NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
476796 | 2kor | 16527 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kor save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 82 _NOE_completeness_stats.Total_atom_count 1291 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 414 _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 65.4 _NOE_completeness_stats.Constraint_unexpanded_count 2560 _NOE_completeness_stats.Constraint_count 3528 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1601 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 5 _NOE_completeness_stats.Constraint_intraresidue_count 675 _NOE_completeness_stats.Constraint_surplus_count 506 _NOE_completeness_stats.Constraint_observed_count 2342 _NOE_completeness_stats.Constraint_expected_count 1333 _NOE_completeness_stats.Constraint_matched_count 872 _NOE_completeness_stats.Constraint_unmatched_count 1470 _NOE_completeness_stats.Constraint_exp_nonobs_count 461 _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 661 427 334 78.2 0.8 . medium-range 796 370 255 68.9 0.2 . long-range 885 536 283 52.8 -1.0 . 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 23 18 0 10 4 3 0 0 0 0 . 1 78.3 78.3 shell 2.00 2.50 148 117 3 23 32 34 13 7 1 2 . 2 79.1 78.9 shell 2.50 3.00 254 181 0 5 43 47 41 21 8 3 . 13 71.3 74.4 shell 3.00 3.50 364 241 0 1 10 30 33 70 52 21 . 24 66.2 70.6 shell 3.50 4.00 544 315 0 1 6 24 26 62 49 32 . 115 57.9 65.4 shell 4.00 4.50 809 341 0 2 3 6 25 21 37 25 . 222 42.2 56.6 shell 4.50 5.00 1151 312 0 1 7 10 7 21 25 17 . 224 27.1 46.3 shell 5.00 5.50 1321 250 0 0 1 9 11 11 29 14 . 175 18.9 38.5 shell 5.50 6.00 1550 198 0 0 2 5 5 9 12 14 . 151 12.8 32.0 shell 6.00 6.50 1610 149 0 1 2 4 3 9 10 11 . 109 9.3 27.3 shell 6.50 7.00 1793 80 0 0 3 3 3 6 3 7 . 55 4.5 23.0 shell 7.00 7.50 1883 55 0 0 0 0 0 2 6 7 . 40 2.9 19.7 shell 7.50 8.00 2019 35 0 0 0 1 0 2 2 2 . 28 1.7 17.0 shell 8.00 8.50 2111 18 0 0 0 0 0 0 0 2 . 16 0.9 14.8 shell 8.50 9.00 2216 16 0 0 0 0 0 0 1 1 . 14 0.7 13.1 sums . . 17796 2326 3 44 113 176 167 241 235 158 . 1,189 . . 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 ALA 3 20 8 5 62.5 -0.3 . 1 2 ALA 3 40 27 21 77.8 0.9 . 1 3 THR 4 43 18 15 83.3 1.3 >sigma 1 4 GLN 7 77 42 29 69.0 0.2 . 1 5 GLU 5 31 17 11 64.7 -0.2 . 1 6 GLU 5 60 25 19 76.0 0.7 . 1 7 ILE 6 142 69 48 69.6 0.2 . 1 8 VAL 5 116 56 35 62.5 -0.3 . 1 9 ALA 3 47 17 16 94.1 2.1 >sigma 1 10 GLY 3 63 19 16 84.2 1.4 >sigma 1 11 LEU 7 124 63 38 60.3 -0.5 . 1 12 ALA 3 94 38 32 84.2 1.4 >sigma 1 13 GLU 5 59 24 22 91.7 1.9 >sigma 1 14 ILE 6 128 59 45 76.3 0.7 . 1 15 VAL 5 144 64 41 64.1 -0.2 . 1 16 ASN 6 69 33 25 75.8 0.7 . 1 17 GLU 5 48 19 15 78.9 1.0 . 1 18 ILE 6 94 48 32 66.7 -0.0 . 1 19 ALA 3 50 29 21 72.4 0.4 . 1 20 GLY 3 24 11 8 72.7 0.5 . 1 21 ILE 6 71 43 25 58.1 -0.7 . 1 22 PRO 5 33 25 18 72.0 0.4 . 1 23 VAL 5 41 30 20 66.7 -0.0 . 1 24 GLU 5 21 17 12 70.6 0.3 . 1 25 ASP 4 35 29 17 58.6 -0.6 . 1 26 VAL 5 84 54 31 57.4 -0.7 . 1 27 LYS 7 45 31 19 61.3 -0.4 . 1 28 LEU 7 77 43 33 76.7 0.8 . 1 29 ASP 4 17 11 8 72.7 0.5 . 1 30 LYS 7 57 47 26 55.3 -0.9 . 1 31 SER 4 41 23 19 82.6 1.2 >sigma 1 32 PHE 7 86 51 36 70.6 0.3 . 1 33 THR 4 17 17 9 52.9 -1.1 >sigma 1 34 ASP 4 13 12 8 66.7 -0.0 . 1 35 ASP 4 27 30 17 56.7 -0.8 . 1 36 LEU 7 92 61 38 62.3 -0.3 . 1 37 ASP 4 18 17 10 58.8 -0.6 . 1 38 VAL 5 68 51 18 35.3 -2.5 >sigma 1 39 ASP 4 23 15 6 40.0 -2.1 >sigma 1 40 SER 4 27 17 10 58.8 -0.6 . 1 41 LEU 7 24 16 9 56.3 -0.8 . 1 42 SER 4 38 22 14 63.6 -0.2 . 1 43 MET 6 68 40 19 47.5 -1.5 >sigma 1 44 VAL 5 45 39 17 43.6 -1.8 >sigma 1 45 GLU 5 69 29 26 89.7 1.8 >sigma 1 46 VAL 5 101 53 32 60.4 -0.5 . 1 47 VAL 5 74 48 22 45.8 -1.6 >sigma 1 48 VAL 5 47 25 19 76.0 0.7 . 1 49 ALA 3 76 28 21 75.0 0.6 . 1 50 ALA 3 88 41 32 78.0 0.9 . 1 51 GLU 5 68 36 21 58.3 -0.7 . 1 52 GLU 5 41 19 15 78.9 1.0 . 1 53 ARG 7 51 31 22 71.0 0.3 . 1 54 PHE 7 124 72 53 73.6 0.5 . 1 55 ASP 4 16 8 5 62.5 -0.3 . 1 56 VAL 5 53 61 26 42.6 -1.9 >sigma 1 57 LYS 7 31 17 10 58.8 -0.6 . 1 58 ILE 6 88 55 30 54.5 -1.0 . 1 59 PRO 5 35 20 13 65.0 -0.1 . 1 60 ASP 4 27 19 8 42.1 -1.9 >sigma 1 61 ASP 4 24 14 10 71.4 0.4 . 1 62 ASP 4 29 27 17 63.0 -0.3 . 1 63 VAL 5 72 49 30 61.2 -0.4 . 1 64 LYS 7 25 19 13 68.4 0.1 . 1 65 ASN 6 15 13 8 61.5 -0.4 . 1 66 LEU 7 63 45 27 60.0 -0.5 . 1 67 LYS 7 34 23 11 47.8 -1.5 >sigma 1 68 THR 4 61 39 28 71.8 0.4 . 1 69 VAL 5 101 57 37 64.9 -0.1 . 1 70 GLY 3 55 21 21 100.0 2.6 >sigma 1 71 ASP 4 31 18 14 77.8 0.9 . 1 72 ALA 3 73 36 30 83.3 1.3 >sigma 1 73 THR 4 109 44 36 81.8 1.2 >sigma 1 74 LYS 7 44 21 12 57.1 -0.8 . 1 75 TYR 6 77 41 31 75.6 0.7 . 1 76 ILE 6 125 72 42 58.3 -0.7 . 1 77 LEU 7 80 44 26 59.1 -0.6 . 1 78 ASP 4 20 14 11 78.6 0.9 . 1 79 HIS 6 29 25 13 52.0 -1.2 >sigma 1 80 GLN 7 76 50 35 70.0 0.3 . 1 81 ALA 3 11 5 4 80.0 1.0 >sigma stop_ save_
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