NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
456149 | 2kma | 15615 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2kma save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 178 _NOE_completeness_stats.Total_atom_count 2271 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 791 _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 63.0 _NOE_completeness_stats.Constraint_unexpanded_count 4567 _NOE_completeness_stats.Constraint_count 5306 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2661 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 1590 _NOE_completeness_stats.Constraint_surplus_count 517 _NOE_completeness_stats.Constraint_observed_count 3199 _NOE_completeness_stats.Constraint_expected_count 2296 _NOE_completeness_stats.Constraint_matched_count 1447 _NOE_completeness_stats.Constraint_unmatched_count 1752 _NOE_completeness_stats.Constraint_exp_nonobs_count 849 _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 1111 646 538 83.3 1.0 >sigma medium-range 776 550 318 57.8 -0.4 . long-range 1312 1100 591 53.7 -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 59 45 8 13 14 9 0 0 0 0 . 1 76.3 76.3 shell 2.00 2.50 246 196 8 44 82 32 22 2 3 2 . 1 79.7 79.0 shell 2.50 3.00 431 325 1 20 57 94 74 41 21 6 . 11 75.4 76.9 shell 3.00 3.50 600 362 0 10 32 44 72 79 62 27 . 36 60.3 69.5 shell 3.50 4.00 960 519 1 2 2 17 58 98 123 74 . 144 54.1 63.0 shell 4.00 4.50 1535 626 0 1 6 1 23 39 98 96 . 362 40.8 54.1 shell 4.50 5.00 1881 437 0 0 0 0 6 15 49 36 . 331 23.2 43.9 shell 5.00 5.50 2281 337 0 0 0 1 0 6 22 25 . 283 14.8 35.6 shell 5.50 6.00 2632 206 0 0 1 0 0 2 6 12 . 185 7.8 28.7 shell 6.00 6.50 2914 75 0 0 0 0 1 4 3 6 . 61 2.6 23.1 shell 6.50 7.00 3209 33 0 0 0 0 0 2 2 4 . 25 1.0 18.9 shell 7.00 7.50 3552 15 0 0 0 0 0 1 2 3 . 9 0.4 15.6 shell 7.50 8.00 3640 10 0 0 0 0 0 0 1 2 . 7 0.3 13.3 shell 8.00 8.50 3780 5 0 0 0 0 0 0 0 1 . 4 0.1 11.5 shell 8.50 9.00 4205 4 0 0 0 0 0 0 1 1 . 2 0.1 10.0 sums . . 31925 3195 18 90 194 198 256 289 393 295 . 1,462 . . 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 7 MET 6 10 11 6 54.5 -0.7 . 1 8 VAL 5 26 19 8 42.1 -1.5 >sigma 1 9 ALA 3 56 20 16 80.0 0.8 . 1 10 LEU 7 72 49 23 46.9 -1.2 >sigma 1 11 SER 4 45 23 21 91.3 1.4 >sigma 1 12 LEU 7 67 64 29 45.3 -1.3 >sigma 1 13 LYS 7 64 27 25 92.6 1.5 >sigma 1 14 ILE 6 91 65 42 64.6 -0.1 . 1 15 SER 4 45 26 22 84.6 1.0 >sigma 1 16 ILE 6 89 52 37 71.2 0.2 . 1 17 GLY 3 21 9 7 77.8 0.6 . 1 18 ASN 6 18 8 7 87.5 1.2 >sigma 1 19 VAL 5 59 30 24 80.0 0.8 . 1 20 VAL 5 49 30 22 73.3 0.4 . 1 21 LYS 7 50 40 27 67.5 0.0 . 1 22 THR 4 38 16 16 100.0 2.0 >sigma 1 23 MET 6 59 47 29 61.7 -0.3 . 1 24 GLN 7 53 25 21 84.0 1.0 >sigma 1 25 PHE 7 84 69 48 69.6 0.2 . 1 26 GLU 5 45 25 22 88.0 1.2 >sigma 1 27 PRO 5 50 37 25 67.6 0.0 . 1 28 SER 4 24 11 11 100.0 2.0 >sigma 1 29 THR 4 59 31 26 83.9 1.0 . 1 30 MET 6 51 46 31 67.4 0.0 . 1 31 VAL 5 86 63 44 69.8 0.2 . 1 32 TYR 6 55 32 28 87.5 1.2 >sigma 1 33 ASP 4 42 25 17 68.0 0.1 . 1 34 ALA 3 63 36 28 77.8 0.6 . 1 35 CYS 4 46 24 19 79.2 0.7 . 1 36 ARG 7 42 29 17 58.6 -0.5 . 1 37 MET 6 58 44 28 63.6 -0.2 . 1 38 ILE 6 100 72 53 73.6 0.4 . 1 39 ARG 7 53 44 22 50.0 -1.0 >sigma 1 40 GLU 5 28 21 16 76.2 0.5 . 1 41 ARG 7 33 28 14 50.0 -1.0 >sigma 1 42 ILE 6 78 61 42 68.9 0.1 . 1 43 PRO 5 27 15 13 86.7 1.2 >sigma 1 44 GLU 5 43 26 20 76.9 0.6 . 1 45 ALA 3 48 40 26 65.0 -0.1 . 1 46 LEU 7 52 33 15 45.5 -1.3 >sigma 1 47 ALA 3 31 10 7 70.0 0.2 . 1 48 GLY 3 30 14 11 78.6 0.7 . 1 49 PRO 5 33 20 13 65.0 -0.1 . 1 50 PRO 5 24 28 11 39.3 -1.6 >sigma 1 51 ASN 6 26 14 12 85.7 1.1 >sigma 1 52 ASP 4 37 24 14 58.3 -0.5 . 1 53 PHE 7 77 49 36 73.5 0.4 . 1 54 GLY 3 32 24 17 70.8 0.2 . 1 55 LEU 7 83 65 34 52.3 -0.9 . 1 56 PHE 7 80 47 26 55.3 -0.7 . 1 57 LEU 7 80 53 30 56.6 -0.6 . 1 58 SER 4 40 19 13 68.4 0.1 . 1 59 ASP 4 37 18 14 77.8 0.6 . 1 60 ASP 4 19 12 9 75.0 0.5 . 1 61 ASP 4 38 26 18 69.2 0.1 . 1 62 PRO 5 19 14 10 71.4 0.3 . 1 63 LYS 7 20 16 12 75.0 0.5 . 1 64 LYS 7 45 31 23 74.2 0.4 . 1 65 GLY 3 34 23 19 82.6 0.9 . 1 66 ILE 6 54 30 20 66.7 -0.0 . 1 67 TRP 10 83 54 36 66.7 -0.0 . 1 68 LEU 7 98 76 47 61.8 -0.3 . 1 69 GLU 5 50 26 19 73.1 0.4 . 1 70 ALA 3 47 27 26 96.3 1.7 >sigma 1 71 GLY 3 22 13 12 92.3 1.5 >sigma 1 72 LYS 7 70 71 33 46.5 -1.2 >sigma 1 73 ALA 3 57 32 27 84.4 1.0 >sigma 1 74 LEU 7 84 59 36 61.0 -0.4 . 1 75 ASP 4 48 24 17 70.8 0.2 . 1 76 TYR 6 46 32 22 68.8 0.1 . 1 77 TYR 6 68 47 34 72.3 0.3 . 1 78 MET 6 21 14 11 78.6 0.7 . 1 79 LEU 7 66 59 31 52.5 -0.9 . 1 80 ARG 7 37 24 18 75.0 0.5 . 1 81 ASN 6 45 29 20 69.0 0.1 . 1 82 GLY 3 22 9 9 100.0 2.0 >sigma 1 83 ASP 4 34 22 16 72.7 0.3 . 1 84 THR 4 48 22 19 86.4 1.1 >sigma 1 85 MET 6 81 57 33 57.9 -0.5 . 1 86 GLU 5 65 38 29 76.3 0.6 . 1 87 TYR 6 100 55 43 78.2 0.7 . 1 88 ARG 7 61 45 25 55.6 -0.7 . 1 89 LYS 7 65 57 30 52.6 -0.8 . 1 90 LYS 7 59 48 29 60.4 -0.4 . 1 91 GLN 7 73 55 32 58.2 -0.5 . 1 92 ARG 7 36 39 16 41.0 -1.5 >sigma 1 93 PRO 5 23 17 11 64.7 -0.1 . 1 94 LEU 7 31 49 17 34.7 -1.9 >sigma 1 95 LYS 7 24 18 12 66.7 -0.0 . 1 96 ILE 6 45 49 20 40.8 -1.5 >sigma 1 97 ARG 7 28 31 18 58.1 -0.5 . 1 98 MET 6 64 46 29 63.0 -0.2 . 1 99 LEU 7 35 21 16 76.2 0.5 . 1 100 ASP 4 22 12 11 91.7 1.5 >sigma 1 101 GLY 3 27 14 14 100.0 2.0 >sigma 1 102 THR 4 39 21 16 76.2 0.5 . 1 103 VAL 5 38 31 18 58.1 -0.5 . 1 104 LYS 7 58 56 27 48.2 -1.1 >sigma 1 105 THR 4 44 25 21 84.0 1.0 >sigma 1 106 ILE 6 76 65 29 44.6 -1.3 >sigma 1 107 MET 6 53 48 23 47.9 -1.1 >sigma 1 108 VAL 5 51 59 28 47.5 -1.2 >sigma 1 109 ASP 4 37 32 20 62.5 -0.3 . 1 110 ASP 4 31 20 12 60.0 -0.4 . 1 111 SER 4 34 23 15 65.2 -0.1 . 1 112 LYS 7 40 46 18 39.1 -1.6 >sigma 1 113 THR 4 27 14 13 92.9 1.5 >sigma 1 114 VAL 5 40 32 23 71.9 0.3 . 1 115 THR 4 39 19 18 94.7 1.6 >sigma 1 116 ASP 4 35 22 14 63.6 -0.2 . 1 117 MET 6 53 57 26 45.6 -1.3 >sigma 1 118 LEU 7 61 53 25 47.2 -1.2 >sigma 1 119 MET 6 38 25 15 60.0 -0.4 . 1 120 THR 4 55 31 21 67.7 0.0 . 1 121 ILE 6 56 65 26 40.0 -1.6 >sigma 1 122 CYS 4 49 33 25 75.8 0.5 . 1 123 ALA 3 43 19 17 89.5 1.3 >sigma 1 124 ARG 7 64 50 29 58.0 -0.5 . 1 125 ILE 6 67 42 27 64.3 -0.2 . 1 126 GLY 3 24 12 12 100.0 2.0 >sigma 1 127 ILE 6 69 37 34 91.9 1.5 >sigma 1 128 THR 4 14 9 9 100.0 2.0 >sigma 1 129 ASN 6 27 14 12 85.7 1.1 >sigma 1 130 HIS 6 26 28 7 25.0 -2.5 >sigma 1 131 ASP 4 24 10 6 60.0 -0.4 . 1 132 GLU 5 27 17 12 70.6 0.2 . 1 133 TYR 6 39 33 21 63.6 -0.2 . 1 134 SER 4 10 8 5 62.5 -0.3 . 1 135 LEU 7 21 37 10 27.0 -2.4 >sigma 1 136 VAL 5 24 18 12 66.7 -0.0 . 1 137 ARG 7 25 38 11 28.9 -2.3 >sigma 1 138 GLU 5 21 13 9 69.2 0.1 . 1 139 LEU 7 47 46 24 52.2 -0.9 . 1 140 MET 6 23 15 10 66.7 -0.0 . 1 141 GLU 5 40 40 22 55.0 -0.7 . 1 142 GLU 5 15 13 8 61.5 -0.3 . 1 143 LYS 7 21 20 12 60.0 -0.4 . 1 144 LYS 7 21 32 10 31.3 -2.1 >sigma 1 175 TYR 6 22 15 8 53.3 -0.8 . 1 176 SER 4 12 17 8 47.1 -1.2 >sigma 1 177 ASP 4 7 12 6 50.0 -1.0 >sigma 1 178 GLN 7 8 19 6 31.6 -2.1 >sigma stop_ save_
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