NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
476975 | 2l1n | 17090 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l1n save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 120 _NOE_completeness_stats.Total_atom_count 1941 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 682 _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 52.9 _NOE_completeness_stats.Constraint_unexpanded_count 2101 _NOE_completeness_stats.Constraint_count 2101 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1842 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 486 _NOE_completeness_stats.Constraint_surplus_count 68 _NOE_completeness_stats.Constraint_observed_count 1547 _NOE_completeness_stats.Constraint_expected_count 1781 _NOE_completeness_stats.Constraint_matched_count 942 _NOE_completeness_stats.Constraint_unmatched_count 605 _NOE_completeness_stats.Constraint_exp_nonobs_count 839 _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 556 549 337 61.4 0.7 . medium-range 520 509 295 58.0 0.3 . long-range 471 723 310 42.9 -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 6 6 0 0 3 0 1 1 1 0 . 0 100.0 100.0 shell 2.00 2.50 145 107 0 16 40 29 14 5 3 0 . 0 73.8 74.8 shell 2.50 3.00 353 262 0 6 68 97 48 27 12 4 . 0 74.2 74.4 shell 3.00 3.50 485 252 0 1 25 76 78 51 18 3 . 0 52.0 63.4 shell 3.50 4.00 792 315 0 0 6 58 119 85 41 6 . 0 39.8 52.9 shell 4.00 4.50 1168 334 0 0 1 4 92 147 76 14 . 0 28.6 43.3 shell 4.50 5.00 1628 177 0 0 0 3 5 90 68 11 . 0 10.9 31.7 shell 5.00 5.50 1996 80 0 0 0 0 2 11 49 18 . 0 4.0 23.3 shell 5.50 6.00 2294 9 0 0 0 0 0 3 2 4 . 0 0.4 17.4 shell 6.00 6.50 2481 5 0 0 0 0 0 0 2 3 . 0 0.2 13.6 shell 6.50 7.00 2739 0 0 0 0 0 0 0 0 0 . 0 0.0 11.0 shell 7.00 7.50 3044 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0 shell 7.50 8.00 3334 0 0 0 0 0 0 0 0 0 . 0 0.0 7.6 shell 8.00 8.50 3458 0 0 0 0 0 0 0 0 0 . 0 0.0 6.5 shell 8.50 9.00 3750 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6 sums . . 27673 1547 0 23 143 267 359 420 272 63 . 0 . . 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 12 25 6 24.0 -2.1 >sigma 1 2 GLY 3 12 10 6 60.0 0.3 . 1 3 ILE 6 27 33 15 45.5 -0.7 . 1 4 THR 4 15 10 5 50.0 -0.4 . 1 5 ILE 6 27 50 13 26.0 -2.0 >sigma 1 6 THR 4 30 17 14 82.4 1.8 >sigma 1 7 ASP 4 19 17 11 64.7 0.6 . 1 8 GLU 5 21 16 12 75.0 1.3 >sigma 1 9 LEU 7 26 24 13 54.2 -0.1 . 1 10 LEU 7 23 54 15 27.8 -1.9 >sigma 1 11 TRP 10 57 49 32 65.3 0.7 . 1 12 ALA 3 25 30 17 56.7 0.1 . 1 13 ILE 6 36 55 22 40.0 -1.0 >sigma 1 14 LEU 7 39 50 24 48.0 -0.5 . 1 15 LYS 7 16 24 12 50.0 -0.4 . 1 16 ASP 4 5 7 2 28.6 -1.8 >sigma 1 17 GLU 5 15 20 10 50.0 -0.4 . 1 18 LEU 7 43 55 26 47.3 -0.6 . 1 19 SER 4 18 22 13 59.1 0.2 . 1 20 ASP 4 17 18 10 55.6 -0.0 . 1 21 ALA 3 18 13 9 69.2 0.9 . 1 22 GLU 5 21 29 14 48.3 -0.5 . 1 23 ALA 3 32 38 22 57.9 0.2 . 1 24 ASN 6 42 34 21 61.8 0.4 . 1 25 ALA 3 31 18 14 77.8 1.5 >sigma 1 26 LEU 7 38 42 20 47.6 -0.5 . 1 27 VAL 5 56 55 33 60.0 0.3 . 1 28 TRP 10 50 51 29 56.9 0.1 . 1 29 GLN 7 41 33 19 57.6 0.1 . 1 30 ALA 3 35 28 15 53.6 -0.1 . 1 31 LEU 7 37 45 24 53.3 -0.2 . 1 32 GLY 3 19 22 10 45.5 -0.7 . 1 33 TYR 6 24 51 17 33.3 -1.5 >sigma 1 34 VAL 5 22 26 8 30.8 -1.7 >sigma 1 35 TRP 10 47 38 27 71.1 1.0 >sigma 1 36 ASP 4 25 21 14 66.7 0.7 . 1 37 GLU 5 27 17 15 88.2 2.2 >sigma 1 38 ALA 3 20 13 11 84.6 2.0 >sigma 1 39 GLN 7 20 18 11 61.1 0.4 . 1 40 SER 4 23 15 13 86.7 2.1 >sigma 1 41 CYS 4 23 14 11 78.6 1.6 >sigma 1 42 TRP 10 39 43 24 55.8 0.0 . 1 43 LYS 7 27 36 19 52.8 -0.2 . 1 44 THR 4 28 31 20 64.5 0.6 . 1 45 ASP 4 21 18 11 61.1 0.4 . 1 46 LEU 7 18 32 10 31.3 -1.6 >sigma 1 47 VAL 5 44 48 26 54.2 -0.1 . 1 48 ALA 3 24 13 11 84.6 2.0 >sigma 1 49 PRO 5 15 18 10 55.6 -0.0 . 1 50 GLU 5 18 24 12 50.0 -0.4 . 1 51 TRP 10 58 65 35 53.8 -0.1 . 1 52 ARG 7 31 45 23 51.1 -0.3 . 1 53 GLN 7 13 17 6 35.3 -1.4 >sigma 1 54 ASP 4 16 13 8 61.5 0.4 . 1 55 TYR 6 33 33 19 57.6 0.1 . 1 56 PRO 5 12 10 6 60.0 0.3 . 1 57 GLU 5 14 17 8 47.1 -0.6 . 1 58 PRO 5 18 20 11 55.0 -0.0 . 1 59 PRO 5 27 34 16 47.1 -0.6 . 1 60 ASP 4 15 13 8 61.5 0.4 . 1 61 PHE 7 43 50 25 50.0 -0.4 . 1 62 ILE 6 37 43 25 58.1 0.2 . 1 63 ALA 3 17 14 12 85.7 2.0 >sigma 1 64 SER 4 15 17 8 47.1 -0.6 . 1 65 ARG 7 12 17 7 41.2 -1.0 . 1 66 PRO 5 9 16 8 50.0 -0.4 . 1 67 ALA 3 23 34 17 50.0 -0.4 . 1 68 THR 4 21 30 16 53.3 -0.2 . 1 69 VAL 5 26 22 19 86.4 2.1 >sigma 1 70 LYS 7 26 46 21 45.7 -0.7 . 1 71 LEU 7 44 61 28 45.9 -0.7 . 1 72 THR 4 26 23 16 69.6 0.9 . 1 73 ARG 7 16 19 12 63.2 0.5 . 1 74 SER 4 15 16 7 43.8 -0.8 . 1 75 ILE 6 46 55 34 61.8 0.4 . 1 76 PRO 5 23 28 15 53.6 -0.1 . 1 77 ALA 3 15 17 10 58.8 0.2 . 1 78 PRO 5 18 18 12 66.7 0.7 . 1 79 TYR 6 50 52 30 57.7 0.1 . 1 80 LYS 7 22 28 12 42.9 -0.9 . 1 81 GLN 7 15 15 6 40.0 -1.0 >sigma 1 82 LEU 7 42 61 29 47.5 -0.5 . 1 83 LEU 7 31 55 24 43.6 -0.8 . 1 84 LYS 7 20 23 12 52.2 -0.2 . 1 85 GLU 5 17 23 12 52.2 -0.2 . 1 86 GLU 5 20 27 14 51.9 -0.2 . 1 87 LEU 7 39 54 25 46.3 -0.6 . 1 88 GLY 3 6 13 5 38.5 -1.2 >sigma 1 89 PHE 7 49 54 28 51.9 -0.2 . 1 90 ALA 3 14 13 6 46.2 -0.6 . 1 91 GLY 3 6 10 4 40.0 -1.0 >sigma 1 92 TYR 6 32 46 27 58.7 0.2 . 1 93 SER 4 17 16 11 68.8 0.9 . 1 94 ILE 6 25 24 17 70.8 1.0 >sigma 1 95 ASN 6 22 16 13 81.3 1.7 >sigma 1 96 GLU 5 27 27 17 63.0 0.5 . 1 97 LEU 7 26 32 17 53.1 -0.2 . 1 98 VAL 5 29 34 21 61.8 0.4 . 1 99 PRO 5 9 14 7 50.0 -0.4 . 1 100 ARG 7 16 18 8 44.4 -0.7 . 1 101 LYS 7 30 48 25 52.1 -0.2 . 1 102 THR 4 24 23 18 78.3 1.5 >sigma 1 103 ARG 7 12 17 8 47.1 -0.6 . 1 104 ARG 7 13 27 11 40.7 -1.0 . 1 105 ALA 3 26 22 14 63.6 0.5 . 1 106 THR 4 16 18 11 61.1 0.4 . 1 107 MET 6 36 39 27 69.2 0.9 . 1 108 THR 4 23 41 14 34.1 -1.4 >sigma 1 109 ASN 6 40 35 24 68.6 0.9 . 1 110 TRP 10 71 63 42 66.7 0.7 . 1 111 LEU 7 25 61 18 29.5 -1.8 >sigma 1 112 LEU 7 31 59 12 20.3 -2.4 >sigma 1 113 ALA 3 32 29 22 75.9 1.4 >sigma 1 114 TYR 6 30 32 19 59.4 0.3 . 1 115 ARG 7 24 42 13 31.0 -1.7 >sigma 1 116 ARG 7 28 36 19 52.8 -0.2 . 1 117 SER 4 19 12 8 66.7 0.7 . 1 118 GLN 7 20 21 11 52.4 -0.2 . 1 119 GLN 7 16 17 11 64.7 0.6 . 1 120 ASP 4 7 2 2 100.0 3.0 >sigma stop_ save_
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