NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
415022 | 2d82 | 6960 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2d82 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 1 _NOE_completeness_stats.Residue_count 122 _NOE_completeness_stats.Total_atom_count 2051 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 715 _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 47.4 _NOE_completeness_stats.Constraint_unexpanded_count 2140 _NOE_completeness_stats.Constraint_count 2140 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2225 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 35 _NOE_completeness_stats.Constraint_intraresidue_count 67 _NOE_completeness_stats.Constraint_surplus_count 87 _NOE_completeness_stats.Constraint_observed_count 1951 _NOE_completeness_stats.Constraint_expected_count 2156 _NOE_completeness_stats.Constraint_matched_count 1023 _NOE_completeness_stats.Constraint_unmatched_count 928 _NOE_completeness_stats.Constraint_exp_nonobs_count 1133 _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 627 694 387 55.8 1.0 >sigma medium-range 745 689 308 44.7 -0.4 . long-range 579 773 328 42.4 -0.6 . 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 84 57 0 0 0 0 0 0 0 0 . 57 67.9 67.9 shell 2.00 2.50 239 148 0 0 0 0 0 0 0 0 . 148 61.9 63.5 shell 2.50 3.00 386 250 0 0 0 0 0 0 0 0 . 250 64.8 64.2 shell 3.00 3.50 525 232 0 0 0 0 0 0 0 0 . 232 44.2 55.7 shell 3.50 4.00 922 336 0 0 0 0 0 0 0 0 . 336 36.4 47.4 shell 4.00 4.50 1273 314 0 0 0 0 0 0 0 0 . 314 24.7 39.0 shell 4.50 5.00 1794 266 0 0 0 0 0 0 0 0 . 266 14.8 30.7 shell 5.00 5.50 2109 169 0 0 0 0 0 0 0 0 . 169 8.0 24.2 shell 5.50 6.00 2438 102 0 0 0 0 0 0 0 0 . 102 4.2 19.2 shell 6.00 6.50 2618 37 0 0 0 0 0 0 0 0 . 37 1.4 15.4 shell 6.50 7.00 2912 18 0 0 0 0 0 0 0 0 . 18 0.6 12.6 shell 7.00 7.50 3107 11 0 0 0 0 0 0 0 0 . 11 0.4 10.5 shell 7.50 8.00 3442 10 0 0 0 0 0 0 0 0 . 10 0.3 8.9 shell 8.00 8.50 3736 1 0 0 0 0 0 0 0 0 . 1 0.0 7.6 shell 8.50 9.00 3807 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6 sums . . 29392 1951 0 0 0 0 0 0 0 0 . 1,951 . . 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 -2.5 >sigma 1 2 SER 4 0 3 0 0.0 -2.5 >sigma 1 3 HIS 6 0 7 0 0.0 -2.5 >sigma 1 4 MET 6 0 6 0 0.0 -2.5 >sigma 1 5 ARG 7 1 11 0 0.0 -2.5 >sigma 1 6 LYS 7 3 8 1 12.5 -1.8 >sigma 1 7 LYS 7 18 18 7 38.9 -0.4 . 1 8 ILE 6 19 44 11 25.0 -1.1 >sigma 1 9 PHE 7 57 57 26 45.6 0.0 . 1 10 LYS 7 24 39 17 43.6 -0.1 . 1 11 PRO 5 11 35 7 20.0 -1.4 >sigma 1 12 GLU 5 11 31 6 19.4 -1.4 >sigma 1 13 GLU 5 36 43 20 46.5 0.1 . 1 14 LEU 7 67 67 37 55.2 0.5 . 1 15 ARG 7 35 59 20 33.9 -0.6 . 1 16 GLN 7 19 25 9 36.0 -0.5 . 1 17 ALA 3 36 31 23 74.2 1.6 >sigma 1 18 LEU 7 66 77 43 55.8 0.6 . 1 19 MET 6 36 46 18 39.1 -0.3 . 1 20 PRO 5 15 28 11 39.3 -0.3 . 1 21 THR 4 39 42 22 52.4 0.4 . 1 22 LEU 7 43 57 24 42.1 -0.2 . 1 23 GLU 5 15 24 8 33.3 -0.7 . 1 24 ALA 3 33 29 15 51.7 0.3 . 1 25 LEU 7 60 70 38 54.3 0.5 . 1 26 TYR 6 55 38 22 57.9 0.7 . 1 27 ARG 7 20 34 9 26.5 -1.0 >sigma 1 28 GLN 7 23 50 13 26.0 -1.1 >sigma 1 29 ASP 4 22 15 6 40.0 -0.3 . 1 30 PRO 5 19 22 6 27.3 -1.0 >sigma 1 31 GLU 5 29 41 13 31.7 -0.8 . 1 32 SER 4 29 29 10 34.5 -0.6 . 1 33 LEU 7 41 30 17 56.7 0.6 . 1 34 PRO 5 15 25 11 44.0 -0.1 . 1 35 PHE 7 55 56 24 42.9 -0.1 . 1 36 ARG 7 36 51 17 33.3 -0.7 . 1 37 GLN 7 17 30 9 30.0 -0.9 . 1 38 PRO 5 14 15 10 66.7 1.2 >sigma 1 39 VAL 5 30 40 20 50.0 0.3 . 1 40 ASP 4 25 26 11 42.3 -0.2 . 1 41 PRO 5 31 42 20 47.6 0.1 . 1 42 GLN 7 18 15 9 60.0 0.8 . 1 43 LEU 7 22 27 7 25.9 -1.1 >sigma 1 44 LEU 7 26 45 14 31.1 -0.8 . 1 45 GLY 3 16 14 8 57.1 0.6 . 1 46 ILE 6 23 35 9 25.7 -1.1 >sigma 1 47 PRO 5 12 10 5 50.0 0.3 . 1 48 ASP 4 15 25 8 32.0 -0.7 . 1 49 TYR 6 52 44 22 50.0 0.3 . 1 50 PHE 7 37 50 21 42.0 -0.2 . 1 51 ASP 4 27 17 10 58.8 0.7 . 1 52 ILE 6 49 34 23 67.6 1.2 >sigma 1 53 VAL 5 62 46 31 67.4 1.2 >sigma 1 54 LYS 7 15 13 8 61.5 0.9 . 1 55 ASN 6 34 31 16 51.6 0.3 . 1 56 PRO 5 26 36 18 50.0 0.3 . 1 57 MET 6 23 52 13 25.0 -1.1 >sigma 1 58 ASP 4 20 21 11 52.4 0.4 . 1 59 LEU 7 65 66 36 54.5 0.5 . 1 60 SER 4 16 21 5 23.8 -1.2 >sigma 1 61 THR 4 24 35 15 42.9 -0.1 . 1 62 ILE 6 50 68 27 39.7 -0.3 . 1 63 LYS 7 37 45 19 42.2 -0.2 . 1 64 ARG 7 21 30 16 53.3 0.4 . 1 65 LYS 7 33 58 20 34.5 -0.6 . 1 66 LEU 7 48 67 24 35.8 -0.5 . 1 67 ASP 4 25 19 12 63.2 1.0 . 1 68 THR 4 29 17 15 88.2 2.4 >sigma 1 69 GLY 3 19 21 7 33.3 -0.7 . 1 70 GLN 7 28 31 16 51.6 0.3 . 1 71 TYR 6 29 34 8 23.5 -1.2 >sigma 1 72 GLN 7 16 17 9 52.9 0.4 . 1 73 GLU 5 24 34 17 50.0 0.3 . 1 74 PRO 5 28 53 21 39.6 -0.3 . 1 75 TRP 10 40 35 19 54.3 0.5 . 1 76 GLN 7 24 32 13 40.6 -0.3 . 1 77 TYR 6 74 61 42 68.9 1.3 >sigma 1 78 VAL 5 75 55 42 76.4 1.7 >sigma 1 79 ASP 4 27 18 14 77.8 1.8 >sigma 1 80 ASP 4 30 29 13 44.8 -0.0 . 1 81 VAL 5 55 57 35 61.4 0.9 . 1 82 TRP 10 74 50 35 70.0 1.4 >sigma 1 83 LEU 7 50 36 21 58.3 0.7 . 1 84 MET 6 32 57 22 38.6 -0.4 . 1 85 PHE 7 75 57 37 64.9 1.1 >sigma 1 86 ASN 6 30 21 13 61.9 0.9 . 1 87 ASN 6 32 36 15 41.7 -0.2 . 1 88 ALA 3 33 32 17 53.1 0.4 . 1 89 TRP 10 57 45 26 57.8 0.7 . 1 90 LEU 7 31 34 15 44.1 -0.1 . 1 91 TYR 6 55 42 26 61.9 0.9 . 1 92 ASN 6 18 41 9 22.0 -1.3 >sigma 1 93 ARG 7 11 26 7 26.9 -1.0 >sigma 1 94 LYS 7 16 22 6 27.3 -1.0 >sigma 1 95 THR 4 11 20 6 30.0 -0.9 . 1 96 SER 4 12 21 4 19.0 -1.5 >sigma 1 97 ARG 7 16 30 10 33.3 -0.7 . 1 98 VAL 5 27 43 12 27.9 -1.0 . 1 99 TYR 6 36 49 19 38.8 -0.4 . 1 100 LYS 7 29 34 17 50.0 0.3 . 1 101 PHE 7 57 47 28 59.6 0.8 . 1 102 CYS 4 40 32 25 78.1 1.8 >sigma 1 103 SER 4 30 21 13 61.9 0.9 . 1 104 LYS 7 23 31 11 35.5 -0.6 . 1 105 LEU 7 67 72 41 56.9 0.6 . 1 106 ALA 3 49 31 24 77.4 1.8 >sigma 1 107 GLU 5 29 26 14 53.8 0.5 . 1 108 VAL 5 46 43 27 62.8 1.0 . 1 109 PHE 7 79 87 52 59.8 0.8 . 1 110 GLU 5 33 32 19 59.4 0.8 . 1 111 GLN 7 23 23 12 52.2 0.4 . 1 112 GLU 5 31 29 19 65.5 1.1 >sigma 1 113 ILE 6 73 72 45 62.5 0.9 . 1 114 ASP 4 34 15 13 86.7 2.3 >sigma 1 115 PRO 5 17 22 13 59.1 0.8 . 1 116 VAL 5 65 52 33 63.5 1.0 . 1 117 MET 6 43 57 29 50.9 0.3 . 1 118 GLN 7 25 15 8 53.3 0.4 . 1 119 SER 4 22 11 5 45.5 0.0 . 1 120 LEU 7 61 59 33 55.9 0.6 . 1 121 GLY 3 11 18 6 33.3 -0.7 . stop_ save_
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