NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
519339 | 2l10 | 17070 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l10 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 158 _NOE_completeness_stats.Total_atom_count 2308 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 817 _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 57.6 _NOE_completeness_stats.Constraint_unexpanded_count 3236 _NOE_completeness_stats.Constraint_count 3576 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2290 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 1278 _NOE_completeness_stats.Constraint_surplus_count 217 _NOE_completeness_stats.Constraint_observed_count 2081 _NOE_completeness_stats.Constraint_expected_count 2123 _NOE_completeness_stats.Constraint_matched_count 1223 _NOE_completeness_stats.Constraint_unmatched_count 858 _NOE_completeness_stats.Constraint_exp_nonobs_count 900 _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 765 746 546 73.2 0.9 . medium-range 762 572 337 58.9 0.0 . long-range 554 805 340 42.2 -0.9 . 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 24 17 0 7 8 2 0 0 0 0 . 0 70.8 70.8 shell 2.00 2.50 149 112 1 20 46 28 11 3 0 0 . 3 75.2 74.6 shell 2.50 3.00 478 358 1 12 79 165 54 26 12 4 . 5 74.9 74.8 shell 3.00 3.50 511 292 1 1 21 43 80 80 39 10 . 17 57.1 67.0 shell 3.50 4.00 961 444 0 0 4 14 83 123 95 58 . 67 46.2 57.6 shell 4.00 4.50 1384 399 0 0 0 2 18 39 63 78 . 199 28.8 46.3 shell 4.50 5.00 2000 241 0 0 0 2 2 17 25 35 . 160 12.1 33.8 shell 5.00 5.50 2539 147 0 0 0 0 3 11 17 13 . 103 5.8 25.0 shell 5.50 6.00 2856 40 0 0 0 0 2 2 3 6 . 27 1.4 18.8 shell 6.00 6.50 3165 14 0 0 0 0 0 1 1 0 . 12 0.4 14.7 shell 6.50 7.00 3502 7 0 0 0 0 1 1 1 0 . 4 0.2 11.8 shell 7.00 7.50 3614 2 0 0 0 0 0 0 1 1 . 0 0.1 9.8 shell 7.50 8.00 4300 5 0 0 0 0 0 0 1 0 . 4 0.1 8.2 shell 8.00 8.50 4542 1 0 0 0 0 0 0 0 0 . 1 0.0 6.9 shell 8.50 9.00 4766 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 sums . . 34791 2079 3 40 158 256 254 303 258 205 . 602 . . 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 GLY 3 0 2 0 0.0 -3.4 >sigma 1 2 ILE 6 1 7 1 14.3 -2.6 >sigma 1 3 ASP 4 5 9 5 55.6 -0.3 . 1 4 PRO 5 8 7 6 85.7 1.4 >sigma 1 5 PHE 7 10 12 8 66.7 0.3 . 1 6 THR 4 10 19 7 36.8 -1.3 >sigma 1 7 GLN 7 6 17 5 29.4 -1.7 >sigma 1 8 ARG 7 10 20 9 45.0 -0.9 . 1 9 ASP 4 16 27 14 51.9 -0.5 . 1 10 VAL 5 37 47 25 53.2 -0.4 . 1 11 ASP 4 19 22 14 63.6 0.2 . 1 12 ASN 6 21 18 15 83.3 1.2 >sigma 1 13 ALA 3 30 34 18 52.9 -0.4 . 1 14 LEU 7 48 48 23 47.9 -0.7 . 1 15 ARG 7 19 18 11 61.1 0.0 . 1 16 ALA 3 25 22 10 45.5 -0.9 . 1 17 VAL 5 46 50 26 52.0 -0.5 . 1 18 GLY 3 14 14 8 57.1 -0.2 . 1 19 ASP 4 25 17 13 76.5 0.9 . 1 20 ALA 3 29 30 18 60.0 -0.0 . 1 21 SER 4 18 20 11 55.0 -0.3 . 1 22 LYS 7 15 12 8 66.7 0.3 . 1 23 ARG 7 16 17 7 41.2 -1.1 >sigma 1 24 LEU 7 41 52 23 44.2 -0.9 . 1 25 LEU 7 25 27 12 44.4 -0.9 . 1 26 SER 4 14 8 8 100.0 2.2 >sigma 1 27 ASP 4 8 8 8 100.0 2.2 >sigma 1 28 LEU 7 9 7 5 71.4 0.6 . 1 29 LEU 7 10 16 7 43.8 -0.9 . 1 30 PRO 5 11 10 8 80.0 1.1 >sigma 1 31 PRO 5 7 6 5 83.3 1.2 >sigma 1 32 SER 4 7 5 5 100.0 2.2 >sigma 1 33 THR 4 7 7 6 85.7 1.4 >sigma 1 34 GLY 3 7 8 6 75.0 0.8 . 1 35 THR 4 12 11 7 63.6 0.2 . 1 36 PHE 7 14 16 8 50.0 -0.6 . 1 37 GLN 7 13 14 11 78.6 1.0 . 1 38 GLU 5 16 17 12 70.6 0.5 . 1 39 ALA 3 36 29 23 79.3 1.0 >sigma 1 40 GLN 7 27 25 19 76.0 0.8 . 1 41 SER 4 18 14 11 78.6 1.0 . 1 42 ARG 7 31 28 19 67.9 0.4 . 1 43 LEU 7 49 52 31 59.6 -0.1 . 1 44 ASN 6 40 21 19 90.5 1.6 >sigma 1 45 GLU 5 20 14 11 78.6 1.0 . 1 46 ALA 3 31 25 17 68.0 0.4 . 1 47 ALA 3 45 36 26 72.2 0.6 . 1 48 ALA 3 33 15 14 93.3 1.8 >sigma 1 49 GLY 3 23 13 12 92.3 1.7 >sigma 1 50 LEU 7 70 69 42 60.9 -0.0 . 1 51 ASN 6 49 30 23 76.7 0.9 . 1 52 GLN 7 31 19 15 78.9 1.0 >sigma 1 53 ALA 3 37 33 22 66.7 0.3 . 1 54 ALA 3 26 38 16 42.1 -1.0 >sigma 1 55 THR 4 31 24 17 70.8 0.6 . 1 56 GLU 5 26 27 15 55.6 -0.3 . 1 57 LEU 7 51 62 27 43.5 -1.0 . 1 58 VAL 5 51 38 25 65.8 0.3 . 1 59 GLN 7 20 20 14 70.0 0.5 . 1 60 ALA 3 35 31 18 58.1 -0.2 . 1 61 SER 4 27 34 20 58.8 -0.1 . 1 62 ARG 7 18 17 10 58.8 -0.1 . 1 63 GLY 3 15 11 10 90.9 1.7 >sigma 1 64 THR 4 19 18 15 83.3 1.2 >sigma 1 65 PRO 5 17 28 13 46.4 -0.8 . 1 66 GLN 7 15 17 10 58.8 -0.1 . 1 67 ASP 4 24 22 16 72.7 0.7 . 1 68 LEU 7 35 51 20 39.2 -1.2 >sigma 1 69 ALA 3 32 23 18 78.3 1.0 . 1 70 ARG 7 20 13 9 69.2 0.5 . 1 71 ALA 3 29 27 16 59.3 -0.1 . 1 72 SER 4 33 29 18 62.1 0.1 . 1 73 GLY 3 15 12 7 58.3 -0.1 . 1 74 ARG 7 19 23 11 47.8 -0.7 . 1 75 PHE 7 68 75 47 62.7 0.1 . 1 76 GLY 3 37 27 21 77.8 0.9 . 1 77 GLN 7 16 16 11 68.8 0.4 . 1 78 ASP 4 31 23 17 73.9 0.7 . 1 79 PHE 7 71 67 46 68.7 0.4 . 1 80 SER 4 20 20 13 65.0 0.2 . 1 81 THR 4 19 19 12 63.2 0.1 . 1 82 PHE 7 72 75 47 62.7 0.1 . 1 83 LEU 7 52 62 28 45.2 -0.9 . 1 84 GLU 5 33 27 21 77.8 0.9 . 1 85 ALA 3 47 28 25 89.3 1.6 >sigma 1 86 GLY 3 30 25 18 72.0 0.6 . 1 87 VAL 5 41 39 19 48.7 -0.7 . 1 88 GLU 5 27 23 18 78.3 1.0 . 1 89 MET 6 38 40 23 57.5 -0.2 . 1 90 ALA 3 29 32 15 46.9 -0.8 . 1 91 GLY 3 17 16 9 56.3 -0.3 . 1 92 GLN 7 24 21 13 61.9 0.1 . 1 93 ALA 3 21 22 14 63.6 0.2 . 1 94 PRO 5 10 8 8 100.0 2.2 >sigma 1 95 SER 4 13 16 10 62.5 0.1 . 1 96 GLN 7 5 13 5 38.5 -1.2 >sigma 1 97 GLU 5 12 15 12 80.0 1.1 >sigma 1 98 ASP 4 22 21 16 76.2 0.8 . 1 99 ARG 7 24 37 18 48.6 -0.7 . 1 100 ALA 3 25 18 15 83.3 1.2 >sigma 1 101 GLN 7 26 17 10 58.8 -0.1 . 1 102 VAL 5 45 43 20 46.5 -0.8 . 1 103 VAL 5 41 36 25 69.4 0.5 . 1 104 SER 4 28 16 10 62.5 0.1 . 1 105 ASN 6 47 32 22 68.8 0.4 . 1 106 LEU 7 58 61 32 52.5 -0.5 . 1 107 LYS 7 36 29 12 41.4 -1.1 >sigma 1 108 GLY 3 24 13 10 76.9 0.9 . 1 109 ILE 6 50 69 27 39.1 -1.2 >sigma 1 110 SER 4 23 29 14 48.3 -0.7 . 1 111 MET 6 20 27 10 37.0 -1.3 >sigma 1 112 SER 4 17 27 12 44.4 -0.9 . 1 113 SER 4 37 41 23 56.1 -0.3 . 1 114 SER 4 23 23 12 52.2 -0.5 . 1 115 LYS 7 26 29 11 37.9 -1.3 >sigma 1 116 LEU 7 54 70 29 41.4 -1.1 >sigma 1 117 LEU 7 50 64 25 39.1 -1.2 >sigma 1 118 LEU 7 31 34 18 52.9 -0.4 . 1 119 ALA 3 28 30 14 46.7 -0.8 . 1 120 ALA 3 24 34 15 44.1 -0.9 . 1 121 LYS 7 32 44 22 50.0 -0.6 . 1 122 ALA 3 18 19 11 57.9 -0.2 . 1 123 LEU 7 44 68 32 47.1 -0.8 . 1 124 SER 4 18 19 10 52.6 -0.5 . 1 125 THR 4 12 12 9 75.0 0.8 . 1 126 ASP 4 17 14 12 85.7 1.4 >sigma 1 127 PRO 5 16 24 10 41.7 -1.1 >sigma 1 128 ALA 3 10 11 8 72.7 0.7 . 1 129 SER 4 17 21 13 61.9 0.1 . 1 130 PRO 5 7 14 5 35.7 -1.4 >sigma 1 131 ASN 6 9 13 4 30.8 -1.7 >sigma 1 132 LEU 7 41 54 27 50.0 -0.6 . 1 133 LYS 7 28 46 20 43.5 -1.0 . 1 134 SER 4 11 12 8 66.7 0.3 . 1 135 GLN 7 27 26 16 61.5 0.0 . 1 136 LEU 7 39 73 30 41.1 -1.1 >sigma 1 137 ALA 3 21 24 14 58.3 -0.1 . 1 138 ALA 3 13 17 4 23.5 -2.1 >sigma 1 139 ALA 3 25 27 9 33.3 -1.5 >sigma 1 140 ALA 3 32 34 19 55.9 -0.3 . 1 141 ARG 7 24 18 9 50.0 -0.6 . 1 142 ALA 3 30 18 10 55.6 -0.3 . 1 143 VAL 5 58 61 32 52.5 -0.5 . 1 144 THR 4 36 32 22 68.8 0.4 . 1 145 ASP 4 24 17 15 88.2 1.5 >sigma 1 146 SER 4 20 26 8 30.8 -1.7 >sigma 1 147 ILE 6 67 70 40 57.1 -0.2 . 1 148 ASN 6 28 20 19 95.0 1.9 >sigma 1 149 GLN 7 16 15 10 66.7 0.3 . 1 150 LEU 7 55 59 32 54.2 -0.4 . 1 151 ILE 6 61 50 31 62.0 0.1 . 1 152 THR 4 23 15 14 93.3 1.8 >sigma 1 153 MET 6 17 17 11 64.7 0.2 . 1 154 CYS 4 23 16 14 87.5 1.5 >sigma 1 155 THR 4 15 20 13 65.0 0.2 . 1 156 GLN 7 5 8 5 62.5 0.1 . 1 157 GLN 7 3 9 3 33.3 -1.5 >sigma 1 158 ALA 3 1 5 1 20.0 -2.3 >sigma stop_ save_
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