NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
607490 | 5i8n | 30017 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_5i8n save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 228 _NOE_completeness_stats.Total_atom_count 3678 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1298 _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 27.9 _NOE_completeness_stats.Constraint_unexpanded_count 3549 _NOE_completeness_stats.Constraint_count 6735 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3518 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 84 _NOE_completeness_stats.Constraint_intraresidue_count 664 _NOE_completeness_stats.Constraint_surplus_count 1007 _NOE_completeness_stats.Constraint_observed_count 4980 _NOE_completeness_stats.Constraint_expected_count 3341 _NOE_completeness_stats.Constraint_matched_count 933 _NOE_completeness_stats.Constraint_unmatched_count 4047 _NOE_completeness_stats.Constraint_exp_nonobs_count 2408 _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 1036 1082 456 42.1 1.3 >sigma medium-range 1598 979 250 25.5 -0.0 . long-range 1592 886 154 17.4 -0.7 . intermolecular 754 394 73 18.5 -0.6 . 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 34 8 0 6 2 0 0 0 0 0 . 0 23.5 23.5 shell 2.00 2.50 256 126 0 40 16 66 0 0 0 0 . 4 49.2 46.2 shell 2.50 3.00 550 246 0 66 24 152 0 0 0 0 . 4 44.7 45.2 shell 3.00 3.50 928 230 0 42 24 118 0 0 0 0 . 46 24.8 34.5 shell 3.50 4.00 1573 323 0 24 16 168 0 0 0 0 . 115 20.5 27.9 shell 4.00 4.50 2183 395 0 16 18 82 0 0 0 0 . 279 18.1 24.0 shell 4.50 5.00 3169 511 0 14 6 72 0 0 0 0 . 419 16.1 21.2 shell 5.00 5.50 4176 543 0 2 8 58 0 0 0 0 . 475 13.0 18.5 shell 5.50 6.00 4866 589 0 0 6 22 0 0 0 0 . 561 12.1 16.8 shell 6.00 6.50 5298 429 0 0 0 6 0 0 0 0 . 423 8.1 14.8 shell 6.50 7.00 5912 429 0 2 0 8 0 0 0 0 . 419 7.3 13.2 shell 7.00 7.50 6356 300 0 0 0 0 0 0 0 0 . 300 4.7 11.7 shell 7.50 8.00 7285 245 0 2 0 2 0 0 0 0 . 241 3.4 10.3 shell 8.00 8.50 7938 187 0 0 0 0 0 0 0 0 . 187 2.4 9.0 shell 8.50 9.00 8457 145 0 0 0 0 0 0 0 0 . 145 1.7 8.0 sums . . 58981 4706 0 214 120 754 0 0 0 0 . 3,618 . . 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 MET 6 0 4 0 0.0 -2.1 >sigma 1 2 THR 4 0 8 0 0.0 -2.1 >sigma 1 3 SER 4 0 8 0 0.0 -2.1 >sigma 1 4 LYS 7 28 22 5 22.7 -0.4 . 1 5 MET 6 68 43 12 27.9 -0.0 . 1 6 SER 4 29 20 7 35.0 0.5 . 1 7 GLN 7 60 13 6 46.2 1.3 >sigma 1 8 LEU 7 110 61 18 29.5 0.1 . 1 9 GLU 5 49 43 10 23.3 -0.4 . 1 10 ARG 7 72 28 13 46.4 1.3 >sigma 1 11 ASN 6 57 32 10 31.3 0.2 . 1 12 ILE 6 99 66 11 16.7 -0.8 . 1 13 GLU 5 53 26 12 46.2 1.3 >sigma 1 14 THR 4 38 27 8 29.6 0.1 . 1 15 ILE 6 80 64 15 23.4 -0.4 . 1 16 ILE 6 83 47 13 27.7 -0.0 . 1 17 ASN 6 34 17 4 23.5 -0.3 . 1 18 THR 4 61 34 12 35.3 0.5 . 1 19 PHE 7 44 39 5 12.8 -1.1 >sigma 1 20 HIS 6 33 21 7 33.3 0.4 . 1 21 GLN 7 73 28 13 46.4 1.3 >sigma 1 22 TYR 6 27 62 7 11.3 -1.2 >sigma 1 23 SER 4 34 28 9 32.1 0.3 . 1 24 VAL 5 48 33 13 39.4 0.8 . 1 25 LYS 7 46 30 7 23.3 -0.4 . 1 26 LEU 7 9 12 2 16.7 -0.8 . 1 27 GLY 3 0 9 0 0.0 -2.1 >sigma 1 28 HIS 6 0 7 0 0.0 -2.1 >sigma 1 29 PRO 5 15 25 2 8.0 -1.5 >sigma 1 30 ASP 4 18 8 4 50.0 1.6 >sigma 1 31 THR 4 47 24 10 41.7 1.0 . 1 32 LEU 7 84 68 13 19.1 -0.7 . 1 33 ASN 6 49 25 13 52.0 1.7 >sigma 1 34 GLN 7 76 33 11 33.3 0.4 . 1 35 GLY 3 19 16 6 37.5 0.7 . 1 36 GLU 5 61 41 12 29.3 0.1 . 1 37 PHE 7 72 75 13 17.3 -0.8 . 1 38 LYS 7 67 41 11 26.8 -0.1 . 1 39 GLU 5 45 28 9 32.1 0.3 . 1 40 LEU 7 58 66 13 19.7 -0.6 . 1 41 VAL 5 80 59 14 23.7 -0.3 . 1 42 ARG 7 80 27 12 44.4 1.2 >sigma 1 43 LYS 7 46 29 12 41.4 0.9 . 1 44 ASP 4 44 33 10 30.3 0.1 . 1 45 LEU 7 74 73 10 13.7 -1.1 >sigma 1 46 GLN 7 85 34 14 41.2 0.9 . 1 47 ASN 6 48 35 14 40.0 0.8 . 1 48 PHE 7 68 57 15 26.3 -0.1 . 1 49 LEU 7 105 66 12 18.2 -0.7 . 1 50 LYS 7 57 28 14 50.0 1.6 >sigma 1 51 LYS 7 48 31 5 16.1 -0.9 . 1 52 GLU 5 26 39 9 23.1 -0.4 . 1 53 ASN 6 45 31 9 29.0 0.1 . 1 54 LYS 7 18 11 2 18.2 -0.7 . 1 55 ASN 6 13 19 4 21.1 -0.5 . 1 56 GLU 5 23 21 4 19.0 -0.7 . 1 57 LYS 7 33 21 9 42.9 1.1 >sigma 1 58 VAL 5 62 39 7 17.9 -0.8 . 1 59 ILE 6 89 57 16 28.1 -0.0 . 1 60 GLU 5 47 28 13 46.4 1.3 >sigma 1 61 HIS 6 34 18 7 38.9 0.8 . 1 62 ILE 6 70 50 10 20.0 -0.6 . 1 63 MET 6 90 60 23 38.3 0.7 . 1 64 GLU 5 42 31 10 32.3 0.3 . 1 65 ASP 4 31 12 4 33.3 0.4 . 1 66 LEU 7 104 54 17 31.5 0.2 . 1 67 ASP 4 46 29 13 44.8 1.2 >sigma 1 68 THR 4 27 14 7 50.0 1.6 >sigma 1 69 ASN 6 18 14 8 57.1 2.1 >sigma 1 70 ALA 3 19 18 5 27.8 -0.0 . 1 71 ASP 4 27 18 8 44.4 1.2 >sigma 1 72 LYS 7 54 35 12 34.3 0.4 . 1 73 GLN 7 45 33 14 42.4 1.0 >sigma 1 74 LEU 7 89 73 17 23.3 -0.4 . 1 75 SER 4 32 18 6 33.3 0.4 . 1 76 PHE 7 41 28 7 25.0 -0.2 . 1 77 GLU 5 79 25 13 52.0 1.7 >sigma 1 78 GLU 5 73 39 13 33.3 0.4 . 1 79 PHE 7 54 41 7 17.1 -0.8 . 1 80 ILE 6 100 64 18 28.1 -0.0 . 1 81 MET 6 64 32 8 25.0 -0.2 . 1 82 LEU 7 83 68 17 25.0 -0.2 . 1 83 MET 6 69 56 8 14.3 -1.0 >sigma 1 84 ALA 3 75 42 23 54.8 1.9 >sigma 1 85 ARG 7 83 37 15 40.5 0.9 . 1 86 LEU 7 80 54 14 25.9 -0.2 . 1 87 THR 4 73 34 12 35.3 0.5 . 1 88 TRP 10 17 16 4 25.0 -0.2 . 1 89 ALA 3 25 18 4 22.2 -0.4 . 1 90 SER 4 14 23 2 8.7 -1.4 >sigma 1 91 HIS 6 0 20 0 0.0 -2.1 >sigma 1 92 GLU 5 23 16 3 18.8 -0.7 . 1 93 LYS 7 58 13 6 46.2 1.3 >sigma 1 94 MET 6 12 12 3 25.0 -0.2 . 1 95 HIS 6 12 6 1 16.7 -0.8 . 1 96 GLU 5 20 9 3 33.3 0.4 . 1 97 GLY 3 11 7 3 42.9 1.1 >sigma 1 98 ASP 4 22 11 3 27.3 -0.1 . 1 99 GLU 5 13 10 3 30.0 0.1 . 1 100 GLY 3 9 11 6 54.5 1.9 >sigma 1 101 PRO 5 8 10 4 40.0 0.8 . 1 102 GLY 3 4 6 2 33.3 0.4 . 1 103 HIS 6 5 8 3 37.5 0.7 . 1 104 HIS 6 7 5 1 20.0 -0.6 . 1 105 HIS 6 2 6 1 16.7 -0.8 . 1 106 LYS 7 0 9 0 0.0 -2.1 >sigma 1 107 PRO 5 27 16 3 18.8 -0.7 . 1 108 GLY 3 18 14 5 35.7 0.5 . 1 109 LEU 7 68 27 5 18.5 -0.7 . 1 110 GLY 3 7 12 1 8.3 -1.5 >sigma 1 111 GLU 5 43 20 7 35.0 0.5 . 1 112 GLY 3 11 5 2 40.0 0.8 . 1 113 THR 4 5 11 1 9.1 -1.4 >sigma 1 114 PRO 5 0 4 0 0.0 -2.1 >sigma 2 1 MET 6 0 4 0 0.0 -2.1 >sigma 2 2 THR 4 0 8 0 0.0 -2.1 >sigma 2 3 SER 4 0 8 0 0.0 -2.1 >sigma 2 4 LYS 7 28 22 5 22.7 -0.4 . 2 5 MET 6 68 42 11 26.2 -0.2 . 2 6 SER 4 29 20 7 35.0 0.5 . 2 7 GLN 7 60 13 6 46.2 1.3 >sigma 2 8 LEU 7 110 61 18 29.5 0.1 . 2 9 GLU 5 49 43 10 23.3 -0.4 . 2 10 ARG 7 72 28 13 46.4 1.3 >sigma 2 11 ASN 6 57 32 10 31.3 0.2 . 2 12 ILE 6 99 66 11 16.7 -0.8 . 2 13 GLU 5 53 26 12 46.2 1.3 >sigma 2 14 THR 4 38 27 8 29.6 0.1 . 2 15 ILE 6 80 64 15 23.4 -0.4 . 2 16 ILE 6 83 47 13 27.7 -0.0 . 2 17 ASN 6 34 17 4 23.5 -0.3 . 2 18 THR 4 61 34 12 35.3 0.5 . 2 19 PHE 7 44 39 5 12.8 -1.1 >sigma 2 20 HIS 6 33 21 7 33.3 0.4 . 2 21 GLN 7 73 28 13 46.4 1.3 >sigma 2 22 TYR 6 27 62 7 11.3 -1.2 >sigma 2 23 SER 4 34 28 9 32.1 0.3 . 2 24 VAL 5 48 33 13 39.4 0.8 . 2 25 LYS 7 46 30 7 23.3 -0.4 . 2 26 LEU 7 9 12 2 16.7 -0.8 . 2 27 GLY 3 0 9 0 0.0 -2.1 >sigma 2 28 HIS 6 0 7 0 0.0 -2.1 >sigma 2 29 PRO 5 15 25 2 8.0 -1.5 >sigma 2 30 ASP 4 18 8 4 50.0 1.6 >sigma 2 31 THR 4 47 24 10 41.7 1.0 . 2 32 LEU 7 84 68 13 19.1 -0.7 . 2 33 ASN 6 49 25 13 52.0 1.7 >sigma 2 34 GLN 7 76 33 11 33.3 0.4 . 2 35 GLY 3 19 16 6 37.5 0.7 . 2 36 GLU 5 61 40 12 30.0 0.1 . 2 37 PHE 7 72 75 13 17.3 -0.8 . 2 38 LYS 7 67 41 11 26.8 -0.1 . 2 39 GLU 5 45 28 9 32.1 0.3 . 2 40 LEU 7 58 65 13 20.0 -0.6 . 2 41 VAL 5 80 59 14 23.7 -0.3 . 2 42 ARG 7 80 27 12 44.4 1.2 >sigma 2 43 LYS 7 46 29 12 41.4 0.9 . 2 44 ASP 4 44 33 10 30.3 0.1 . 2 45 LEU 7 74 73 10 13.7 -1.1 >sigma 2 46 GLN 7 85 34 14 41.2 0.9 . 2 47 ASN 6 48 35 14 40.0 0.8 . 2 48 PHE 7 68 57 15 26.3 -0.1 . 2 49 LEU 7 105 66 12 18.2 -0.7 . 2 50 LYS 7 57 28 14 50.0 1.6 >sigma 2 51 LYS 7 48 31 5 16.1 -0.9 . 2 52 GLU 5 26 39 9 23.1 -0.4 . 2 53 ASN 6 45 31 9 29.0 0.1 . 2 54 LYS 7 18 11 2 18.2 -0.7 . 2 55 ASN 6 13 19 4 21.1 -0.5 . 2 56 GLU 5 23 21 4 19.0 -0.7 . 2 57 LYS 7 33 21 9 42.9 1.1 >sigma 2 58 VAL 5 62 39 7 17.9 -0.8 . 2 59 ILE 6 89 57 16 28.1 -0.0 . 2 60 GLU 5 47 28 13 46.4 1.3 >sigma 2 61 HIS 6 34 18 7 38.9 0.8 . 2 62 ILE 6 70 50 10 20.0 -0.6 . 2 63 MET 6 90 60 23 38.3 0.7 . 2 64 GLU 5 42 31 10 32.3 0.3 . 2 65 ASP 4 31 12 4 33.3 0.4 . 2 66 LEU 7 104 54 17 31.5 0.2 . 2 67 ASP 4 46 29 13 44.8 1.2 >sigma 2 68 THR 4 27 14 7 50.0 1.6 >sigma 2 69 ASN 6 18 14 8 57.1 2.1 >sigma 2 70 ALA 3 19 18 5 27.8 -0.0 . 2 71 ASP 4 27 18 8 44.4 1.2 >sigma 2 72 LYS 7 54 35 12 34.3 0.4 . 2 73 GLN 7 45 33 14 42.4 1.0 >sigma 2 74 LEU 7 89 73 17 23.3 -0.4 . 2 75 SER 4 32 18 6 33.3 0.4 . 2 76 PHE 7 41 28 7 25.0 -0.2 . 2 77 GLU 5 79 25 13 52.0 1.7 >sigma 2 78 GLU 5 73 39 13 33.3 0.4 . 2 79 PHE 7 54 41 7 17.1 -0.8 . 2 80 ILE 6 100 64 18 28.1 -0.0 . 2 81 MET 6 64 32 8 25.0 -0.2 . 2 82 LEU 7 83 68 17 25.0 -0.2 . 2 83 MET 6 69 56 8 14.3 -1.0 >sigma 2 84 ALA 3 75 42 23 54.8 1.9 >sigma 2 85 ARG 7 83 37 15 40.5 0.9 . 2 86 LEU 7 80 54 14 25.9 -0.2 . 2 87 THR 4 73 34 12 35.3 0.5 . 2 88 TRP 10 17 16 4 25.0 -0.2 . 2 89 ALA 3 25 18 4 22.2 -0.4 . 2 90 SER 4 14 23 2 8.7 -1.4 >sigma 2 91 HIS 6 0 20 0 0.0 -2.1 >sigma 2 92 GLU 5 23 16 3 18.8 -0.7 . 2 93 LYS 7 58 13 6 46.2 1.3 >sigma 2 94 MET 6 12 12 3 25.0 -0.2 . 2 95 HIS 6 12 6 1 16.7 -0.8 . 2 96 GLU 5 20 9 3 33.3 0.4 . 2 97 GLY 3 11 7 3 42.9 1.1 >sigma 2 98 ASP 4 22 11 3 27.3 -0.1 . 2 99 GLU 5 13 10 3 30.0 0.1 . 2 100 GLY 3 9 11 6 54.5 1.9 >sigma 2 101 PRO 5 8 10 4 40.0 0.8 . 2 102 GLY 3 4 6 2 33.3 0.4 . 2 103 HIS 6 5 8 3 37.5 0.7 . 2 104 HIS 6 7 5 1 20.0 -0.6 . 2 105 HIS 6 2 6 1 16.7 -0.8 . 2 106 LYS 7 0 9 0 0.0 -2.1 >sigma 2 107 PRO 5 27 16 3 18.8 -0.7 . 2 108 GLY 3 18 14 5 35.7 0.5 . 2 109 LEU 7 68 27 5 18.5 -0.7 . 2 110 GLY 3 7 12 1 8.3 -1.5 >sigma 2 111 GLU 5 43 21 8 38.1 0.7 . 2 112 GLY 3 11 5 2 40.0 0.8 . 2 113 THR 4 5 11 1 9.1 -1.4 >sigma 2 114 PRO 5 0 4 0 0.0 -2.1 >sigma stop_ save_
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