NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
551625 | 2luh | 18521 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2luh save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 226 _NOE_completeness_stats.Total_atom_count 3577 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1250 _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 48.8 _NOE_completeness_stats.Constraint_unexpanded_count 4081 _NOE_completeness_stats.Constraint_count 4081 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3622 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 265 _NOE_completeness_stats.Constraint_intraresidue_count 1026 _NOE_completeness_stats.Constraint_surplus_count 93 _NOE_completeness_stats.Constraint_observed_count 2697 _NOE_completeness_stats.Constraint_expected_count 3551 _NOE_completeness_stats.Constraint_matched_count 1732 _NOE_completeness_stats.Constraint_unmatched_count 965 _NOE_completeness_stats.Constraint_exp_nonobs_count 1819 _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 933 1136 754 66.4 0.8 . medium-range 1181 1121 574 51.2 0.3 . long-range 583 884 404 45.7 0.2 . intermolecular 0 410 0 0.0 -1.3 >sigma 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 27 14 0 2 0 4 0 0 8 0 . 0 51.9 51.9 shell 2.00 2.50 284 165 0 31 0 72 0 0 61 0 . 1 58.1 57.6 shell 2.50 3.00 772 545 0 161 0 237 3 0 140 0 . 4 70.6 66.9 shell 3.00 3.50 875 402 0 4 0 206 0 0 186 0 . 6 45.9 57.5 shell 3.50 4.00 1593 606 0 0 0 231 0 0 357 0 . 18 38.0 48.8 shell 4.00 4.50 2290 553 0 0 0 1 1 0 519 0 . 32 24.1 39.1 shell 4.50 5.00 3122 294 0 0 0 0 0 0 253 0 . 41 9.4 28.8 shell 5.00 5.50 4052 82 0 0 0 0 0 0 46 0 . 36 2.0 20.4 shell 5.50 6.00 4543 33 0 0 0 0 0 0 3 0 . 30 0.7 15.3 shell 6.00 6.50 4796 3 0 0 0 0 0 0 1 0 . 2 0.1 12.1 shell 6.50 7.00 5391 0 0 0 0 0 0 0 0 0 . 0 0.0 9.7 shell 7.00 7.50 5704 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1 shell 7.50 8.00 6533 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7 shell 8.00 8.50 7092 0 0 0 0 0 0 0 0 0 . 0 0.0 5.7 shell 8.50 9.00 7268 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0 sums . . 54342 2697 0 198 0 751 4 0 1,574 0 . 170 . . 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 3 5 3 60.0 0.4 . 1 2 ALA 3 15 15 9 60.0 0.4 . 1 3 SER 4 11 11 7 63.6 0.6 . 1 4 ASN 6 15 15 9 60.0 0.4 . 1 5 ALA 3 31 31 22 71.0 1.0 . 1 6 ALA 3 22 16 13 81.3 1.5 >sigma 1 7 ARG 7 20 29 14 48.3 -0.2 . 1 8 VAL 5 37 51 29 56.9 0.2 . 1 9 VAL 5 45 46 27 58.7 0.3 . 1 10 ALA 3 19 21 12 57.1 0.3 . 1 11 THR 4 33 28 20 71.4 1.0 >sigma 1 12 ALA 3 35 37 25 67.6 0.8 . 1 13 LYS 7 22 23 15 65.2 0.7 . 1 14 ASP 4 22 19 17 89.5 1.9 >sigma 1 15 PHE 7 47 62 32 51.6 -0.0 . 1 16 ASP 4 14 18 12 66.7 0.8 . 1 17 LYS 7 17 15 12 80.0 1.4 >sigma 1 18 VAL 5 22 26 16 61.5 0.5 . 1 19 GLY 3 10 13 6 46.2 -0.3 . 1 20 LEU 7 16 46 13 28.3 -1.2 >sigma 1 21 GLY 3 16 15 7 46.7 -0.3 . 1 22 ILE 6 39 57 25 43.9 -0.4 . 1 23 ILE 6 44 64 28 43.8 -0.4 . 1 24 GLY 3 26 28 18 64.3 0.6 . 1 25 TYR 6 51 46 29 63.0 0.6 . 1 26 TYR 6 37 52 25 48.1 -0.2 . 1 27 LEU 7 40 59 27 45.8 -0.3 . 1 28 GLN 7 30 39 14 35.9 -0.8 . 1 29 LEU 7 29 40 21 52.5 0.0 . 1 30 TYR 6 45 60 30 50.0 -0.1 . 1 31 ALA 3 33 39 20 51.3 -0.0 . 1 32 VAL 5 42 56 32 57.1 0.3 . 1 33 GLU 5 22 28 14 50.0 -0.1 . 1 34 LEU 7 35 43 26 60.5 0.4 . 1 35 ILE 6 45 60 32 53.3 0.1 . 1 36 LEU 7 22 33 20 60.6 0.4 . 1 37 SER 4 12 12 8 66.7 0.8 . 1 38 GLU 5 13 16 8 50.0 -0.1 . 1 39 GLU 5 5 7 3 42.9 -0.5 . 1 40 ASP 4 8 11 5 45.5 -0.3 . 1 41 ARG 7 15 27 11 40.7 -0.6 . 1 42 SER 4 10 18 5 27.8 -1.3 >sigma 1 43 GLN 7 15 10 7 70.0 0.9 . 1 44 GLU 5 11 14 7 50.0 -0.1 . 1 45 MET 6 31 44 19 43.2 -0.5 . 1 46 THR 4 32 22 15 68.2 0.8 . 1 47 ALA 3 20 16 12 75.0 1.2 >sigma 1 48 LEU 7 34 38 24 63.2 0.6 . 1 49 ALA 3 34 37 25 67.6 0.8 . 1 50 THR 4 22 18 14 77.8 1.3 >sigma 1 51 GLU 5 23 21 13 61.9 0.5 . 1 52 LEU 7 42 58 30 51.7 -0.0 . 1 53 LEU 7 29 38 21 55.3 0.2 . 1 54 ASP 4 20 15 12 80.0 1.4 >sigma 1 55 THR 4 27 26 16 61.5 0.5 . 1 56 ILE 6 41 56 27 48.2 -0.2 . 1 57 GLU 5 21 20 13 65.0 0.7 . 1 58 ALA 3 20 17 12 70.6 1.0 . 1 59 PHE 7 53 53 34 64.2 0.6 . 1 60 LYS 7 47 42 28 66.7 0.8 . 1 61 LYS 7 11 19 9 47.4 -0.2 . 1 62 GLU 5 12 19 8 42.1 -0.5 . 1 63 ILE 6 49 51 32 62.7 0.6 . 1 64 GLY 3 16 13 6 46.2 -0.3 . 1 65 GLY 3 21 22 12 54.5 0.1 . 1 66 GLU 5 13 10 9 90.0 2.0 >sigma 1 67 SER 4 15 18 14 77.8 1.3 >sigma 1 68 GLU 5 31 27 17 63.0 0.6 . 1 69 ALA 3 18 27 14 51.9 -0.0 . 1 70 GLU 5 13 11 10 90.9 2.0 >sigma 1 71 ASP 4 14 11 10 90.9 2.0 >sigma 1 72 SER 4 18 14 11 78.6 1.4 >sigma 1 73 ASP 4 14 16 8 50.0 -0.1 . 1 74 LYS 7 16 13 9 69.2 0.9 . 1 75 SER 4 17 15 11 73.3 1.1 >sigma 1 76 LEU 7 44 46 29 63.0 0.6 . 1 77 HIS 6 19 18 11 61.1 0.5 . 1 78 VAL 5 31 43 17 39.5 -0.6 . 1 79 MET 6 29 50 17 34.0 -0.9 . 1 80 ASN 6 32 28 21 75.0 1.2 >sigma 1 81 THR 4 38 35 18 51.4 -0.0 . 1 82 LEU 7 54 68 22 32.4 -1.0 >sigma 1 83 ILE 6 56 57 36 63.2 0.6 . 1 84 HIS 6 37 30 22 73.3 1.1 >sigma 1 85 ASP 4 14 18 8 44.4 -0.4 . 1 86 GLN 7 23 23 15 65.2 0.7 . 1 87 GLU 5 17 25 13 52.0 -0.0 . 1 88 LYS 7 22 53 16 30.2 -1.1 >sigma 1 89 ALA 3 29 31 18 58.1 0.3 . 1 90 LYS 7 31 65 24 36.9 -0.8 . 1 91 ILE 6 31 50 25 50.0 -0.1 . 1 92 TYR 6 31 44 19 43.2 -0.5 . 1 93 MET 6 27 55 19 34.5 -0.9 . 1 94 LEU 7 32 55 27 49.1 -0.2 . 1 95 ASN 6 16 36 12 33.3 -1.0 . 1 96 PHE 7 31 40 20 50.0 -0.1 . 1 97 THR 4 38 44 27 61.4 0.5 . 1 98 MET 6 24 43 17 39.5 -0.6 . 1 99 SER 4 18 16 12 75.0 1.2 >sigma 1 100 LEU 7 34 43 19 44.2 -0.4 . 1 101 TYR 6 34 56 23 41.1 -0.6 . 1 102 ASN 6 18 38 14 36.8 -0.8 . 1 103 GLU 5 17 24 13 54.2 0.1 . 1 104 LYS 7 28 66 21 31.8 -1.0 >sigma 1 105 LEU 7 33 55 19 34.5 -0.9 . 1 106 LYS 7 23 34 17 50.0 -0.1 . 1 107 GLN 7 23 28 17 60.7 0.4 . 1 108 LEU 7 27 46 19 41.3 -0.6 . 1 109 LYS 7 19 49 12 24.5 -1.4 >sigma 1 110 ASP 4 12 16 10 62.5 0.5 . 1 111 GLY 3 9 14 6 42.9 -0.5 . 1 112 PRO 5 2 8 2 25.0 -1.4 >sigma 1 113 TRP 10 41 39 20 51.3 -0.0 . 1 114 ASP 4 26 12 12 100.0 2.5 >sigma 1 115 VAL 5 33 22 22 100.0 2.5 >sigma 1 116 MET 6 21 18 12 66.7 0.8 . 1 117 LEU 7 49 57 29 50.9 -0.1 . 1 118 LYS 7 47 62 26 41.9 -0.5 . 1 119 ARG 7 28 25 16 64.0 0.6 . 1 120 SER 4 27 22 14 63.6 0.6 . 1 121 LEU 7 42 65 28 43.1 -0.5 . 1 122 TRP 10 52 56 33 58.9 0.4 . 1 123 CYS 4 24 18 15 83.3 1.6 >sigma 1 124 CYS 4 31 31 20 64.5 0.6 . 1 125 ILE 6 53 45 31 68.9 0.9 . 1 126 ASP 4 25 22 15 68.2 0.8 . 1 127 LEU 7 40 49 25 51.0 -0.1 . 1 128 PHE 7 57 59 34 57.6 0.3 . 1 129 SER 4 20 18 13 72.2 1.0 >sigma 1 130 CYS 4 22 30 14 46.7 -0.3 . 1 131 ILE 6 42 65 31 47.7 -0.2 . 1 132 LEU 7 45 49 31 63.3 0.6 . 1 133 HIS 6 31 34 19 55.9 0.2 . 1 134 LEU 7 44 60 33 55.0 0.2 . 1 135 TRP 10 46 64 28 43.8 -0.4 . 1 136 LYS 7 19 19 13 68.4 0.8 . 1 137 GLU 5 10 12 9 75.0 1.2 >sigma 1 138 ASN 6 19 31 12 38.7 -0.7 . 1 139 ILE 6 33 43 25 58.1 0.3 . 1 140 SER 4 8 15 4 26.7 -1.3 >sigma 1 141 GLU 5 7 11 6 54.5 0.1 . 1 142 THR 4 13 16 10 62.5 0.5 . 1 143 SER 4 19 19 12 63.2 0.6 . 1 144 THR 4 30 32 21 65.6 0.7 . 1 145 ASN 6 18 14 11 78.6 1.4 >sigma 1 146 SER 4 21 17 12 70.6 1.0 . 1 147 LEU 7 50 54 31 57.4 0.3 . 1 148 GLN 7 37 26 22 84.6 1.7 >sigma 1 149 LYS 7 20 36 14 38.9 -0.7 . 1 150 ARG 7 24 44 15 34.1 -0.9 . 1 151 ILE 6 44 44 27 61.4 0.5 . 1 152 LYS 7 21 47 15 31.9 -1.0 >sigma 1 153 TYR 6 36 47 25 53.2 0.1 . 1 154 CYS 4 31 28 16 57.1 0.3 . 1 155 LYS 7 26 62 19 30.6 -1.1 >sigma 1 156 ILE 6 36 66 22 33.3 -1.0 . 1 157 TYR 6 49 52 30 57.7 0.3 . 1 158 LEU 7 51 68 34 50.0 -0.1 . 1 159 SER 4 16 34 11 32.4 -1.0 >sigma 1 160 LYS 7 31 63 18 28.6 -1.2 >sigma 1 161 LEU 7 40 54 26 48.1 -0.2 . 1 162 ALA 3 13 21 10 47.6 -0.2 . 1 163 LYS 7 17 33 11 33.3 -1.0 . 1 164 GLY 3 8 11 7 63.6 0.6 . 1 165 GLU 5 9 27 8 29.6 -1.2 >sigma 1 166 ILE 6 55 52 32 61.5 0.5 . 1 167 GLY 3 11 10 4 40.0 -0.6 . 2 1 ILE 6 4 14 3 21.4 -1.6 >sigma 2 2 ASN 6 14 34 8 23.5 -1.5 >sigma 2 3 ILE 6 21 60 15 25.0 -1.4 >sigma 2 4 ASP 4 19 22 13 59.1 0.4 . 2 5 LYS 7 13 32 8 25.0 -1.4 >sigma 2 6 LEU 7 9 35 7 20.0 -1.7 >sigma 2 7 GLN 7 12 31 8 25.8 -1.4 >sigma 2 8 ASP 4 0 11 0 0.0 -2.7 >sigma 2 9 MET 6 0 9 0 0.0 -2.7 >sigma 2 10 GLN 7 0 8 0 0.0 -2.7 >sigma 2 11 ASP 4 0 8 0 0.0 -2.7 >sigma 2 12 GLU 5 0 19 0 0.0 -2.7 >sigma 2 13 MET 6 2 39 2 5.1 -2.4 >sigma 2 14 LEU 7 10 28 8 28.6 -1.2 >sigma 2 15 ASP 4 11 17 9 52.9 0.0 . 2 16 LEU 7 15 32 8 25.0 -1.4 >sigma 2 17 ILE 6 12 33 8 24.2 -1.4 >sigma 2 18 GLU 5 17 19 12 63.2 0.6 . 2 19 GLN 7 24 23 15 65.2 0.7 . 2 20 GLY 3 25 23 13 56.5 0.2 . 2 21 ASP 4 17 17 12 70.6 1.0 . 2 22 GLU 5 19 25 13 52.0 -0.0 . 2 23 LEU 7 21 59 13 22.0 -1.6 >sigma 2 24 GLN 7 21 18 13 72.2 1.0 >sigma 2 25 GLU 5 19 19 12 63.2 0.6 . 2 26 VAL 5 17 55 11 20.0 -1.7 >sigma 2 27 LEU 7 18 38 11 28.9 -1.2 >sigma 2 28 ALA 3 15 19 11 57.9 0.3 . 2 29 MET 6 15 23 8 34.8 -0.9 . 2 30 ASN 6 12 15 10 66.7 0.8 . 2 31 ASN 6 12 15 7 46.7 -0.3 . 2 32 ASN 6 7 12 7 58.3 0.3 . 2 33 SER 4 8 8 6 75.0 1.2 >sigma 2 34 GLY 3 7 13 3 23.1 -1.5 >sigma 2 35 GLU 5 16 20 9 45.0 -0.4 . 2 36 LEU 7 15 49 9 18.4 -1.7 >sigma 2 37 ASP 4 12 13 9 69.2 0.9 . 2 38 ASP 4 16 17 11 64.7 0.7 . 2 39 ILE 6 19 36 10 27.8 -1.3 >sigma 2 40 SER 4 9 14 5 35.7 -0.8 . 2 41 ASP 4 14 24 9 37.5 -0.8 . 2 42 ALA 3 14 11 9 81.8 1.5 >sigma 2 43 GLU 5 13 18 9 50.0 -0.1 . 2 44 LEU 7 21 59 12 20.3 -1.6 >sigma 2 45 ASP 4 19 24 13 54.2 0.1 . 2 46 ALA 3 20 15 11 73.3 1.1 >sigma 2 47 GLU 5 19 20 11 55.0 0.2 . 2 48 LEU 7 24 69 15 21.7 -1.6 >sigma 2 49 ASP 4 24 16 11 68.8 0.9 . 2 50 ALA 3 18 14 12 85.7 1.7 >sigma 2 51 LEU 7 16 34 9 26.5 -1.3 >sigma 2 52 ALA 3 24 29 16 55.2 0.2 . 2 53 GLN 7 20 24 13 54.2 0.1 . 2 54 GLU 5 13 16 5 31.3 -1.1 >sigma 2 55 ASP 4 8 22 5 22.7 -1.5 >sigma 2 56 PHE 7 18 38 9 23.7 -1.5 >sigma 2 57 THR 4 22 10 10 100.0 2.5 >sigma 2 58 LEU 7 26 21 12 57.1 0.3 . 2 59 PRO 5 12 8 6 75.0 1.2 >sigma stop_ save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 4:56:37 PM GMT (wattos1)