NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
603067 | 2n51 | 25690 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n51 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 133 _NOE_completeness_stats.Total_atom_count 2077 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 725 _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 49.1 _NOE_completeness_stats.Constraint_unexpanded_count 2529 _NOE_completeness_stats.Constraint_count 3788 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1826 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 102 _NOE_completeness_stats.Constraint_intraresidue_count 811 _NOE_completeness_stats.Constraint_surplus_count 402 _NOE_completeness_stats.Constraint_observed_count 2473 _NOE_completeness_stats.Constraint_expected_count 1627 _NOE_completeness_stats.Constraint_matched_count 799 _NOE_completeness_stats.Constraint_unmatched_count 1674 _NOE_completeness_stats.Constraint_exp_nonobs_count 828 _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 674 540 301 55.7 1.0 . medium-range 631 344 151 43.9 -0.7 . long-range 1168 743 347 46.7 -0.3 . 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 16 9 0 3 0 4 0 1 0 1 . 0 56.3 56.3 shell 2.00 2.50 170 82 0 19 0 29 0 23 0 10 . 1 48.2 48.9 shell 2.50 3.00 311 188 0 44 0 61 0 63 0 16 . 4 60.5 56.1 shell 3.00 3.50 424 217 0 29 0 66 0 79 0 30 . 13 51.2 53.9 shell 3.50 4.00 706 303 0 32 0 63 0 139 0 52 . 17 42.9 49.1 shell 4.00 4.50 1113 375 0 7 0 40 0 158 0 127 . 43 33.7 42.8 shell 4.50 5.00 1582 364 0 2 0 38 0 121 0 138 . 65 23.0 35.6 shell 5.00 5.50 1917 326 0 3 0 8 0 92 0 133 . 90 17.0 29.9 shell 5.50 6.00 2187 248 0 1 0 6 0 55 0 77 . 109 11.3 25.1 shell 6.00 6.50 2244 182 0 0 0 0 0 25 0 58 . 99 8.1 21.5 shell 6.50 7.00 2511 97 0 2 0 0 0 12 0 32 . 51 3.9 18.1 shell 7.00 7.50 2766 53 0 0 0 0 0 5 0 15 . 33 1.9 15.3 shell 7.50 8.00 2958 24 0 1 0 0 0 1 0 3 . 19 0.8 13.1 shell 8.00 8.50 3018 5 0 0 0 0 0 0 0 1 . 4 0.2 11.3 shell 8.50 9.00 3155 0 0 0 0 0 0 0 0 0 . 0 0.0 9.9 sums . . 25078 2473 0 143 0 315 0 774 0 693 . 548 . . 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 -2.9 >sigma 1 2 PRO 5 1 5 1 20.0 -1.6 >sigma 1 3 GLY 3 1 6 1 16.7 -1.8 >sigma 1 4 SER 4 1 6 0 0.0 -2.9 >sigma 1 5 GLU 5 2 8 1 12.5 -2.1 >sigma 1 6 ASP 4 3 9 3 33.3 -0.8 . 1 7 ASP 4 3 6 2 33.3 -0.8 . 1 8 ASP 4 4 7 3 42.9 -0.2 . 1 9 ILE 6 8 9 5 55.6 0.5 . 1 10 ASP 4 8 4 3 75.0 1.7 >sigma 1 11 LEU 7 7 8 3 37.5 -0.6 . 1 12 PHE 7 6 8 4 50.0 0.2 . 1 13 GLY 3 3 7 3 42.9 -0.2 . 1 14 SER 4 2 7 2 28.6 -1.1 >sigma 1 15 ASP 4 2 8 2 25.0 -1.3 >sigma 1 16 ASN 6 2 7 2 28.6 -1.1 >sigma 1 17 GLU 5 5 8 4 50.0 0.2 . 1 18 GLU 5 6 10 6 60.0 0.8 . 1 19 GLU 5 9 10 6 60.0 0.8 . 1 20 ASP 4 10 10 4 40.0 -0.4 . 1 21 LYS 7 18 10 5 50.0 0.2 . 1 22 GLU 5 23 17 10 58.8 0.7 . 1 23 ALA 3 12 17 7 41.2 -0.3 . 1 24 ALA 3 11 15 5 33.3 -0.8 . 1 25 GLN 7 28 17 9 52.9 0.4 . 1 26 LEU 7 24 24 9 37.5 -0.6 . 1 27 ARG 7 21 17 8 47.1 0.0 . 1 28 GLU 5 20 18 11 61.1 0.9 . 1 29 GLU 5 17 21 12 57.1 0.6 . 1 30 ARG 7 21 19 8 42.1 -0.3 . 1 31 LEU 7 27 20 9 45.0 -0.1 . 1 32 ARG 7 16 19 8 42.1 -0.3 . 1 33 GLN 7 23 22 10 45.5 -0.1 . 1 34 TYR 6 29 24 12 50.0 0.2 . 1 35 ALA 3 14 14 8 57.1 0.6 . 1 36 GLU 5 8 14 4 28.6 -1.1 >sigma 1 37 LYS 7 7 16 2 12.5 -2.1 >sigma 1 38 LYS 7 14 16 6 37.5 -0.6 . 1 39 ALA 3 6 8 4 50.0 0.2 . 1 40 LYS 7 5 8 4 50.0 0.2 . 1 41 LYS 7 6 9 4 44.4 -0.1 . 1 42 PRO 5 7 7 2 28.6 -1.1 >sigma 1 43 ALA 3 4 7 2 28.6 -1.1 >sigma 1 44 LEU 7 3 9 3 33.3 -0.8 . 1 45 VAL 5 11 17 5 29.4 -1.1 >sigma 1 46 ALA 3 12 13 7 53.8 0.4 . 1 47 LYS 7 38 33 15 45.5 -0.1 . 1 48 SER 4 34 25 14 56.0 0.6 . 1 49 SER 4 49 29 16 55.2 0.5 . 1 50 ILE 6 95 57 26 45.6 -0.1 . 1 51 LEU 7 81 50 32 64.0 1.0 >sigma 1 52 LEU 7 92 59 27 45.8 -0.1 . 1 53 ASP 4 71 30 14 46.7 -0.0 . 1 54 VAL 5 61 54 21 38.9 -0.5 . 1 55 LYS 7 49 32 8 25.0 -1.3 >sigma 1 56 PRO 5 84 39 27 69.2 1.4 >sigma 1 57 TRP 10 100 34 30 88.2 2.5 >sigma 1 58 ASP 4 34 20 13 65.0 1.1 >sigma 1 59 ASP 4 19 13 6 46.2 -0.0 . 1 60 GLU 5 17 12 5 41.7 -0.3 . 1 61 THR 4 58 29 21 72.4 1.5 >sigma 1 62 ASP 4 32 10 5 50.0 0.2 . 1 63 MET 6 57 35 17 48.6 0.1 . 1 64 ALA 3 23 14 7 50.0 0.2 . 1 65 GLN 7 52 26 14 53.8 0.4 . 1 66 LEU 7 94 59 31 52.5 0.3 . 1 67 GLU 5 61 33 17 51.5 0.3 . 1 68 ALA 3 35 19 11 57.9 0.7 . 1 69 CYS 4 54 22 12 54.5 0.5 . 1 70 VAL 5 107 54 33 61.1 0.9 . 1 71 ARG 7 59 30 20 66.7 1.2 >sigma 1 72 SER 4 35 13 7 53.8 0.4 . 1 73 ILE 6 112 58 33 56.9 0.6 . 1 74 GLN 7 26 12 6 50.0 0.2 . 1 75 LEU 7 64 49 21 42.9 -0.2 . 1 76 ASP 4 18 11 6 54.5 0.5 . 1 77 GLY 3 25 19 8 42.1 -0.3 . 1 78 LEU 7 119 65 41 63.1 1.0 . 1 79 VAL 5 37 26 12 46.2 -0.0 . 1 80 TRP 10 101 38 22 57.9 0.7 . 1 81 GLY 3 32 17 8 47.1 0.0 . 1 82 ALA 3 23 13 9 69.2 1.4 >sigma 1 83 SER 4 34 20 15 75.0 1.7 >sigma 1 84 LYS 7 54 32 19 59.4 0.8 . 1 85 LEU 7 50 31 14 45.2 -0.1 . 1 86 VAL 5 41 32 14 43.8 -0.2 . 1 87 PRO 5 23 23 10 43.5 -0.2 . 1 88 VAL 5 21 34 13 38.2 -0.5 . 1 89 GLY 3 13 11 4 36.4 -0.6 . 1 90 TYR 6 6 7 0 0.0 -2.9 >sigma 1 91 GLY 3 3 8 1 12.5 -2.1 >sigma 1 92 ILE 6 62 30 19 63.3 1.0 . 1 93 ARG 7 45 38 20 52.6 0.3 . 1 94 LYS 7 32 53 11 20.8 -1.6 >sigma 1 95 LEU 7 69 64 30 46.9 -0.0 . 1 96 GLN 7 85 49 28 57.1 0.6 . 1 97 ILE 6 111 54 34 63.0 1.0 . 1 98 GLN 7 72 37 24 64.9 1.1 >sigma 1 99 CYS 4 51 24 8 33.3 -0.8 . 1 100 VAL 5 40 43 14 32.6 -0.9 . 1 101 VAL 5 87 49 25 51.0 0.2 . 1 102 GLU 5 17 38 4 10.5 -2.2 >sigma 1 103 ASP 4 24 18 8 44.4 -0.1 . 1 104 ASP 4 23 19 10 52.6 0.3 . 1 105 LYS 7 30 30 10 33.3 -0.8 . 1 106 VAL 5 69 57 23 40.4 -0.4 . 1 107 GLY 3 30 12 5 41.7 -0.3 . 1 108 THR 4 65 32 22 68.8 1.3 >sigma 1 109 ASP 4 30 15 7 46.7 -0.0 . 1 110 LEU 7 66 40 16 40.0 -0.4 . 1 111 LEU 7 81 66 29 43.9 -0.2 . 1 112 GLU 5 61 28 18 64.3 1.1 >sigma 1 113 GLU 5 30 16 7 43.8 -0.2 . 1 114 GLU 5 53 35 16 45.7 -0.1 . 1 115 ILE 6 86 65 27 41.5 -0.3 . 1 116 THR 4 46 25 13 52.0 0.3 . 1 117 LYS 7 38 14 9 64.3 1.1 >sigma 1 118 PHE 7 70 41 16 39.0 -0.5 . 1 119 GLU 5 29 27 9 33.3 -0.8 . 1 120 GLU 5 32 13 9 69.2 1.4 >sigma 1 121 HIS 6 53 24 18 75.0 1.7 >sigma 1 122 VAL 5 88 53 20 37.7 -0.6 . 1 123 GLN 7 85 30 25 83.3 2.2 >sigma 1 124 SER 4 27 17 11 64.7 1.1 >sigma 1 125 VAL 5 52 37 12 32.4 -0.9 . 1 126 ASP 4 48 11 5 45.5 -0.1 . 1 127 ILE 6 51 32 20 62.5 0.9 . 1 128 ALA 3 47 20 14 70.0 1.4 >sigma 1 129 ALA 3 37 21 17 81.0 2.1 >sigma 1 130 PHE 7 34 28 11 39.3 -0.5 . 1 131 ASN 6 45 20 13 65.0 1.1 >sigma 1 132 LYS 7 24 14 6 42.9 -0.2 . 1 133 ILE 6 58 35 21 60.0 0.8 . stop_ save_
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