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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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383648 |
1k0s ![]() ![]() |
4984 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1k0s save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 151 _NOE_completeness_stats.Total_atom_count 2454 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 848 _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 30.1 _NOE_completeness_stats.Constraint_unexpanded_count 1803 _NOE_completeness_stats.Constraint_count 1926 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2412 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 105 _NOE_completeness_stats.Constraint_intraresidue_count 573 _NOE_completeness_stats.Constraint_surplus_count 57 _NOE_completeness_stats.Constraint_observed_count 1191 _NOE_completeness_stats.Constraint_expected_count 2365 _NOE_completeness_stats.Constraint_matched_count 713 _NOE_completeness_stats.Constraint_unmatched_count 478 _NOE_completeness_stats.Constraint_exp_nonobs_count 1652 _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 473 708 335 47.3 1.0 . medium-range 171 389 68 17.5 -0.7 . long-range 547 1268 310 24.4 -0.3 . 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 97 38 2 11 4 9 0 3 9 0 . 0 39.2 39.2 shell 2.00 2.50 288 167 0 73 11 56 3 2 21 0 . 1 58.0 53.2 shell 2.50 3.00 385 160 0 32 6 76 8 1 36 1 . 0 41.6 47.4 shell 3.00 3.50 593 146 0 4 4 69 7 9 47 3 . 3 24.6 37.5 shell 3.50 4.00 1002 202 0 0 2 71 19 18 75 3 . 14 20.2 30.1 shell 4.00 4.50 1626 154 0 0 0 8 7 10 110 9 . 10 9.5 21.7 shell 4.50 5.00 2108 119 0 0 2 1 4 12 78 5 . 17 5.6 16.2 shell 5.00 5.50 2678 99 0 0 1 2 1 7 55 7 . 26 3.7 12.4 shell 5.50 6.00 3037 46 0 0 1 0 1 1 9 6 . 28 1.5 9.6 shell 6.00 6.50 3351 23 0 0 0 0 0 2 2 6 . 13 0.7 7.6 shell 6.50 7.00 3962 16 0 0 0 0 1 0 0 2 . 13 0.4 6.1 shell 7.00 7.50 4246 4 0 0 0 0 1 0 0 1 . 2 0.1 5.0 shell 7.50 8.00 4670 5 0 0 0 0 0 0 1 1 . 3 0.1 4.2 shell 8.00 8.50 4824 5 0 0 0 0 1 0 1 0 . 3 0.1 3.6 shell 8.50 9.00 5301 1 0 0 0 0 0 0 0 0 . 1 0.0 3.1 sums . . 38168 1185 2 120 31 292 53 65 444 44 . 134 . . 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 -2.2 >sigma 1 2 LYS 7 5 16 5 31.3 -0.2 . 1 3 THR 4 4 11 3 27.3 -0.5 . 1 4 LEU 7 6 18 4 22.2 -0.8 . 1 5 ALA 3 7 13 5 38.5 0.2 . 1 6 ASP 4 4 6 3 50.0 1.0 . 1 7 ALA 3 3 7 2 28.6 -0.4 . 1 8 LEU 7 8 8 3 37.5 0.2 . 1 9 LYS 7 8 13 5 38.5 0.2 . 1 10 GLU 5 17 21 12 57.1 1.4 >sigma 1 11 PHE 7 38 45 16 35.6 0.1 . 1 12 GLU 5 13 15 8 53.3 1.2 >sigma 1 13 VAL 5 44 72 27 37.5 0.2 . 1 14 LEU 7 20 71 13 18.3 -1.0 >sigma 1 15 SER 4 20 40 14 35.0 0.0 . 1 16 PHE 7 43 94 27 28.7 -0.4 . 1 17 GLU 5 16 23 9 39.1 0.3 . 1 18 ILE 6 47 67 23 34.3 -0.0 . 1 19 ASP 4 13 16 5 31.3 -0.2 . 1 20 GLU 5 8 7 4 57.1 1.4 >sigma 1 21 GLN 7 11 27 5 18.5 -1.0 >sigma 1 22 ALA 3 14 26 9 34.6 0.0 . 1 23 LEU 7 34 95 17 17.9 -1.1 >sigma 1 24 ALA 3 34 46 21 45.7 0.7 . 1 25 PHE 7 43 76 19 25.0 -0.6 . 1 26 ASP 4 13 26 7 26.9 -0.5 . 1 27 VAL 5 17 39 13 33.3 -0.1 . 1 28 ASP 4 9 13 8 61.5 1.7 >sigma 1 29 ASN 6 9 31 9 29.0 -0.4 . 1 30 ILE 6 34 63 26 41.3 0.4 . 1 31 GLU 5 10 28 9 32.1 -0.2 . 1 32 MET 6 11 22 9 40.9 0.4 . 1 33 VAL 5 10 40 7 17.5 -1.1 >sigma 1 34 ILE 6 5 36 2 5.6 -1.9 >sigma 1 35 GLU 5 3 11 2 18.2 -1.1 >sigma 1 36 LYS 7 5 22 4 18.2 -1.1 >sigma 1 37 SER 4 4 10 4 40.0 0.3 . 1 38 ASP 4 3 5 3 60.0 1.6 >sigma 1 39 ILE 6 16 47 11 23.4 -0.7 . 1 40 THR 4 21 31 14 45.2 0.7 . 1 41 PRO 5 5 13 3 23.1 -0.7 . 1 42 VAL 5 1 13 0 0.0 -2.2 >sigma 1 43 PRO 5 12 20 7 35.0 0.0 . 1 44 LYS 7 9 14 7 50.0 1.0 . 1 45 SER 4 9 10 4 40.0 0.3 . 1 46 ARG 7 1 10 1 10.0 -1.6 >sigma 1 47 HIS 6 2 9 0 0.0 -2.2 >sigma 1 48 PHE 7 16 47 9 19.1 -1.0 . 1 49 VAL 5 9 39 7 17.9 -1.1 >sigma 1 50 GLU 5 11 22 7 31.8 -0.2 . 1 51 GLY 3 9 28 8 28.6 -0.4 . 1 52 VAL 5 22 47 16 34.0 -0.0 . 1 53 ILE 6 13 46 12 26.1 -0.5 . 1 54 ASN 6 12 20 9 45.0 0.7 . 1 55 LEU 7 7 10 5 50.0 1.0 . 1 56 ARG 7 4 6 4 66.7 2.1 >sigma 1 57 GLY 3 6 7 5 71.4 2.4 >sigma 1 58 ARG 7 7 9 4 44.4 0.6 . 1 59 ILE 6 12 35 10 28.6 -0.4 . 1 60 ILE 6 12 45 6 13.3 -1.4 >sigma 1 61 PRO 5 15 36 8 22.2 -0.8 . 1 62 VAL 5 14 56 10 17.9 -1.1 >sigma 1 63 VAL 5 21 60 14 23.3 -0.7 . 1 64 ASN 6 5 38 4 10.5 -1.5 >sigma 1 65 LEU 7 24 82 10 12.2 -1.4 >sigma 1 66 ALA 3 23 44 13 29.5 -0.3 . 1 67 LYS 7 14 57 9 15.8 -1.2 >sigma 1 68 ILE 6 37 82 20 24.4 -0.7 . 1 69 LEU 7 34 71 13 18.3 -1.0 >sigma 1 70 GLY 3 11 23 7 30.4 -0.3 . 1 71 ILE 6 37 70 18 25.7 -0.6 . 1 72 SER 4 12 16 6 37.5 0.2 . 1 73 PHE 7 41 67 17 25.4 -0.6 . 1 74 ASP 4 9 13 5 38.5 0.2 . 1 75 GLU 5 17 22 12 54.5 1.3 >sigma 1 76 GLN 7 11 18 9 50.0 1.0 . 1 77 LYS 7 12 15 7 46.7 0.8 . 1 78 MET 6 20 56 14 25.0 -0.6 . 1 79 LYS 7 6 14 3 21.4 -0.8 . 1 80 SER 4 9 23 8 34.8 0.0 . 1 81 ILE 6 21 59 12 20.3 -0.9 . 1 82 ILE 6 31 66 19 28.8 -0.4 . 1 83 VAL 5 16 50 11 22.0 -0.8 . 1 84 ALA 3 26 39 19 48.7 0.9 . 1 85 ARG 7 19 25 14 56.0 1.4 >sigma 1 86 THR 4 27 43 21 48.8 0.9 . 1 87 LYS 7 12 8 6 75.0 2.6 >sigma 1 88 ASP 4 8 7 5 71.4 2.4 >sigma 1 89 VAL 5 21 34 14 41.2 0.4 . 1 90 GLU 5 15 23 10 43.5 0.6 . 1 91 VAL 5 33 58 25 43.1 0.5 . 1 92 GLY 3 17 27 13 48.1 0.9 . 1 93 PHE 7 26 76 11 14.5 -1.3 >sigma 1 94 LEU 7 8 40 4 10.0 -1.6 >sigma 1 95 VAL 5 39 60 19 31.7 -0.2 . 1 96 ASP 4 10 26 8 30.8 -0.2 . 1 97 ARG 7 16 25 7 28.0 -0.4 . 1 98 VAL 5 28 59 15 25.4 -0.6 . 1 99 LEU 7 13 30 7 23.3 -0.7 . 1 100 GLY 3 14 20 12 60.0 1.6 >sigma 1 101 VAL 5 6 10 5 50.0 1.0 . 1 102 LEU 7 30 60 18 30.0 -0.3 . 1 103 ARG 7 8 12 5 41.7 0.5 . 1 104 ILE 6 37 70 28 40.0 0.3 . 1 105 THR 4 20 22 14 63.6 1.9 >sigma 1 106 GLU 5 18 28 9 32.1 -0.2 . 1 107 ASN 6 11 12 8 66.7 2.1 >sigma 1 108 GLN 7 12 15 7 46.7 0.8 . 1 109 LEU 7 17 20 8 40.0 0.3 . 1 110 ASP 4 6 10 5 50.0 1.0 . 1 111 LEU 7 7 11 6 54.5 1.3 >sigma 1 112 THR 4 7 10 5 50.0 1.0 . 1 113 ASN 6 7 11 6 54.5 1.3 >sigma 1 114 VAL 5 8 12 5 41.7 0.5 . 1 115 SER 4 5 9 2 22.2 -0.8 . 1 116 ASP 4 5 9 3 33.3 -0.1 . 1 117 LYS 7 11 17 6 35.3 0.0 . 1 118 PHE 7 32 36 12 33.3 -0.1 . 1 119 GLY 3 6 10 5 50.0 1.0 . 1 120 LYS 7 5 7 4 57.1 1.4 >sigma 1 121 LYS 7 13 42 7 16.7 -1.1 >sigma 1 122 SER 4 19 33 10 30.3 -0.3 . 1 123 LYS 7 8 11 5 45.5 0.7 . 1 124 GLY 3 14 13 5 38.5 0.2 . 1 125 LEU 7 14 35 9 25.7 -0.6 . 1 126 VAL 5 33 49 22 44.9 0.7 . 1 127 LYS 7 7 23 6 26.1 -0.5 . 1 128 THR 4 15 19 7 36.8 0.1 . 1 129 ASP 4 10 7 5 71.4 2.4 >sigma 1 130 GLY 3 6 6 4 66.7 2.1 >sigma 1 131 ARG 7 12 18 5 27.8 -0.4 . 1 132 LEU 7 7 12 3 25.0 -0.6 . 1 133 ILE 6 38 60 25 41.7 0.5 . 1 134 ILE 6 34 61 14 23.0 -0.7 . 1 135 TYR 6 64 53 26 49.1 0.9 . 1 136 LEU 7 20 58 6 10.3 -1.6 >sigma 1 137 ASP 4 7 14 3 21.4 -0.8 . 1 138 ILE 6 35 73 24 32.9 -0.1 . 1 139 ASP 4 12 16 8 50.0 1.0 . 1 140 LYS 7 20 22 8 36.4 0.1 . 1 141 ILE 6 40 87 19 21.8 -0.8 . 1 142 ILE 6 37 74 23 31.1 -0.2 . 1 143 GLU 5 13 23 8 34.8 0.0 . 1 144 GLU 5 15 31 8 25.8 -0.6 . 1 145 ILE 6 22 65 15 23.1 -0.7 . 1 146 THR 4 5 20 3 15.0 -1.3 >sigma 1 147 VAL 5 5 14 4 28.6 -0.4 . 1 148 LYS 7 8 29 7 24.1 -0.7 . 1 149 GLU 5 1 10 1 10.0 -1.6 >sigma 1 150 GLY 3 5 8 3 37.5 0.2 . 1 151 VAL 5 4 4 2 50.0 1.0 . stop_ save_
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