NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
457324 | 2kqm | 16606 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kqm save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 220 _NOE_completeness_stats.Total_atom_count 3279 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1152 _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 59.6 _NOE_completeness_stats.Constraint_unexpanded_count 4795 _NOE_completeness_stats.Constraint_count 4795 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3804 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 39 _NOE_completeness_stats.Constraint_intraresidue_count 660 _NOE_completeness_stats.Constraint_surplus_count 298 _NOE_completeness_stats.Constraint_observed_count 3798 _NOE_completeness_stats.Constraint_expected_count 3536 _NOE_completeness_stats.Constraint_matched_count 2109 _NOE_completeness_stats.Constraint_unmatched_count 1689 _NOE_completeness_stats.Constraint_exp_nonobs_count 1427 _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 896 779 492 63.2 0.5 . medium-range 628 531 338 63.7 0.5 . long-range 2230 2094 1255 59.9 0.4 . intermolecular 44 132 24 18.2 -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 44 41 0 0 8 13 8 9 1 2 . 0 93.2 93.2 shell 2.00 2.50 482 342 0 2 100 105 84 38 10 3 . 0 71.0 72.8 shell 2.50 3.00 627 450 0 0 11 92 164 113 55 15 . 0 71.8 72.2 shell 3.00 3.50 914 534 0 2 5 66 141 154 118 48 . 0 58.4 66.1 shell 3.50 4.00 1469 742 0 0 2 24 151 260 203 102 . 0 50.5 59.6 shell 4.00 4.50 2426 819 0 0 0 10 50 231 330 198 . 0 33.8 49.1 shell 4.50 5.00 3070 539 0 0 0 0 4 97 214 224 . 0 17.6 38.4 shell 5.00 5.50 3588 273 0 0 0 0 0 12 109 152 . 0 7.6 29.6 shell 5.50 6.00 4287 53 0 0 0 0 0 0 22 31 . 0 1.2 22.4 shell 6.00 6.50 4793 5 0 0 0 0 0 0 4 1 . 0 0.1 17.5 shell 6.50 7.00 5377 0 0 0 0 0 0 0 0 0 . 0 0.0 14.0 shell 7.00 7.50 5993 0 0 0 0 0 0 0 0 0 . 0 0.0 11.5 shell 7.50 8.00 6472 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6 shell 8.00 8.50 7002 0 0 0 0 0 0 0 0 0 . 0 0.0 8.2 shell 8.50 9.00 7512 0 0 0 0 0 0 0 0 0 . 0 0.0 7.0 sums . . 54056 3798 0 4 126 310 602 914 1,066 776 . 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 3 ASP 4 16 15 11 73.3 0.7 . 1 4 ILE 6 68 65 43 66.2 0.3 . 1 5 GLN 7 25 14 13 92.9 1.8 >sigma 1 6 MET 6 42 46 24 52.2 -0.5 . 1 7 THR 4 28 16 13 81.3 1.2 >sigma 1 8 GLN 7 32 44 17 38.6 -1.3 >sigma 1 9 SER 4 25 12 11 91.7 1.8 >sigma 1 10 PRO 5 31 28 20 71.4 0.6 . 1 11 SER 4 8 17 5 29.4 -1.8 >sigma 1 12 SER 4 31 20 16 80.0 1.1 >sigma 1 13 LEU 7 36 45 22 48.9 -0.7 . 1 14 SER 4 33 25 19 76.0 0.9 . 1 15 ALA 3 35 35 18 51.4 -0.5 . 1 16 SER 4 20 19 9 47.4 -0.8 . 1 17 VAL 5 39 32 23 71.9 0.6 . 1 18 GLY 3 22 19 13 68.4 0.4 . 1 19 ASP 4 25 15 13 86.7 1.5 >sigma 1 20 ARG 7 29 14 12 85.7 1.4 >sigma 1 21 VAL 5 50 49 26 53.1 -0.5 . 1 22 THR 4 16 18 7 38.9 -1.3 >sigma 1 23 ILE 6 72 62 35 56.5 -0.3 . 1 24 THR 4 33 14 11 78.6 1.0 >sigma 1 25 CYS 4 37 31 22 71.0 0.6 . 1 26 GLN 7 36 19 17 89.5 1.7 >sigma 1 27 ALA 3 39 34 24 70.6 0.6 . 1 28 SER 4 28 19 17 89.5 1.7 >sigma 1 29 GLN 7 38 35 25 71.4 0.6 . 1 30 ASP 4 19 15 12 80.0 1.1 >sigma 1 31 ILE 6 75 68 42 61.8 0.0 . 1 32 SER 4 21 20 11 55.0 -0.3 . 1 33 ASN 6 23 15 11 73.3 0.7 . 1 34 TYR 6 44 36 24 66.7 0.3 . 1 35 LEU 7 76 57 38 66.7 0.3 . 1 36 ASN 6 47 37 24 64.9 0.2 . 1 37 TRP 10 119 82 60 73.2 0.7 . 1 38 TYR 6 60 57 34 59.6 -0.1 . 1 39 GLN 7 58 50 37 74.0 0.8 . 1 40 GLN 7 26 37 15 40.5 -1.2 >sigma 1 41 LYS 7 19 43 12 27.9 -1.9 >sigma 1 42 PRO 5 7 14 5 35.7 -1.5 >sigma 1 43 GLY 3 2 6 1 16.7 -2.6 >sigma 1 44 LYS 7 16 24 9 37.5 -1.4 >sigma 1 45 ALA 3 16 17 10 58.8 -0.1 . 1 46 PRO 5 18 40 8 20.0 -2.4 >sigma 1 47 LYS 7 19 18 7 38.9 -1.3 >sigma 1 48 LEU 7 57 47 34 72.3 0.7 . 1 49 LEU 7 70 71 38 53.5 -0.4 . 1 50 ILE 6 86 79 58 73.4 0.7 . 1 51 TYR 6 63 43 36 83.7 1.3 >sigma 1 52 ASP 4 34 26 18 69.2 0.5 . 1 53 ALA 3 47 28 22 78.6 1.0 >sigma 1 54 SER 4 15 16 9 56.3 -0.3 . 1 55 ASN 6 32 24 17 70.8 0.6 . 1 56 LEU 7 57 38 23 60.5 -0.0 . 1 57 GLU 5 44 33 22 66.7 0.3 . 1 58 THR 4 19 9 8 88.9 1.6 >sigma 1 59 GLY 3 7 9 5 55.6 -0.3 . 1 60 VAL 5 54 46 27 58.7 -0.1 . 1 61 PRO 5 32 30 21 70.0 0.5 . 1 62 SER 4 15 10 7 70.0 0.5 . 1 63 ARG 7 29 48 17 35.4 -1.5 >sigma 1 64 PHE 7 85 68 50 73.5 0.7 . 1 65 SER 4 24 17 13 76.5 0.9 . 1 66 GLY 3 25 21 16 76.2 0.9 . 1 67 SER 4 12 11 4 36.4 -1.4 >sigma 1 68 GLY 3 11 10 6 60.0 -0.1 . 1 69 SER 4 16 8 7 87.5 1.5 >sigma 1 70 GLY 3 23 17 13 76.5 0.9 . 1 71 THR 4 25 21 13 61.9 0.1 . 1 72 ASP 4 14 10 7 70.0 0.5 . 1 73 PHE 7 59 54 36 66.7 0.3 . 1 74 THR 4 31 21 12 57.1 -0.2 . 1 75 PHE 7 72 67 47 70.1 0.5 . 1 76 THR 4 28 23 11 47.8 -0.8 . 1 77 ILE 6 73 69 47 68.1 0.4 . 1 78 SER 4 21 15 13 86.7 1.5 >sigma 1 79 SER 4 19 26 12 46.2 -0.9 . 1 80 LEU 7 58 62 34 54.8 -0.4 . 1 81 GLN 7 38 39 25 64.1 0.2 . 1 82 PRO 5 32 22 19 86.4 1.5 >sigma 1 83 GLU 5 12 15 7 46.7 -0.8 . 1 84 ASP 4 36 27 20 74.1 0.8 . 1 85 ILE 6 44 41 21 51.2 -0.6 . 1 86 ALA 3 31 31 21 67.7 0.4 . 1 87 THR 4 37 25 19 76.0 0.9 . 1 88 TYR 6 72 61 44 72.1 0.6 . 1 89 HIS 6 32 39 19 48.7 -0.7 . 1 90 CYS 4 23 33 16 48.5 -0.7 . 1 91 GLN 7 30 43 17 39.5 -1.2 >sigma 1 92 GLN 7 54 65 39 60.0 -0.1 . 1 93 TYR 6 49 47 26 55.3 -0.3 . 1 94 ASP 4 37 29 21 72.4 0.7 . 1 95 ASN 6 27 23 16 69.6 0.5 . 1 96 LEU 7 29 37 16 43.2 -1.0 >sigma 1 97 PRO 5 13 27 10 37.0 -1.4 >sigma 1 98 TYR 6 37 58 22 37.9 -1.3 >sigma 1 99 THR 4 21 27 11 40.7 -1.2 >sigma 1 100 PHE 7 28 59 16 27.1 -2.0 >sigma 1 101 GLY 3 10 18 6 33.3 -1.6 >sigma 1 102 GLN 7 14 21 7 33.3 -1.6 >sigma 1 103 GLY 3 15 23 9 39.1 -1.3 >sigma 1 104 THR 4 29 37 16 43.2 -1.0 >sigma 1 105 LYS 7 33 24 15 62.5 0.1 . 1 106 LEU 7 52 65 24 36.9 -1.4 >sigma 1 107 GLU 5 34 28 16 57.1 -0.2 . 1 108 ILE 6 60 56 35 62.5 0.1 . 1 109 LYS 7 41 32 21 65.6 0.3 . 1 110 ARG 7 12 7 5 71.4 0.6 . 2 3 ASP 4 16 13 10 76.9 0.9 . 2 4 ILE 6 68 62 42 67.7 0.4 . 2 5 GLN 7 25 14 13 92.9 1.8 >sigma 2 6 MET 6 42 46 24 52.2 -0.5 . 2 7 THR 4 28 16 13 81.3 1.2 >sigma 2 8 GLN 7 32 42 15 35.7 -1.5 >sigma 2 9 SER 4 25 11 10 90.9 1.7 >sigma 2 10 PRO 5 31 28 20 71.4 0.6 . 2 11 SER 4 8 17 5 29.4 -1.8 >sigma 2 12 SER 4 31 21 17 81.0 1.2 >sigma 2 13 LEU 7 36 46 22 47.8 -0.8 . 2 14 SER 4 33 21 16 76.2 0.9 . 2 15 ALA 3 35 36 18 50.0 -0.6 . 2 16 SER 4 20 22 9 40.9 -1.2 >sigma 2 17 VAL 5 39 32 23 71.9 0.6 . 2 18 GLY 3 22 16 12 75.0 0.8 . 2 19 ASP 4 25 16 13 81.3 1.2 >sigma 2 20 ARG 7 29 16 12 75.0 0.8 . 2 21 VAL 5 50 49 26 53.1 -0.5 . 2 22 THR 4 16 18 7 38.9 -1.3 >sigma 2 23 ILE 6 72 63 36 57.1 -0.2 . 2 24 THR 4 33 14 11 78.6 1.0 >sigma 2 25 CYS 4 37 32 23 71.9 0.6 . 2 26 GLN 7 36 20 18 90.0 1.7 >sigma 2 27 ALA 3 39 34 24 70.6 0.6 . 2 28 SER 4 28 18 16 88.9 1.6 >sigma 2 29 GLN 7 38 31 23 74.2 0.8 . 2 30 ASP 4 19 15 12 80.0 1.1 >sigma 2 31 ILE 6 75 67 41 61.2 0.0 . 2 32 SER 4 21 19 11 57.9 -0.2 . 2 33 ASN 6 23 16 11 68.8 0.5 . 2 34 TYR 6 44 36 24 66.7 0.3 . 2 35 LEU 7 76 61 38 62.3 0.1 . 2 36 ASN 6 47 41 26 63.4 0.1 . 2 37 TRP 10 119 87 63 72.4 0.7 . 2 38 TYR 6 60 56 34 60.7 -0.0 . 2 39 GLN 7 58 48 37 77.1 0.9 . 2 40 GLN 7 26 36 15 41.7 -1.1 >sigma 2 41 LYS 7 19 43 13 30.2 -1.8 >sigma 2 42 PRO 5 7 15 6 40.0 -1.2 >sigma 2 43 GLY 3 2 6 1 16.7 -2.6 >sigma 2 44 LYS 7 16 22 8 36.4 -1.4 >sigma 2 45 ALA 3 16 16 9 56.3 -0.3 . 2 46 PRO 5 18 39 8 20.5 -2.3 >sigma 2 47 LYS 7 19 17 7 41.2 -1.1 >sigma 2 48 LEU 7 57 46 33 71.7 0.6 . 2 49 LEU 7 70 72 37 51.4 -0.6 . 2 50 ILE 6 86 78 57 73.1 0.7 . 2 51 TYR 6 63 44 37 84.1 1.3 >sigma 2 52 ASP 4 34 25 18 72.0 0.6 . 2 53 ALA 3 47 30 23 76.7 0.9 . 2 54 SER 4 15 15 9 60.0 -0.1 . 2 55 ASN 6 32 24 17 70.8 0.6 . 2 56 LEU 7 57 39 23 59.0 -0.1 . 2 57 GLU 5 44 35 24 68.6 0.4 . 2 58 THR 4 19 9 8 88.9 1.6 >sigma 2 59 GLY 3 7 9 5 55.6 -0.3 . 2 60 VAL 5 54 47 27 57.4 -0.2 . 2 61 PRO 5 32 31 21 67.7 0.4 . 2 62 SER 4 15 10 7 70.0 0.5 . 2 63 ARG 7 29 48 16 33.3 -1.6 >sigma 2 64 PHE 7 85 69 51 73.9 0.8 . 2 65 SER 4 24 18 14 77.8 1.0 . 2 66 GLY 3 25 21 16 76.2 0.9 . 2 67 SER 4 12 11 4 36.4 -1.4 >sigma 2 68 GLY 3 11 10 6 60.0 -0.1 . 2 69 SER 4 16 9 8 88.9 1.6 >sigma 2 70 GLY 3 23 16 12 75.0 0.8 . 2 71 THR 4 25 21 13 61.9 0.1 . 2 72 ASP 4 14 10 7 70.0 0.5 . 2 73 PHE 7 59 56 38 67.9 0.4 . 2 74 THR 4 31 22 13 59.1 -0.1 . 2 75 PHE 7 72 68 47 69.1 0.5 . 2 76 THR 4 28 24 11 45.8 -0.9 . 2 77 ILE 6 73 68 47 69.1 0.5 . 2 78 SER 4 21 16 13 81.3 1.2 >sigma 2 79 SER 4 19 24 11 45.8 -0.9 . 2 80 LEU 7 58 63 34 54.0 -0.4 . 2 81 GLN 7 38 35 24 68.6 0.4 . 2 82 PRO 5 32 25 20 80.0 1.1 >sigma 2 83 GLU 5 12 17 8 47.1 -0.8 . 2 84 ASP 4 36 27 21 77.8 1.0 . 2 85 ILE 6 44 40 22 55.0 -0.3 . 2 86 ALA 3 31 32 21 65.6 0.3 . 2 87 THR 4 37 27 19 70.4 0.5 . 2 88 TYR 6 72 61 45 73.8 0.7 . 2 89 HIS 6 32 39 19 48.7 -0.7 . 2 90 CYS 4 23 32 16 50.0 -0.6 . 2 91 GLN 7 30 43 17 39.5 -1.2 >sigma 2 92 GLN 7 54 62 38 61.3 0.0 . 2 93 TYR 6 49 48 26 54.2 -0.4 . 2 94 ASP 4 37 29 21 72.4 0.7 . 2 95 ASN 6 27 20 15 75.0 0.8 . 2 96 LEU 7 29 35 16 45.7 -0.9 . 2 97 PRO 5 13 24 9 37.5 -1.4 >sigma 2 98 TYR 6 37 57 22 38.6 -1.3 >sigma 2 99 THR 4 21 27 11 40.7 -1.2 >sigma 2 100 PHE 7 28 59 16 27.1 -2.0 >sigma 2 101 GLY 3 10 20 7 35.0 -1.5 >sigma 2 102 GLN 7 14 20 6 30.0 -1.8 >sigma 2 103 GLY 3 15 24 10 41.7 -1.1 >sigma 2 104 THR 4 29 37 17 45.9 -0.9 . 2 105 LYS 7 33 26 17 65.4 0.3 . 2 106 LEU 7 52 64 24 37.5 -1.4 >sigma 2 107 GLU 5 34 28 14 50.0 -0.6 . 2 108 ILE 6 60 57 35 61.4 0.0 . 2 109 LYS 7 41 34 20 58.8 -0.1 . 2 110 ARG 7 12 7 5 71.4 0.6 . stop_ save_
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