NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
507432 | 2e9h | 11146 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2e9h 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 2430 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 859 _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 61.1 _NOE_completeness_stats.Constraint_unexpanded_count 2983 _NOE_completeness_stats.Constraint_count 2983 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2335 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 35 _NOE_completeness_stats.Constraint_intraresidue_count 751 _NOE_completeness_stats.Constraint_surplus_count 245 _NOE_completeness_stats.Constraint_observed_count 1952 _NOE_completeness_stats.Constraint_expected_count 2121 _NOE_completeness_stats.Constraint_matched_count 1296 _NOE_completeness_stats.Constraint_unmatched_count 656 _NOE_completeness_stats.Constraint_exp_nonobs_count 825 _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 672 678 429 63.3 0.8 . medium-range 420 460 265 57.6 -1.0 . long-range 860 983 602 61.2 0.2 . 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 29 25 0 2 11 9 3 0 0 0 . 0 86.2 86.2 shell 2.00 2.50 267 227 0 15 100 74 28 8 2 0 . 0 85.0 85.1 shell 2.50 3.00 373 280 0 0 61 135 62 20 2 0 . 0 75.1 79.5 shell 3.00 3.50 552 341 0 0 15 134 138 48 5 0 . 1 61.8 71.5 shell 3.50 4.00 900 423 0 0 1 58 222 114 23 5 . 0 47.0 61.1 shell 4.00 4.50 1387 371 0 0 0 4 112 208 35 12 . 0 26.7 47.5 shell 4.50 5.00 1881 204 0 0 0 0 3 104 73 24 . 0 10.8 34.7 shell 5.00 5.50 2329 77 0 0 0 0 0 3 37 37 . 0 3.3 25.2 shell 5.50 6.00 2747 4 0 0 0 0 0 0 0 4 . 0 0.1 18.7 shell 6.00 6.50 3085 0 0 0 0 0 0 0 0 0 . 0 0.0 14.4 shell 6.50 7.00 3339 0 0 0 0 0 0 0 0 0 . 0 0.0 11.6 shell 7.00 7.50 3683 0 0 0 0 0 0 0 0 0 . 0 0.0 9.5 shell 7.50 8.00 3844 0 0 0 0 0 0 0 0 0 . 0 0.0 8.0 shell 8.00 8.50 4398 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8 shell 8.50 9.00 4565 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 sums . . 33379 1952 0 17 188 414 568 505 177 82 . 1 . . 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 -2.8 >sigma 1 2 SER 4 0 5 0 0.0 -2.8 >sigma 1 3 SER 4 0 6 0 0.0 -2.8 >sigma 1 4 GLY 3 0 6 0 0.0 -2.8 >sigma 1 5 SER 4 0 5 0 0.0 -2.8 >sigma 1 6 SER 4 0 6 0 0.0 -2.8 >sigma 1 7 GLY 3 0 7 0 0.0 -2.8 >sigma 1 8 MET 6 4 7 3 42.9 -0.8 . 1 9 SER 4 17 21 12 57.1 -0.1 . 1 10 VAL 5 38 32 25 78.1 0.9 . 1 11 ASN 6 29 33 20 60.6 0.0 . 1 12 VAL 5 41 51 28 54.9 -0.2 . 1 13 ASN 6 23 34 21 61.8 0.1 . 1 14 ARG 7 11 14 8 57.1 -0.1 . 1 15 SER 4 8 11 6 54.5 -0.2 . 1 16 VAL 5 26 33 17 51.5 -0.4 . 1 17 SER 4 1 7 1 14.3 -2.1 >sigma 1 18 ASP 4 7 14 5 35.7 -1.1 >sigma 1 19 GLN 7 7 11 4 36.4 -1.1 >sigma 1 20 PHE 7 10 14 5 35.7 -1.1 >sigma 1 21 TYR 6 46 50 27 54.0 -0.3 . 1 22 ARG 7 25 15 11 73.3 0.6 . 1 23 TYR 6 48 35 29 82.9 1.1 >sigma 1 24 LYS 7 28 29 19 65.5 0.3 . 1 25 MET 6 32 46 26 56.5 -0.1 . 1 26 PRO 5 20 26 18 69.2 0.4 . 1 27 ARG 7 24 20 15 75.0 0.7 . 1 28 LEU 7 55 59 32 54.2 -0.3 . 1 29 ILE 6 41 41 28 68.3 0.4 . 1 30 ALA 3 33 29 21 72.4 0.6 . 1 31 LYS 7 35 26 20 76.9 0.8 . 1 32 VAL 5 30 34 18 52.9 -0.3 . 1 33 GLU 5 17 14 12 85.7 1.2 >sigma 1 34 GLY 3 8 5 5 100.0 1.9 >sigma 1 35 LYS 7 10 15 7 46.7 -0.6 . 1 36 GLY 3 0 14 0 0.0 -2.8 >sigma 1 37 ASN 6 2 8 0 0.0 -2.8 >sigma 1 38 GLY 3 4 8 1 12.5 -2.2 >sigma 1 39 ILE 6 38 46 25 54.3 -0.2 . 1 40 LYS 7 33 37 26 70.3 0.5 . 1 41 THR 4 39 39 26 66.7 0.3 . 1 42 VAL 5 43 40 26 65.0 0.2 . 1 43 ILE 6 49 63 32 50.8 -0.4 . 1 44 VAL 5 31 33 22 66.7 0.3 . 1 45 ASN 6 40 49 28 57.1 -0.1 . 1 46 MET 6 40 57 27 47.4 -0.6 . 1 47 VAL 5 37 40 24 60.0 0.0 . 1 48 ASP 4 20 22 13 59.1 -0.0 . 1 49 VAL 5 34 48 23 47.9 -0.5 . 1 50 ALA 3 33 30 19 63.3 0.2 . 1 51 LYS 7 22 21 15 71.4 0.5 . 1 52 ALA 3 24 19 11 57.9 -0.1 . 1 53 LEU 7 40 50 20 40.0 -0.9 . 1 54 ASN 6 16 9 7 77.8 0.8 . 1 55 ARG 7 33 54 23 42.6 -0.8 . 1 56 PRO 5 20 26 19 73.1 0.6 . 1 57 PRO 5 24 41 20 48.8 -0.5 . 1 58 THR 4 33 32 24 75.0 0.7 . 1 59 TYR 6 41 45 32 71.1 0.5 . 1 60 PRO 5 37 42 28 66.7 0.3 . 1 61 THR 4 36 41 24 58.5 -0.1 . 1 62 LYS 7 26 37 17 45.9 -0.6 . 1 63 TYR 6 26 41 20 48.8 -0.5 . 1 64 PHE 7 56 70 40 57.1 -0.1 . 1 65 GLY 3 22 23 15 65.2 0.3 . 1 66 CYS 4 18 15 10 66.7 0.3 . 1 67 GLU 5 15 19 8 42.1 -0.8 . 1 68 LEU 7 47 47 30 63.8 0.2 . 1 69 GLY 3 14 11 7 63.6 0.2 . 1 70 ALA 3 19 19 11 57.9 -0.1 . 1 71 GLN 7 21 16 15 93.8 1.6 >sigma 1 72 THR 4 37 28 23 82.1 1.0 >sigma 1 73 GLN 7 28 22 14 63.6 0.2 . 1 74 PHE 7 44 38 27 71.1 0.5 . 1 75 ASP 4 23 17 13 76.5 0.8 . 1 76 VAL 5 20 14 9 64.3 0.2 . 1 77 LYS 7 12 15 10 66.7 0.3 . 1 78 ASN 6 22 24 15 62.5 0.1 . 1 79 ASP 4 24 17 14 82.4 1.1 >sigma 1 80 ARG 7 35 33 23 69.7 0.5 . 1 81 TYR 6 65 39 30 76.9 0.8 . 1 82 ILE 6 60 51 34 66.7 0.3 . 1 83 VAL 5 53 52 36 69.2 0.4 . 1 84 ASN 6 33 25 22 88.0 1.3 >sigma 1 85 GLY 3 18 11 10 90.9 1.4 >sigma 1 86 SER 4 30 18 16 88.9 1.4 >sigma 1 87 HIS 6 38 34 26 76.5 0.8 . 1 88 GLU 5 24 25 14 56.0 -0.2 . 1 89 ALA 3 28 24 18 75.0 0.7 . 1 90 ASN 6 18 16 10 62.5 0.1 . 1 91 LYS 7 27 37 18 48.6 -0.5 . 1 92 LEU 7 66 65 43 66.2 0.3 . 1 93 GLN 7 28 33 17 51.5 -0.4 . 1 94 ASP 4 12 16 9 56.3 -0.2 . 1 95 MET 6 31 39 20 51.3 -0.4 . 1 96 LEU 7 47 66 35 53.0 -0.3 . 1 97 ASP 4 15 15 10 66.7 0.3 . 1 98 GLY 3 9 13 6 46.2 -0.6 . 1 99 PHE 7 63 70 43 61.4 0.1 . 1 100 ILE 6 38 59 33 55.9 -0.2 . 1 101 LYS 7 24 27 16 59.3 -0.0 . 1 102 LYS 7 19 35 13 37.1 -1.0 >sigma 1 103 PHE 7 45 54 31 57.4 -0.1 . 1 104 VAL 5 36 55 31 56.4 -0.2 . 1 105 LEU 7 53 60 40 66.7 0.3 . 1 106 CYS 4 27 28 21 75.0 0.7 . 1 107 PRO 5 17 18 14 77.8 0.8 . 1 108 GLU 5 19 22 13 59.1 -0.0 . 1 109 CYS 4 9 16 6 37.5 -1.0 >sigma 1 110 GLU 5 20 20 14 70.0 0.5 . 1 111 ASN 6 16 31 12 38.7 -1.0 . 1 112 PRO 5 27 35 20 57.1 -0.1 . 1 113 GLU 5 9 18 6 33.3 -1.2 >sigma 1 114 THR 4 23 26 18 69.2 0.4 . 1 115 ASP 4 12 11 8 72.7 0.6 . 1 116 LEU 7 32 36 24 66.7 0.3 . 1 117 HIS 6 22 14 13 92.9 1.5 >sigma 1 118 VAL 5 35 35 25 71.4 0.5 . 1 119 ASN 6 25 24 19 79.2 0.9 . 1 120 PRO 5 19 19 14 73.7 0.6 . 1 121 LYS 7 11 14 9 64.3 0.2 . 1 122 LYS 7 21 20 15 75.0 0.7 . 1 123 GLN 7 25 28 19 67.9 0.4 . 1 124 THR 4 20 18 13 72.2 0.6 . 1 125 ILE 6 40 48 27 56.3 -0.2 . 1 126 GLY 3 25 14 12 85.7 1.2 >sigma 1 127 ASN 6 31 34 28 82.4 1.1 >sigma 1 128 SER 4 27 19 18 94.7 1.6 >sigma 1 129 CYS 4 30 27 22 81.5 1.0 >sigma 1 130 LYS 7 10 13 9 69.2 0.4 . 1 131 ALA 3 14 18 10 55.6 -0.2 . 1 132 CYS 4 12 13 6 46.2 -0.6 . 1 133 GLY 3 14 10 6 60.0 0.0 . 1 134 TYR 6 45 34 27 79.4 0.9 . 1 135 ARG 7 23 18 15 83.3 1.1 >sigma 1 136 GLY 3 16 8 8 100.0 1.9 >sigma 1 137 MET 6 19 8 7 87.5 1.3 >sigma 1 138 LEU 7 47 41 28 68.3 0.4 . 1 139 ASP 4 10 5 5 100.0 1.9 >sigma 1 140 THR 4 8 10 6 60.0 0.0 . 1 141 HIS 6 16 15 8 53.3 -0.3 . 1 142 HIS 6 3 8 2 25.0 -1.6 >sigma 1 143 LYS 7 4 11 1 9.1 -2.3 >sigma 1 144 LEU 7 47 55 32 58.2 -0.1 . 1 145 CYS 4 20 25 17 68.0 0.4 . 1 146 THR 4 17 14 10 71.4 0.5 . 1 147 PHE 7 40 44 26 59.1 -0.0 . 1 148 ILE 6 45 56 33 58.9 -0.0 . 1 149 LEU 7 41 47 24 51.1 -0.4 . 1 150 LYS 7 17 18 12 66.7 0.3 . 1 151 ASN 6 19 20 14 70.0 0.5 . 1 152 PRO 5 11 17 10 58.8 -0.0 . 1 153 PRO 5 13 16 11 68.8 0.4 . 1 154 GLU 5 6 6 5 83.3 1.1 >sigma 1 155 ASN 6 5 5 3 60.0 0.0 . 1 156 SER 4 5 6 4 66.7 0.3 . 1 157 ASP 4 3 4 3 75.0 0.7 . stop_ save_
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