NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
550304 | 2lkn | 18001 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lkn save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 165 _NOE_completeness_stats.Total_atom_count 2608 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 919 _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 60.1 _NOE_completeness_stats.Constraint_unexpanded_count 3606 _NOE_completeness_stats.Constraint_count 3606 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2376 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 505 _NOE_completeness_stats.Constraint_surplus_count 120 _NOE_completeness_stats.Constraint_observed_count 2981 _NOE_completeness_stats.Constraint_expected_count 2288 _NOE_completeness_stats.Constraint_matched_count 1375 _NOE_completeness_stats.Constraint_unmatched_count 1606 _NOE_completeness_stats.Constraint_exp_nonobs_count 913 _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 932 663 429 64.7 1.0 . medium-range 711 490 294 60.0 -0.2 . long-range 1338 1135 652 57.4 -0.8 . 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 7 6 0 1 1 0 1 1 1 0 . 1 85.7 85.7 shell 2.00 2.50 358 294 1 55 41 42 37 42 21 22 . 33 82.1 82.2 shell 2.50 3.00 415 276 0 18 40 36 52 41 29 20 . 40 66.5 73.8 shell 3.00 3.50 581 331 0 1 27 57 49 55 41 35 . 66 57.0 66.6 shell 3.50 4.00 927 468 0 0 4 49 67 95 84 61 . 108 50.5 60.1 shell 4.00 4.50 1474 586 0 0 0 3 107 125 101 81 . 169 39.8 52.1 shell 4.50 5.00 2079 539 0 0 0 0 2 146 120 78 . 193 25.9 42.8 shell 5.00 5.50 2381 337 0 0 0 0 0 3 94 57 . 183 14.2 34.5 shell 5.50 6.00 2883 124 0 0 0 0 0 0 3 29 . 92 4.3 26.7 shell 6.00 6.50 3305 14 0 0 0 0 0 0 0 0 . 14 0.4 20.6 shell 6.50 7.00 3594 5 0 0 0 0 0 0 0 0 . 5 0.1 16.6 shell 7.00 7.50 3931 0 0 0 0 0 0 0 0 0 . 0 0.0 13.6 shell 7.50 8.00 4276 1 0 0 0 0 0 0 0 0 . 1 0.0 11.4 shell 8.00 8.50 4751 0 0 0 0 0 0 0 0 0 . 0 0.0 9.6 shell 8.50 9.00 5029 0 0 0 0 0 0 0 0 0 . 0 0.0 8.3 sums . . 35991 2981 1 75 113 187 315 508 494 383 . 905 . . 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 ALA 3 0 2 0 0.0 -2.6 >sigma 1 2 ASP 4 11 8 5 62.5 0.2 . 1 3 ILE 6 30 30 17 56.7 -0.0 . 1 4 ILE 6 37 31 14 45.2 -0.6 . 1 5 ALA 3 26 18 11 61.1 0.2 . 1 6 ARG 7 21 23 11 47.8 -0.5 . 1 7 LEU 7 52 56 26 46.4 -0.5 . 1 8 ARG 7 26 23 12 52.2 -0.3 . 1 9 GLU 5 22 14 7 50.0 -0.4 . 1 10 ASP 4 40 21 18 85.7 1.3 >sigma 1 11 GLY 3 20 12 6 50.0 -0.4 . 1 12 ILE 6 55 48 26 54.2 -0.2 . 1 13 GLN 7 23 21 13 61.9 0.2 . 1 14 LYS 7 15 36 5 13.9 -2.0 >sigma 1 15 ARG 7 20 17 9 52.9 -0.2 . 1 16 VAL 5 41 24 19 79.2 1.0 . 1 17 ILE 6 53 37 25 67.6 0.5 . 1 18 GLN 7 45 32 22 68.8 0.5 . 1 19 GLU 5 13 15 8 53.3 -0.2 . 1 20 GLY 3 23 22 11 50.0 -0.4 . 1 21 ARG 7 17 12 9 75.0 0.8 . 1 22 GLY 3 12 7 6 85.7 1.3 >sigma 1 23 GLU 5 10 7 5 71.4 0.6 . 1 24 LEU 7 27 26 13 50.0 -0.4 . 1 25 PRO 5 22 26 12 46.2 -0.5 . 1 26 ASP 4 12 14 6 42.9 -0.7 . 1 27 PHE 7 74 58 45 77.6 0.9 . 1 28 GLN 7 23 15 10 66.7 0.4 . 1 29 ASP 4 12 10 5 50.0 -0.4 . 1 30 GLY 3 22 16 8 50.0 -0.4 . 1 31 THR 4 54 38 31 81.6 1.1 >sigma 1 32 LYS 7 65 51 31 60.8 0.1 . 1 33 ALA 3 73 37 29 78.4 0.9 . 1 34 THR 4 56 30 22 73.3 0.7 . 1 35 PHE 7 125 67 55 82.1 1.1 >sigma 1 36 HIS 6 72 43 36 83.7 1.2 >sigma 1 37 TYR 6 103 49 43 87.8 1.4 >sigma 1 38 ARG 7 64 57 26 45.6 -0.6 . 1 39 THR 4 71 36 24 66.7 0.4 . 1 40 LEU 7 58 50 24 48.0 -0.4 . 1 41 HIS 6 50 49 25 51.0 -0.3 . 1 42 SER 4 26 20 17 85.0 1.2 >sigma 1 43 ASP 4 11 7 5 71.4 0.6 . 1 44 ASP 4 15 16 7 43.8 -0.6 . 1 45 GLU 5 24 22 14 63.6 0.3 . 1 46 GLY 3 23 12 9 75.0 0.8 . 1 47 THR 4 31 25 17 68.0 0.5 . 1 48 VAL 5 42 35 20 57.1 -0.0 . 1 49 LEU 7 74 57 31 54.4 -0.2 . 1 50 ASP 4 42 20 18 90.0 1.5 >sigma 1 51 ASP 4 37 21 16 76.2 0.8 . 1 52 SER 4 40 24 14 58.3 0.0 . 1 53 ARG 7 43 44 20 45.5 -0.6 . 1 54 ALA 3 27 22 11 50.0 -0.4 . 1 55 ARG 7 17 19 9 47.4 -0.5 . 1 56 GLY 3 21 12 11 91.7 1.6 >sigma 1 57 LYS 7 24 17 13 76.5 0.9 . 1 58 PRO 5 42 24 20 83.3 1.2 >sigma 1 59 MET 6 68 45 38 84.4 1.2 >sigma 1 60 GLU 5 41 26 21 80.8 1.1 >sigma 1 61 LEU 7 115 66 52 78.8 1.0 . 1 62 ILE 6 49 58 22 37.9 -0.9 . 1 63 ILE 6 94 59 47 79.7 1.0 >sigma 1 64 GLY 3 25 8 5 62.5 0.2 . 1 65 LYS 7 13 20 8 40.0 -0.8 . 1 66 LYS 7 12 24 5 20.8 -1.7 >sigma 1 67 PHE 7 84 53 35 66.0 0.4 . 1 68 LYS 7 27 16 14 87.5 1.4 >sigma 1 69 LEU 7 90 68 43 63.2 0.3 . 1 70 PRO 5 20 17 11 64.7 0.3 . 1 71 VAL 5 47 52 22 42.3 -0.7 . 1 72 TRP 10 114 75 56 74.7 0.8 . 1 73 GLU 5 44 35 25 71.4 0.6 . 1 74 THR 4 29 22 10 45.5 -0.6 . 1 75 ILE 6 23 47 11 23.4 -1.6 >sigma 1 76 VAL 5 58 49 29 59.2 0.1 . 1 77 CYS 4 42 19 15 78.9 1.0 . 1 78 THR 4 38 30 21 70.0 0.6 . 1 79 MET 6 38 50 17 34.0 -1.1 >sigma 1 80 ARG 7 30 44 15 34.1 -1.1 >sigma 1 81 GLU 5 29 18 11 61.1 0.2 . 1 82 GLY 3 22 14 7 50.0 -0.4 . 1 83 GLU 5 35 46 18 39.1 -0.9 . 1 84 ILE 6 65 44 31 70.5 0.6 . 1 85 ALA 3 38 25 18 72.0 0.7 . 1 86 GLN 7 58 38 26 68.4 0.5 . 1 87 PHE 7 50 48 16 33.3 -1.1 >sigma 1 88 LEU 7 33 33 18 54.5 -0.1 . 1 89 CYS 4 42 27 20 74.1 0.7 . 1 90 ASP 4 39 23 16 69.6 0.5 . 1 91 ILE 6 52 40 28 70.0 0.6 . 1 92 LYS 7 24 18 11 61.1 0.2 . 1 93 HIS 6 58 36 26 72.2 0.7 . 1 94 VAL 5 68 54 37 68.5 0.5 . 1 95 VAL 5 33 25 18 72.0 0.7 . 1 96 LEU 7 40 43 22 51.2 -0.3 . 1 97 TYR 6 104 59 45 76.3 0.8 . 1 98 PRO 5 34 45 20 44.4 -0.6 . 1 99 LEU 7 37 32 17 53.1 -0.2 . 1 100 VAL 5 89 53 40 75.5 0.8 . 1 101 ALA 3 42 27 19 70.4 0.6 . 1 102 LYS 7 43 34 15 44.1 -0.6 . 1 103 SER 4 37 27 18 66.7 0.4 . 1 104 LEU 7 40 43 20 46.5 -0.5 . 1 105 ARG 7 20 22 11 50.0 -0.4 . 1 106 ASN 6 41 27 15 55.6 -0.1 . 1 107 ILE 6 27 30 16 53.3 -0.2 . 1 108 ALA 3 18 13 8 61.5 0.2 . 1 109 VAL 5 16 13 12 92.3 1.6 >sigma 1 110 GLY 3 13 11 8 72.7 0.7 . 1 111 LYS 7 11 9 7 77.8 0.9 . 1 112 ASP 4 23 19 15 78.9 1.0 . 1 113 PRO 5 15 15 9 60.0 0.1 . 1 114 LEU 7 17 19 10 52.6 -0.2 . 1 115 GLU 5 17 14 10 71.4 0.6 . 1 116 GLY 3 2 6 2 33.3 -1.1 >sigma 1 117 GLN 7 7 13 4 30.8 -1.2 >sigma 1 118 ARG 7 0 7 0 0.0 -2.6 >sigma 1 119 HIS 6 6 9 2 22.2 -1.6 >sigma 1 120 CYS 4 0 7 0 0.0 -2.6 >sigma 1 121 CYS 4 0 8 0 0.0 -2.6 >sigma 1 122 GLY 3 0 7 0 0.0 -2.6 >sigma 1 123 VAL 5 12 8 5 62.5 0.2 . 1 124 ALA 3 13 6 4 66.7 0.4 . 1 125 GLN 7 3 6 1 16.7 -1.9 >sigma 1 126 MET 6 0 7 0 0.0 -2.6 >sigma 1 127 ARG 7 2 6 1 16.7 -1.9 >sigma 1 128 GLU 5 2 6 1 16.7 -1.9 >sigma 1 129 HIS 6 0 6 0 0.0 -2.6 >sigma 1 130 SER 4 0 5 0 0.0 -2.6 >sigma 1 131 SER 4 0 7 0 0.0 -2.6 >sigma 1 132 LEU 7 5 7 3 42.9 -0.7 . 1 133 GLY 3 12 7 5 71.4 0.6 . 1 134 HIS 6 30 29 15 51.7 -0.3 . 1 135 ALA 3 10 10 4 40.0 -0.8 . 1 136 ASP 4 30 24 14 58.3 0.0 . 1 137 LEU 7 54 55 24 43.6 -0.6 . 1 138 ASP 4 37 20 12 60.0 0.1 . 1 139 ALA 3 26 22 15 68.2 0.5 . 1 140 LEU 7 54 59 23 39.0 -0.9 . 1 141 GLN 7 45 27 16 59.3 0.1 . 1 142 GLN 7 26 13 8 61.5 0.2 . 1 143 ASN 6 43 16 12 75.0 0.8 . 1 144 PRO 5 38 23 15 65.2 0.3 . 1 145 GLN 7 28 31 14 45.2 -0.6 . 1 146 PRO 5 25 29 17 58.6 0.0 . 1 147 LEU 7 67 51 29 56.9 -0.0 . 1 148 ILE 6 75 54 33 61.1 0.2 . 1 149 PHE 7 120 58 44 75.9 0.8 . 1 150 HIS 6 79 36 29 80.6 1.0 >sigma 1 151 MET 6 71 47 30 63.8 0.3 . 1 152 GLU 5 45 34 24 70.6 0.6 . 1 153 MET 6 65 57 30 52.6 -0.2 . 1 154 LEU 7 64 34 25 73.5 0.7 . 1 155 LYS 7 35 25 18 72.0 0.7 . 1 156 VAL 5 55 42 35 83.3 1.2 >sigma 1 157 GLU 5 31 27 16 59.3 0.1 . 1 158 SER 4 17 12 6 50.0 -0.4 . 1 159 PRO 5 25 17 12 70.6 0.6 . 1 160 GLY 3 18 7 6 85.7 1.3 >sigma 1 161 THR 4 28 16 12 75.0 0.8 . 1 162 TYR 6 57 42 25 59.5 0.1 . 1 163 GLN 7 16 8 7 87.5 1.4 >sigma 1 164 GLN 7 10 5 5 100.0 1.9 >sigma 1 165 ASP 4 9 6 5 83.3 1.2 >sigma stop_ save_
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