NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
496687 | 2l82 | 17390 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l82 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 162 _NOE_completeness_stats.Total_atom_count 2756 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 959 _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 67.1 _NOE_completeness_stats.Constraint_unexpanded_count 5063 _NOE_completeness_stats.Constraint_count 5063 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2929 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 99 _NOE_completeness_stats.Constraint_intraresidue_count 1104 _NOE_completeness_stats.Constraint_surplus_count 404 _NOE_completeness_stats.Constraint_observed_count 3456 _NOE_completeness_stats.Constraint_expected_count 2662 _NOE_completeness_stats.Constraint_matched_count 1785 _NOE_completeness_stats.Constraint_unmatched_count 1671 _NOE_completeness_stats.Constraint_exp_nonobs_count 877 _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 977 767 516 67.3 -0.1 . medium-range 942 622 433 69.6 0.9 . long-range 1537 1273 836 65.7 -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 41 34 0 1 4 16 7 4 2 0 . 0 82.9 82.9 shell 2.00 2.50 261 228 0 0 53 86 54 25 7 1 . 2 87.4 86.8 shell 2.50 3.00 555 462 0 1 50 143 133 86 32 16 . 1 83.2 84.5 shell 3.00 3.50 667 466 0 0 5 60 133 141 58 46 . 23 69.9 78.1 shell 3.50 4.00 1138 595 0 0 0 27 122 208 132 69 . 37 52.3 67.1 shell 4.00 4.50 1786 744 0 0 0 0 24 222 278 134 . 86 41.7 56.9 shell 4.50 5.00 2380 501 0 0 0 0 0 39 160 160 . 142 21.1 44.4 shell 5.00 5.50 3089 273 0 0 0 0 0 3 23 88 . 159 8.8 33.3 shell 5.50 6.00 3507 113 0 0 0 0 0 0 1 12 . 100 3.2 25.4 shell 6.00 6.50 3893 33 0 0 0 0 0 0 0 0 . 33 0.8 19.9 shell 6.50 7.00 4382 7 0 0 0 0 0 0 0 0 . 7 0.2 15.9 shell 7.00 7.50 4697 0 0 0 0 0 0 0 0 0 . 0 0.0 13.1 shell 7.50 8.00 5248 0 0 0 0 0 0 0 0 0 . 0 0.0 10.9 shell 8.00 8.50 5801 0 0 0 0 0 0 0 0 0 . 0 0.0 9.2 shell 8.50 9.00 5918 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0 sums . . 43363 3456 0 2 112 332 473 728 693 526 . 590 . . 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 3 0 0.0 -3.6 >sigma 1 2 SER 4 15 12 5 41.7 -1.3 >sigma 1 3 GLN 7 39 29 17 58.6 -0.3 . 1 4 ILE 6 97 61 41 67.2 0.2 . 1 5 PHE 7 75 62 39 62.9 -0.1 . 1 6 VAL 5 88 57 48 84.2 1.1 >sigma 1 7 VAL 5 59 59 30 50.8 -0.8 . 1 8 PHE 7 98 73 60 82.2 1.0 >sigma 1 9 SER 4 40 24 18 75.0 0.6 . 1 10 SER 4 14 7 3 42.9 -1.2 >sigma 1 11 ASP 4 27 21 18 85.7 1.2 >sigma 1 12 PRO 5 27 19 13 68.4 0.2 . 1 13 GLU 5 23 22 11 50.0 -0.8 . 1 14 ILE 6 75 54 38 70.4 0.3 . 1 15 LEU 7 83 63 45 71.4 0.4 . 1 16 LYS 7 39 32 22 68.8 0.3 . 1 17 GLU 5 47 34 22 64.7 0.0 . 1 18 ILE 6 77 74 42 56.8 -0.4 . 1 19 VAL 5 63 62 35 56.5 -0.4 . 1 20 ARG 7 29 23 13 56.5 -0.4 . 1 21 GLU 5 40 35 20 57.1 -0.4 . 1 22 ILE 6 59 71 36 50.7 -0.8 . 1 23 LYS 7 40 34 23 67.6 0.2 . 1 24 ARG 7 23 19 14 73.7 0.5 . 1 25 GLN 7 64 40 29 72.5 0.5 . 1 26 GLY 3 21 10 6 60.0 -0.2 . 1 27 VAL 5 40 40 20 50.0 -0.8 . 1 28 ARG 7 38 29 20 69.0 0.3 . 1 29 VAL 5 52 49 24 49.0 -0.9 . 1 30 VAL 5 51 52 31 59.6 -0.3 . 1 31 LEU 7 123 67 57 85.1 1.2 >sigma 1 32 LEU 7 90 63 48 76.2 0.7 . 1 33 TYR 6 106 59 48 81.4 1.0 . 1 34 SER 4 36 18 18 100.0 2.0 >sigma 1 35 ASP 4 31 24 15 62.5 -0.1 . 1 36 GLN 7 11 7 6 85.7 1.2 >sigma 1 37 ASP 4 21 16 13 81.3 1.0 . 1 38 GLU 5 14 16 8 50.0 -0.8 . 1 39 LYS 7 15 14 10 71.4 0.4 . 1 40 ARG 7 22 17 13 76.5 0.7 . 1 41 ARG 7 49 54 30 55.6 -0.5 . 1 42 ARG 7 22 25 14 56.0 -0.5 . 1 43 GLU 5 15 18 9 50.0 -0.8 . 1 44 ARG 7 31 19 14 73.7 0.5 . 1 45 LEU 7 79 58 39 67.2 0.2 . 1 46 GLU 5 27 30 19 63.3 -0.1 . 1 47 GLU 5 37 21 13 61.9 -0.1 . 1 48 PHE 7 94 68 53 77.9 0.8 . 1 49 GLU 5 41 29 21 72.4 0.5 . 1 50 LYS 7 31 25 17 68.0 0.2 . 1 51 GLN 7 43 28 22 78.6 0.8 . 1 52 GLY 3 14 11 8 72.7 0.5 . 1 53 VAL 5 67 51 33 64.7 0.0 . 1 54 ASP 4 35 22 17 77.3 0.7 . 1 55 VAL 5 92 49 43 87.8 1.3 >sigma 1 56 ARG 7 34 35 20 57.1 -0.4 . 1 57 THR 4 46 22 18 81.8 1.0 . 1 58 VAL 5 90 54 46 85.2 1.2 >sigma 1 59 GLU 5 20 16 9 56.3 -0.4 . 1 60 ASP 4 26 21 13 61.9 -0.1 . 1 61 LYS 7 41 30 19 63.3 -0.1 . 1 62 GLU 5 28 18 14 77.8 0.8 . 1 63 ASP 4 39 24 17 70.8 0.4 . 1 64 PHE 7 93 76 64 84.2 1.1 >sigma 1 65 ARG 7 38 39 20 51.3 -0.7 . 1 66 GLU 5 31 19 12 63.2 -0.1 . 1 67 ASN 6 41 30 22 73.3 0.5 . 1 68 ILE 6 93 64 51 79.7 0.9 . 1 69 ARG 7 34 29 19 65.5 0.1 . 1 70 GLU 5 24 19 12 63.2 -0.1 . 1 71 ILE 6 71 58 38 65.5 0.1 . 1 72 TRP 10 88 61 46 75.4 0.6 . 1 73 GLU 5 19 15 9 60.0 -0.2 . 1 74 ARG 7 31 25 16 64.0 -0.0 . 1 75 TYR 6 60 48 34 70.8 0.4 . 1 76 PRO 5 13 12 7 58.3 -0.3 . 1 77 GLN 7 13 15 6 40.0 -1.4 >sigma 1 78 LEU 7 43 49 21 42.9 -1.2 >sigma 1 79 ASP 4 12 12 3 25.0 -2.2 >sigma 1 80 VAL 5 60 48 32 66.7 0.1 . 1 81 VAL 5 45 53 28 52.8 -0.6 . 1 82 VAL 5 52 57 31 54.4 -0.6 . 1 83 ILE 6 85 68 46 67.6 0.2 . 1 84 VAL 5 79 52 43 82.7 1.0 >sigma 1 85 THR 4 40 26 19 73.1 0.5 . 1 86 THR 4 47 30 26 86.7 1.3 >sigma 1 87 ASP 4 17 9 6 66.7 0.1 . 1 88 ASP 4 25 17 12 70.6 0.4 . 1 89 LYS 7 32 22 19 86.4 1.2 >sigma 1 90 GLU 5 29 31 16 51.6 -0.7 . 1 91 TRP 10 92 66 50 75.8 0.6 . 1 92 ILE 6 87 54 50 92.6 1.6 >sigma 1 93 LYS 7 38 36 25 69.4 0.3 . 1 94 ASP 4 30 26 19 73.1 0.5 . 1 95 PHE 7 108 76 64 84.2 1.1 >sigma 1 96 ILE 6 74 56 34 60.7 -0.2 . 1 97 GLU 5 22 24 13 54.2 -0.6 . 1 98 GLU 5 42 38 23 60.5 -0.2 . 1 99 ALA 3 62 30 24 80.0 0.9 . 1 100 LYS 7 36 30 16 53.3 -0.6 . 1 101 GLU 5 23 16 8 50.0 -0.8 . 1 102 ARG 7 47 29 19 65.5 0.1 . 1 103 GLY 3 17 11 5 45.5 -1.1 >sigma 1 104 VAL 5 67 40 30 75.0 0.6 . 1 105 GLU 5 36 25 16 64.0 -0.0 . 1 106 VAL 5 60 49 27 55.1 -0.5 . 1 107 PHE 7 80 62 45 72.6 0.5 . 1 108 VAL 5 67 52 33 63.5 -0.0 . 1 109 VAL 5 60 52 34 65.4 0.1 . 1 110 TYR 6 79 51 38 74.5 0.6 . 1 111 ASN 6 56 34 22 64.7 0.0 . 1 112 ASN 6 31 16 10 62.5 -0.1 . 1 113 LYS 7 13 8 5 62.5 -0.1 . 1 114 ASP 4 19 16 11 68.8 0.3 . 1 115 ASP 4 19 12 9 75.0 0.6 . 1 116 ASP 4 20 14 10 71.4 0.4 . 1 117 ARG 7 31 21 15 71.4 0.4 . 1 118 ARG 7 41 40 23 57.5 -0.4 . 1 119 LYS 7 11 17 7 41.2 -1.3 >sigma 1 120 GLU 5 24 20 13 65.0 0.0 . 1 121 ALA 3 34 24 20 83.3 1.1 >sigma 1 122 GLN 7 39 34 20 58.8 -0.3 . 1 123 GLN 7 15 14 9 64.3 0.0 . 1 124 GLU 5 28 18 15 83.3 1.1 >sigma 1 125 PHE 7 74 58 51 87.9 1.3 >sigma 1 126 ARG 7 19 19 10 52.6 -0.7 . 1 127 SER 4 23 19 13 68.4 0.2 . 1 128 ASP 4 14 7 6 85.7 1.2 >sigma 1 129 GLY 3 12 12 7 58.3 -0.3 . 1 130 VAL 5 42 49 22 44.9 -1.1 >sigma 1 131 ASP 4 32 17 12 70.6 0.4 . 1 132 VAL 5 50 43 24 55.8 -0.5 . 1 133 ARG 7 45 32 23 71.9 0.4 . 1 134 THR 4 52 30 27 90.0 1.4 >sigma 1 135 VAL 5 69 45 39 86.7 1.3 >sigma 1 136 SER 4 16 13 7 53.8 -0.6 . 1 137 ASP 4 31 20 15 75.0 0.6 . 1 138 LYS 7 49 43 32 74.4 0.6 . 1 139 GLU 5 20 21 11 52.4 -0.7 . 1 140 GLU 5 38 31 23 74.2 0.6 . 1 141 LEU 7 73 72 38 52.8 -0.6 . 1 142 ILE 6 77 58 38 65.5 0.1 . 1 143 GLU 5 29 28 16 57.1 -0.4 . 1 144 GLN 7 67 40 27 67.5 0.2 . 1 145 VAL 5 66 55 28 50.9 -0.7 . 1 146 ARG 7 46 36 23 63.9 -0.0 . 1 147 ARG 7 34 26 16 61.5 -0.2 . 1 148 PHE 7 60 56 35 62.5 -0.1 . 1 149 VAL 5 62 41 27 65.9 0.1 . 1 150 ARG 7 23 19 14 73.7 0.5 . 1 151 LYS 7 44 32 25 78.1 0.8 . 1 152 VAL 5 50 30 22 73.3 0.5 . 1 153 GLY 3 17 14 11 78.6 0.8 . 1 154 SER 4 14 7 4 57.1 -0.4 . 1 155 LEU 7 15 7 7 100.0 2.0 >sigma 1 156 GLU 5 10 9 7 77.8 0.8 . 1 157 HIS 6 3 7 3 42.9 -1.2 >sigma 1 158 HIS 6 0 6 0 0.0 -3.6 >sigma 1 159 HIS 6 0 8 0 0.0 -3.6 >sigma 1 160 HIS 6 0 8 0 0.0 -3.6 >sigma 1 161 HIS 6 0 8 0 0.0 -3.6 >sigma 1 162 HIS 6 0 4 0 0.0 -3.6 >sigma stop_ save_
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