NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
399266 | 1tvj | 5177 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1tvj save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 166 _NOE_completeness_stats.Total_atom_count 2670 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 925 _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 42.6 _NOE_completeness_stats.Constraint_unexpanded_count 2624 _NOE_completeness_stats.Constraint_count 2624 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3006 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 92 _NOE_completeness_stats.Constraint_intraresidue_count 464 _NOE_completeness_stats.Constraint_surplus_count 215 _NOE_completeness_stats.Constraint_observed_count 1853 _NOE_completeness_stats.Constraint_expected_count 2827 _NOE_completeness_stats.Constraint_matched_count 1204 _NOE_completeness_stats.Constraint_unmatched_count 649 _NOE_completeness_stats.Constraint_exp_nonobs_count 1623 _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 595 753 414 55.0 1.0 >sigma medium-range 416 606 246 40.6 -0.3 . long-range 842 1468 544 37.1 -0.7 . 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 89 54 1 3 7 7 9 8 4 5 . 10 60.7 60.7 shell 2.00 2.50 335 222 1 61 47 21 24 12 10 3 . 43 66.3 65.1 shell 2.50 3.00 498 262 0 22 61 29 38 24 21 10 . 57 52.6 58.4 shell 3.00 3.50 716 295 0 3 68 40 37 34 27 18 . 68 41.2 50.9 shell 3.50 4.00 1189 371 0 0 10 91 40 40 37 43 . 110 31.2 42.6 shell 4.00 4.50 1841 347 0 0 0 10 91 50 50 25 . 121 18.8 33.2 shell 4.50 5.00 2463 174 0 0 0 0 6 36 16 24 . 92 7.1 24.2 shell 5.00 5.50 2854 90 0 0 0 0 0 3 15 11 . 61 3.2 18.2 shell 5.50 6.00 3425 31 0 0 0 0 0 0 0 4 . 27 0.9 13.8 shell 6.00 6.50 3775 7 0 0 0 0 0 0 0 0 . 7 0.2 10.8 shell 6.50 7.00 4287 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6 shell 7.00 7.50 4498 0 0 0 0 0 0 0 0 0 . 0 0.0 7.1 shell 7.50 8.00 5108 0 0 0 0 0 0 0 0 0 . 0 0.0 6.0 shell 8.00 8.50 5177 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1 shell 8.50 9.00 5590 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 sums . . 41845 1853 2 89 193 198 245 207 180 143 . 596 . . 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 4 0 0.0 -2.4 >sigma 1 2 ALA 3 0 6 0 0.0 -2.4 >sigma 1 3 SER 4 0 6 0 0.0 -2.4 >sigma 1 4 GLY 3 4 10 3 30.0 -0.8 . 1 5 VAL 5 22 52 15 28.8 -0.8 . 1 6 THR 4 25 20 13 65.0 1.2 >sigma 1 7 VAL 5 31 59 19 32.2 -0.6 . 1 8 ASN 6 31 46 20 43.5 -0.0 . 1 9 ASP 4 14 13 9 69.2 1.4 >sigma 1 10 GLU 5 20 44 14 31.8 -0.7 . 1 11 VAL 5 34 67 24 35.8 -0.4 . 1 12 ILE 6 31 52 20 38.5 -0.3 . 1 13 LYS 7 19 22 10 45.5 0.1 . 1 14 VAL 5 25 68 19 27.9 -0.9 . 1 15 PHE 7 46 61 24 39.3 -0.2 . 1 16 ASN 6 23 22 15 68.2 1.3 >sigma 1 17 ASP 4 20 26 13 50.0 0.3 . 1 18 MET 6 37 60 25 41.7 -0.1 . 1 19 LYS 7 28 41 14 34.1 -0.5 . 1 20 VAL 5 20 19 12 63.2 1.1 >sigma 1 21 ARG 7 8 20 5 25.0 -1.0 >sigma 1 22 LYS 7 7 9 4 44.4 0.0 . 1 23 SER 4 10 13 7 53.8 0.6 . 1 24 SER 4 9 13 7 53.8 0.6 . 1 25 THR 4 21 19 14 73.7 1.7 >sigma 1 26 PRO 5 12 15 10 66.7 1.3 >sigma 1 27 GLU 5 6 16 4 25.0 -1.0 >sigma 1 28 GLU 5 15 27 9 33.3 -0.6 . 1 29 ILE 6 35 54 24 44.4 0.0 . 1 30 LYS 7 27 28 17 60.7 0.9 . 1 31 LYS 7 14 24 10 41.7 -0.1 . 1 32 ARG 7 17 58 11 19.0 -1.4 >sigma 1 33 LYS 7 10 46 5 10.9 -1.8 >sigma 1 34 LYS 7 13 51 11 21.6 -1.2 >sigma 1 35 ALA 3 26 34 21 61.8 1.0 . 1 36 VAL 5 33 58 21 36.2 -0.4 . 1 37 LEU 7 33 59 21 35.6 -0.5 . 1 38 PHE 7 47 81 34 42.0 -0.1 . 1 39 CYS 4 15 24 8 33.3 -0.6 . 1 40 LEU 7 36 55 23 41.8 -0.1 . 1 41 SER 4 16 26 9 34.6 -0.5 . 1 42 ASP 4 0 9 0 0.0 -2.4 >sigma 1 43 ASP 4 5 12 3 25.0 -1.0 >sigma 1 44 LYS 7 11 29 8 27.6 -0.9 . 1 45 LYS 7 5 19 4 21.1 -1.3 >sigma 1 46 GLN 7 35 42 22 52.4 0.5 . 1 47 ILE 6 50 84 39 46.4 0.1 . 1 48 ILE 6 29 56 17 30.4 -0.7 . 1 49 VAL 5 22 58 19 32.8 -0.6 . 1 50 GLU 5 10 33 8 24.2 -1.1 >sigma 1 51 GLU 5 14 15 10 66.7 1.3 >sigma 1 52 ALA 3 16 18 10 55.6 0.7 . 1 53 LYS 7 16 59 10 16.9 -1.5 >sigma 1 54 GLN 7 23 33 15 45.5 0.1 . 1 55 ILE 6 24 48 15 31.3 -0.7 . 1 56 LEU 7 27 42 17 40.5 -0.2 . 1 57 VAL 5 23 46 13 28.3 -0.9 . 1 58 GLY 3 26 22 17 77.3 1.9 >sigma 1 59 ASP 4 17 31 13 41.9 -0.1 . 1 60 ILE 6 26 47 18 38.3 -0.3 . 1 61 GLY 3 14 11 9 81.8 2.1 >sigma 1 62 ASP 4 15 12 10 83.3 2.2 >sigma 1 63 THR 4 11 11 7 63.6 1.1 >sigma 1 64 VAL 5 23 38 14 36.8 -0.4 . 1 65 GLU 5 1 9 1 11.1 -1.8 >sigma 1 66 ASP 4 9 25 8 32.0 -0.7 . 1 67 PRO 5 18 36 17 47.2 0.2 . 1 68 TYR 6 24 32 12 37.5 -0.3 . 1 69 THR 4 23 24 15 62.5 1.0 >sigma 1 70 ALA 3 10 28 10 35.7 -0.4 . 1 71 PHE 7 43 62 30 48.4 0.3 . 1 72 VAL 5 39 45 26 57.8 0.8 . 1 73 LYS 7 13 31 10 32.3 -0.6 . 1 74 LEU 7 28 64 19 29.7 -0.8 . 1 75 LEU 7 41 58 27 46.6 0.2 . 1 76 PRO 5 19 32 11 34.4 -0.5 . 1 77 LEU 7 22 36 10 27.8 -0.9 . 1 78 ASN 6 19 17 11 64.7 1.2 >sigma 1 79 ASP 4 17 26 9 34.6 -0.5 . 1 80 CYS 4 17 33 11 33.3 -0.6 . 1 81 ARG 7 23 50 14 28.0 -0.9 . 1 82 TYR 6 46 63 31 49.2 0.3 . 1 83 ALA 3 34 33 22 66.7 1.3 >sigma 1 84 LEU 7 37 68 24 35.3 -0.5 . 1 85 TYR 6 39 43 23 53.5 0.5 . 1 86 ASP 4 19 26 12 46.2 0.1 . 1 87 ALA 3 27 30 14 46.7 0.2 . 1 88 THR 4 20 20 11 55.0 0.6 . 1 89 TYR 6 66 57 38 66.7 1.3 >sigma 1 90 GLU 5 19 25 13 52.0 0.5 . 1 91 THR 4 29 40 20 50.0 0.3 . 1 92 LYS 7 14 14 6 42.9 -0.1 . 1 93 GLU 5 11 12 9 75.0 1.7 >sigma 1 94 SER 4 19 15 11 73.3 1.6 >sigma 1 95 LYS 7 14 18 9 50.0 0.3 . 1 96 LYS 7 26 19 10 52.6 0.5 . 1 97 GLU 5 23 18 15 83.3 2.2 >sigma 1 98 ASP 4 29 21 18 85.7 2.3 >sigma 1 99 LEU 7 33 51 16 31.4 -0.7 . 1 100 VAL 5 44 59 32 54.2 0.6 . 1 101 PHE 7 50 76 32 42.1 -0.1 . 1 102 ILE 6 53 54 34 63.0 1.1 >sigma 1 103 PHE 7 49 43 27 62.8 1.1 >sigma 1 104 TRP 10 66 69 39 56.5 0.7 . 1 105 ALA 3 33 24 18 75.0 1.7 >sigma 1 106 PRO 5 20 47 16 34.0 -0.5 . 1 107 GLU 5 4 11 3 27.3 -0.9 . 1 108 SER 4 12 21 11 52.4 0.5 . 1 109 ALA 3 20 34 15 44.1 0.0 . 1 110 PRO 5 3 21 3 14.3 -1.6 >sigma 1 111 LEU 7 8 25 5 20.0 -1.3 >sigma 1 112 LYS 7 11 17 5 29.4 -0.8 . 1 113 SER 4 20 30 13 43.3 -0.0 . 1 114 LYS 7 18 47 11 23.4 -1.1 >sigma 1 115 MET 6 17 21 12 57.1 0.7 . 1 116 ILE 6 24 42 19 45.2 0.1 . 1 117 TYR 6 34 59 23 39.0 -0.3 . 1 118 ALA 3 14 19 7 36.8 -0.4 . 1 119 SER 4 8 22 5 22.7 -1.2 >sigma 1 120 SER 4 19 39 16 41.0 -0.2 . 1 121 LYS 7 27 32 18 56.3 0.7 . 1 122 ASP 4 14 16 10 62.5 1.0 >sigma 1 123 ALA 3 16 28 13 46.4 0.1 . 1 124 ILE 6 56 81 44 54.3 0.6 . 1 125 LYS 7 16 36 13 36.1 -0.4 . 1 126 LYS 7 12 22 5 22.7 -1.2 >sigma 1 127 LYS 7 11 47 6 12.8 -1.7 >sigma 1 128 PHE 7 45 72 30 41.7 -0.1 . 1 129 THR 4 10 13 5 38.5 -0.3 . 1 130 GLY 3 5 11 3 27.3 -0.9 . 1 131 ILE 6 30 66 19 28.8 -0.8 . 1 132 LYS 7 6 7 1 14.3 -1.6 >sigma 1 133 HIS 6 30 36 22 61.1 1.0 . 1 134 GLU 5 22 14 13 92.9 2.7 >sigma 1 135 TRP 10 66 66 41 62.1 1.0 >sigma 1 136 GLN 7 19 19 13 68.4 1.4 >sigma 1 137 VAL 5 55 51 34 66.7 1.3 >sigma 1 138 ASN 6 12 17 9 52.9 0.5 . 1 139 GLY 3 18 22 12 54.5 0.6 . 1 140 LEU 7 39 51 21 41.2 -0.1 . 1 141 ASP 4 13 16 9 56.3 0.7 . 1 142 ASP 4 23 23 13 56.5 0.7 . 1 143 ILE 6 45 61 32 52.5 0.5 . 1 144 LYS 7 9 28 7 25.0 -1.0 >sigma 1 145 ASP 4 11 18 7 38.9 -0.3 . 1 146 ARG 7 10 13 5 38.5 -0.3 . 1 147 SER 4 11 19 9 47.4 0.2 . 1 148 THR 4 19 27 12 44.4 0.0 . 1 149 LEU 7 30 62 20 32.3 -0.6 . 1 150 GLY 3 27 33 20 60.6 0.9 . 1 151 GLU 5 15 27 10 37.0 -0.4 . 1 152 LYS 7 13 33 11 33.3 -0.6 . 1 153 LEU 7 41 57 26 45.6 0.1 . 1 154 GLY 3 14 18 10 55.6 0.7 . 1 155 GLY 3 10 19 7 36.8 -0.4 . 1 156 ASN 6 5 9 2 22.2 -1.2 >sigma 1 157 VAL 5 20 22 8 36.4 -0.4 . 1 158 VAL 5 37 57 26 45.6 0.1 . 1 159 VAL 5 23 26 16 61.5 1.0 . 1 160 SER 4 32 30 21 70.0 1.4 >sigma 1 161 LEU 7 38 81 26 32.1 -0.6 . 1 162 GLU 5 12 19 6 31.6 -0.7 . 1 163 GLY 3 5 9 4 44.4 0.0 . 1 164 LYS 7 12 14 9 64.3 1.1 >sigma 1 165 PRO 5 18 14 12 85.7 2.3 >sigma 1 166 LEU 7 24 48 17 35.4 -0.5 . stop_ save_
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