NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
610235 | 5k6p | 30100 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5k6p 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 2180 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 764 _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 60.0 _NOE_completeness_stats.Constraint_unexpanded_count 3810 _NOE_completeness_stats.Constraint_count 3810 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2111 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 2 _NOE_completeness_stats.Constraint_intraresidue_count 335 _NOE_completeness_stats.Constraint_surplus_count 417 _NOE_completeness_stats.Constraint_observed_count 3056 _NOE_completeness_stats.Constraint_expected_count 1870 _NOE_completeness_stats.Constraint_matched_count 1122 _NOE_completeness_stats.Constraint_unmatched_count 1934 _NOE_completeness_stats.Constraint_exp_nonobs_count 748 _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 949 557 337 60.5 0.1 . medium-range 752 371 228 61.5 0.8 . long-range 1355 942 557 59.1 -0.9 . 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 4 0 0 0 1 1 0 0 2 . 0 66.7 66.7 shell 2.00 2.50 216 114 0 2 4 12 38 29 17 9 . 3 52.8 53.2 shell 2.50 3.00 300 220 0 0 5 15 41 77 42 17 . 23 73.3 64.8 shell 3.00 3.50 514 302 0 0 2 7 48 77 76 56 . 36 58.8 61.8 shell 3.50 4.00 834 482 0 0 0 6 25 73 148 102 . 128 57.8 60.0 shell 4.00 4.50 1269 587 0 0 0 0 9 43 98 150 . 287 46.3 54.4 shell 4.50 5.00 1775 564 0 0 0 0 0 8 44 100 . 412 31.8 46.3 shell 5.00 5.50 2030 371 0 0 0 0 0 3 18 47 . 303 18.3 38.1 shell 5.50 6.00 2406 253 0 0 0 0 0 0 2 15 . 236 10.5 31.0 shell 6.00 6.50 2732 147 0 0 0 0 0 0 0 5 . 142 5.4 25.2 shell 6.50 7.00 2956 12 0 0 0 0 0 0 0 0 . 12 0.4 20.3 shell 7.00 7.50 3114 0 0 0 0 0 0 0 0 0 . 0 0.0 16.8 shell 7.50 8.00 3381 0 0 0 0 0 0 0 0 0 . 0 0.0 14.2 shell 8.00 8.50 3662 0 0 0 0 0 0 0 0 0 . 0 0.0 12.1 shell 8.50 9.00 3736 0 0 0 0 0 0 0 0 0 . 0 0.0 10.6 sums . . 28931 3056 0 2 11 41 162 310 445 503 . 1,582 . . 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 GLY 3 0 2 0 0.0 -3.8 >sigma 1 2 PRO 5 0 6 0 0.0 -3.8 >sigma 1 3 GLY 3 1 7 1 14.3 -2.8 >sigma 1 4 SER 4 5 7 4 57.1 -0.1 . 1 5 GLU 5 24 16 10 62.5 0.3 . 1 6 ASP 4 30 19 9 47.4 -0.7 . 1 7 VAL 5 58 57 31 54.4 -0.3 . 1 8 TRP 10 41 20 10 50.0 -0.5 . 1 9 GLU 5 39 23 13 56.5 -0.1 . 1 10 ILE 6 70 36 21 58.3 -0.0 . 1 11 LEU 7 87 61 33 54.1 -0.3 . 1 12 ARG 7 36 21 13 61.9 0.2 . 1 13 GLN 7 34 19 14 73.7 1.0 . 1 14 ALA 3 45 22 17 77.3 1.2 >sigma 1 15 PRO 5 17 17 8 47.1 -0.7 . 1 16 PRO 5 7 14 1 7.1 -3.3 >sigma 1 17 SER 4 14 11 4 36.4 -1.4 >sigma 1 18 GLU 5 33 33 15 45.5 -0.8 . 1 19 TYR 6 74 46 28 60.9 0.2 . 1 20 GLU 5 36 22 16 72.7 0.9 . 1 21 ARG 7 39 26 14 53.8 -0.3 . 1 22 ILE 6 77 63 37 58.7 0.0 . 1 23 ALA 3 64 42 28 66.7 0.5 . 1 24 PHE 7 58 26 18 69.2 0.7 . 1 25 GLN 7 47 23 19 82.6 1.5 >sigma 1 26 TYR 6 63 41 31 75.6 1.1 >sigma 1 27 GLY 3 22 10 7 70.0 0.7 . 1 28 VAL 5 48 36 22 61.1 0.2 . 1 29 THR 4 26 12 6 50.0 -0.5 . 1 30 ASP 4 26 13 8 61.5 0.2 . 1 31 LEU 7 66 41 24 58.5 0.0 . 1 32 ARG 7 30 20 15 75.0 1.1 >sigma 1 33 GLY 3 27 16 10 62.5 0.3 . 1 34 MET 6 37 32 13 40.6 -1.1 >sigma 1 35 LEU 7 40 30 17 56.7 -0.1 . 1 36 LYS 7 27 24 12 50.0 -0.5 . 1 37 ARG 7 21 16 9 56.3 -0.1 . 1 38 LEU 7 35 24 18 75.0 1.1 >sigma 1 39 LYS 7 29 18 8 44.4 -0.9 . 1 40 GLY 3 23 11 6 54.5 -0.3 . 1 41 MET 6 37 17 13 76.5 1.2 >sigma 1 42 ARG 7 14 11 9 81.8 1.5 >sigma 1 43 ARG 7 17 11 8 72.7 0.9 . 1 44 ASP 4 22 9 6 66.7 0.5 . 1 45 GLU 5 12 7 4 57.1 -0.1 . 1 46 LYS 7 20 9 5 55.6 -0.2 . 1 47 LYS 7 17 11 6 54.5 -0.3 . 1 48 SER 4 33 23 10 43.5 -1.0 . 1 49 THR 4 30 13 6 46.2 -0.8 . 1 50 ALA 3 41 23 16 69.6 0.7 . 1 51 PHE 7 105 66 42 63.6 0.3 . 1 52 GLN 7 50 31 18 58.1 -0.0 . 1 53 LYS 7 38 27 12 44.4 -0.9 . 1 54 LYS 7 49 42 25 59.5 0.1 . 1 55 LEU 7 93 50 35 70.0 0.7 . 1 56 GLU 5 24 15 9 60.0 0.1 . 1 57 PRO 5 15 11 6 54.5 -0.3 . 1 58 ALA 3 23 15 10 66.7 0.5 . 1 59 TYR 6 63 41 27 65.9 0.5 . 1 60 GLN 7 50 29 21 72.4 0.9 . 1 61 VAL 5 80 51 36 70.6 0.8 . 1 62 SER 4 35 16 10 62.5 0.3 . 1 63 LYS 7 66 42 27 64.3 0.4 . 1 64 GLY 3 28 13 9 69.2 0.7 . 1 65 HIS 6 38 19 10 52.6 -0.4 . 1 66 LYS 7 53 26 20 76.9 1.2 >sigma 1 67 ILE 6 62 58 32 55.2 -0.2 . 1 68 ARG 7 40 29 19 65.5 0.4 . 1 69 LEU 7 99 62 38 61.3 0.2 . 1 70 THR 4 47 20 16 80.0 1.4 >sigma 1 71 VAL 5 98 47 33 70.2 0.7 . 1 72 GLU 5 49 47 19 40.4 -1.2 >sigma 1 73 LEU 7 89 49 27 55.1 -0.2 . 1 74 ALA 3 45 20 16 80.0 1.4 >sigma 1 75 ASP 4 32 16 10 62.5 0.3 . 1 76 HIS 6 23 13 8 61.5 0.2 . 1 77 ASP 4 14 10 5 50.0 -0.5 . 1 78 ALA 3 45 19 13 68.4 0.6 . 1 79 GLU 5 23 13 9 69.2 0.7 . 1 80 VAL 5 65 45 26 57.8 -0.0 . 1 81 LYS 7 38 27 13 48.1 -0.7 . 1 82 TRP 10 75 38 27 71.1 0.8 . 1 83 LEU 7 100 53 33 62.3 0.2 . 1 84 LYS 7 68 60 24 40.0 -1.2 >sigma 1 85 ASN 6 47 22 14 63.6 0.3 . 1 86 GLY 3 35 14 9 64.3 0.4 . 1 87 GLN 7 50 17 11 64.7 0.4 . 1 88 GLU 5 43 27 15 55.6 -0.2 . 1 89 ILE 6 102 69 36 52.2 -0.4 . 1 90 GLN 7 26 9 6 66.7 0.5 . 1 91 MET 6 25 24 11 45.8 -0.8 . 1 92 SER 4 27 13 5 38.5 -1.3 >sigma 1 93 GLY 3 1 4 0 0.0 -3.8 >sigma 1 94 SER 4 6 7 3 42.9 -1.0 >sigma 1 95 LYS 7 28 31 13 41.9 -1.1 >sigma 1 96 TYR 6 79 55 35 63.6 0.3 . 1 97 ILE 6 53 25 19 76.0 1.1 >sigma 1 98 PHE 7 73 43 24 55.8 -0.2 . 1 99 GLU 5 52 24 16 66.7 0.5 . 1 100 SER 4 30 11 5 45.5 -0.8 . 1 101 ILE 6 46 24 11 45.8 -0.8 . 1 102 GLY 3 9 8 4 50.0 -0.5 . 1 103 ALA 3 33 18 12 66.7 0.5 . 1 104 LYS 7 45 37 19 51.4 -0.5 . 1 105 ARG 7 71 43 24 55.8 -0.2 . 1 106 THR 4 59 30 23 76.7 1.2 >sigma 1 107 LEU 7 103 63 35 55.6 -0.2 . 1 108 THR 4 71 39 28 71.8 0.9 . 1 109 ILE 6 73 51 31 60.8 0.1 . 1 110 SER 4 57 22 16 72.7 0.9 . 1 111 GLN 7 48 14 8 57.1 -0.1 . 1 112 CYS 4 54 30 19 63.3 0.3 . 1 113 SER 4 49 19 13 68.4 0.6 . 1 114 LEU 7 53 35 19 54.3 -0.3 . 1 115 ALA 3 26 12 9 75.0 1.1 >sigma 1 116 ASP 4 24 25 13 52.0 -0.4 . 1 117 ASP 4 43 21 17 81.0 1.4 >sigma 1 118 ALA 3 45 23 16 69.6 0.7 . 1 119 ALA 3 42 19 12 63.2 0.3 . 1 120 TYR 6 91 58 32 55.2 -0.2 . 1 121 GLN 7 84 44 27 61.4 0.2 . 1 122 CYS 4 40 27 13 48.1 -0.7 . 1 123 VAL 5 72 43 28 65.1 0.4 . 1 124 VAL 5 68 38 24 63.2 0.3 . 1 125 GLY 3 11 9 4 44.4 -0.9 . 1 126 GLY 3 12 6 1 16.7 -2.7 >sigma 1 127 GLU 5 45 30 18 60.0 0.1 . 1 128 LYS 7 44 32 21 65.6 0.5 . 1 129 CYS 4 45 31 18 58.1 -0.0 . 1 130 SER 4 47 17 14 82.4 1.5 >sigma 1 131 THR 4 87 35 29 82.9 1.6 >sigma 1 132 GLU 5 36 16 12 75.0 1.1 >sigma 1 133 LEU 7 64 62 27 43.5 -1.0 . 1 134 PHE 7 54 27 19 70.4 0.8 . 1 135 VAL 5 90 50 37 74.0 1.0 . 1 136 LYS 7 45 27 18 66.7 0.5 . 1 137 GLU 5 28 23 13 56.5 -0.1 . stop_ save_
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