 9 7 4 57.1 0.8 . 2 76 GLU 5 6 7 3 42.9 0.0 . 2 77 HIS 6 0 7 0 0.0 -2.3 >sigma 2 78 HIS 6 0 5 0 0.0 -2.3 >sigma 2 79 HIS 6 0 4 0 0.0 -2.3 >sigma 2 80 HIS 6 0 6 0 0.0 -2.3 >sigma 2 81 HIS 6 0 6 0 0.0 -2.3 >sigma 2 82 HIS 6 0 3 0 0.0 -2.3 >sigma stop_ save_
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