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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 | cing | stage | program | type | subtype | subsubtype |
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394879 |
1rh8 ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1rh8 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 142 _NOE_completeness_stats.Total_atom_count 2317 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 815 _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 39.6 _NOE_completeness_stats.Constraint_unexpanded_count 1752 _NOE_completeness_stats.Constraint_count 1752 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2337 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 116 _NOE_completeness_stats.Constraint_intraresidue_count 257 _NOE_completeness_stats.Constraint_surplus_count 23 _NOE_completeness_stats.Constraint_observed_count 1356 _NOE_completeness_stats.Constraint_expected_count 2317 _NOE_completeness_stats.Constraint_matched_count 918 _NOE_completeness_stats.Constraint_unmatched_count 438 _NOE_completeness_stats.Constraint_exp_nonobs_count 1399 _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 333 593 270 45.5 0.9 . medium-range 196 335 110 32.8 -0.9 . long-range 827 1389 538 38.7 -0.0 . 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 73 44 0 2 5 9 8 15 1 1 . 3 60.3 60.3 shell 2.00 2.50 303 205 0 93 18 21 21 25 5 12 . 10 67.7 66.2 shell 2.50 3.00 377 193 0 19 10 29 46 33 11 24 . 21 51.2 58.7 shell 3.00 3.50 602 246 0 0 0 44 65 27 28 60 . 22 40.9 50.8 shell 3.50 4.00 962 230 0 0 0 5 20 5 51 92 . 57 23.9 39.6 shell 4.00 4.50 1494 229 0 0 0 0 1 1 62 119 . 46 15.3 30.1 shell 4.50 5.00 2153 150 0 0 0 0 0 0 62 46 . 42 7.0 21.7 shell 5.00 5.50 2361 49 0 0 0 0 0 0 12 9 . 28 2.1 16.2 shell 5.50 6.00 2816 9 0 0 0 0 0 0 0 0 . 9 0.3 12.2 shell 6.00 6.50 3303 1 0 0 0 0 0 0 0 0 . 1 0.0 9.4 shell 6.50 7.00 3578 0 0 0 0 0 0 0 0 0 . 0 0.0 7.5 shell 7.00 7.50 3877 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 shell 7.50 8.00 4310 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2 shell 8.00 8.50 4597 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 shell 8.50 9.00 5094 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 sums . . 35900 1356 0 114 33 108 161 106 232 363 . 239 . . 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 ALA 3 1 2 1 50.0 0.6 . 1 2 SER 4 3 5 3 60.0 1.2 >sigma 1 3 HIS 6 9 15 9 60.0 1.2 >sigma 1 4 PRO 5 5 13 4 30.8 -0.6 . 1 5 ILE 6 31 50 19 38.0 -0.1 . 1 6 THR 4 15 16 11 68.8 1.7 >sigma 1 7 GLY 3 16 22 9 40.9 0.0 . 1 8 GLU 5 29 36 18 50.0 0.6 . 1 9 ILE 6 45 81 32 39.5 -0.1 . 1 10 GLN 7 32 56 24 42.9 0.1 . 1 11 LEU 7 39 74 25 33.8 -0.4 . 1 12 GLN 7 25 45 12 26.7 -0.8 . 1 13 ILE 6 29 62 20 32.3 -0.5 . 1 14 ASN 6 26 30 19 63.3 1.3 >sigma 1 15 TYR 6 58 55 37 67.3 1.6 >sigma 1 16 ASP 4 20 18 12 66.7 1.5 >sigma 1 17 LEU 7 13 12 6 50.0 0.6 . 1 18 GLY 3 13 10 6 60.0 1.2 >sigma 1 19 ASN 6 36 42 21 50.0 0.6 . 1 20 LEU 7 46 78 36 46.2 0.3 . 1 21 ILE 6 48 58 28 48.3 0.5 . 1 22 ILE 6 26 78 18 23.1 -1.0 >sigma 1 23 HIS 6 26 30 13 43.3 0.2 . 1 24 ILE 6 40 63 22 34.9 -0.3 . 1 25 LEU 7 33 47 20 42.6 0.1 . 1 26 GLN 7 25 42 12 28.6 -0.7 . 1 27 ALA 3 29 41 21 51.2 0.6 . 1 28 ARG 7 22 37 15 40.5 0.0 . 1 29 ASN 6 16 20 8 40.0 -0.0 . 1 30 LEU 7 20 59 16 27.1 -0.8 . 1 31 VAL 5 22 34 15 44.1 0.2 . 1 32 PRO 5 10 13 6 46.2 0.3 . 1 33 ARG 7 6 8 5 62.5 1.3 >sigma 1 34 ASP 4 3 7 3 42.9 0.1 . 1 35 ASN 6 2 6 2 33.3 -0.4 . 1 36 ASN 6 1 7 1 14.3 -1.5 >sigma 1 37 GLY 3 1 10 1 10.0 -1.8 >sigma 1 38 TYR 6 5 12 4 33.3 -0.4 . 1 39 SER 4 4 10 4 40.0 -0.0 . 1 40 ASP 4 2 8 1 12.5 -1.6 >sigma 1 41 PRO 5 13 36 10 27.8 -0.7 . 1 42 PHE 7 32 51 20 39.2 -0.1 . 1 43 VAL 5 52 64 38 59.4 1.1 >sigma 1 44 LYS 7 41 62 30 48.4 0.5 . 1 45 VAL 5 33 50 21 42.0 0.1 . 1 46 TYR 6 25 39 22 56.4 0.9 . 1 47 LEU 7 46 78 33 42.3 0.1 . 1 48 LEU 7 23 40 17 42.5 0.1 . 1 49 PRO 5 0 36 0 0.0 -2.4 >sigma 1 50 GLY 3 0 11 0 0.0 -2.4 >sigma 1 51 ARG 7 1 9 1 11.1 -1.7 >sigma 1 52 GLY 3 1 8 1 12.5 -1.6 >sigma 1 53 GLN 7 4 14 3 21.4 -1.1 >sigma 1 54 VAL 5 21 33 17 51.5 0.7 . 1 55 MET 6 23 28 17 60.7 1.2 >sigma 1 56 VAL 5 23 32 20 62.5 1.3 >sigma 1 57 VAL 5 27 56 22 39.3 -0.1 . 1 58 GLN 7 6 16 5 31.3 -0.5 . 1 59 ASN 6 6 15 6 40.0 -0.0 . 1 60 ALA 3 7 27 6 22.2 -1.1 >sigma 1 61 SER 4 8 16 7 43.8 0.2 . 1 62 ALA 3 8 20 6 30.0 -0.6 . 1 63 GLU 5 12 14 7 50.0 0.6 . 1 64 TYR 6 21 34 16 47.1 0.4 . 1 65 LYS 7 12 52 11 21.2 -1.1 >sigma 1 66 ARG 7 9 27 5 18.5 -1.3 >sigma 1 67 ARG 7 8 19 3 15.8 -1.5 >sigma 1 68 THR 4 7 27 7 25.9 -0.9 . 1 69 LYS 7 0 23 0 0.0 -2.4 >sigma 1 70 TYR 6 4 19 3 15.8 -1.5 >sigma 1 71 VAL 5 2 23 2 8.7 -1.9 >sigma 1 72 GLN 7 6 27 5 18.5 -1.3 >sigma 1 73 LYS 7 4 21 2 9.5 -1.8 >sigma 1 74 SER 4 5 11 4 36.4 -0.2 . 1 75 LEU 7 12 25 7 28.0 -0.7 . 1 76 ASN 6 16 28 7 25.0 -0.9 . 1 77 PRO 5 12 37 11 29.7 -0.6 . 1 78 GLU 5 13 33 10 30.3 -0.6 . 1 79 TRP 10 50 80 33 41.3 0.0 . 1 80 ASN 6 17 25 11 44.0 0.2 . 1 81 GLN 7 25 41 15 36.6 -0.2 . 1 82 THR 4 15 20 7 35.0 -0.3 . 1 83 VAL 5 22 35 12 34.3 -0.4 . 1 84 ILE 6 28 51 22 43.1 0.2 . 1 85 TYR 6 46 47 31 66.0 1.5 >sigma 1 86 LYS 7 16 32 11 34.4 -0.4 . 1 87 SER 4 10 6 4 66.7 1.5 >sigma 1 88 ILE 6 35 56 23 41.1 0.0 . 1 89 SER 4 11 16 7 43.8 0.2 . 1 90 MET 6 22 41 17 41.5 0.1 . 1 91 GLU 5 14 18 7 38.9 -0.1 . 1 92 GLN 7 12 21 7 33.3 -0.4 . 1 93 LEU 7 39 81 30 37.0 -0.2 . 1 94 MET 6 22 43 15 34.9 -0.3 . 1 95 LYS 7 7 15 4 26.7 -0.8 . 1 96 LYS 7 31 75 22 29.3 -0.7 . 1 97 THR 4 32 45 24 53.3 0.8 . 1 98 LEU 7 36 75 24 32.0 -0.5 . 1 99 GLU 5 27 35 17 48.6 0.5 . 1 100 VAL 5 28 62 18 29.0 -0.7 . 1 101 THR 4 35 38 26 68.4 1.6 >sigma 1 102 VAL 5 41 65 24 36.9 -0.2 . 1 103 TRP 10 40 60 26 43.3 0.2 . 1 104 ASP 4 13 25 10 40.0 -0.0 . 1 105 TYR 6 22 19 14 73.7 2.0 >sigma 1 106 ASP 4 9 15 8 53.3 0.8 . 1 107 ARG 7 6 8 4 50.0 0.6 . 1 108 PHE 7 10 13 6 46.2 0.3 . 1 109 SER 4 7 10 4 40.0 -0.0 . 1 110 SER 4 6 11 4 36.4 -0.2 . 1 111 ASN 6 9 22 6 27.3 -0.8 . 1 112 ASP 4 8 12 7 58.3 1.1 >sigma 1 113 PHE 7 43 64 32 50.0 0.6 . 1 114 LEU 7 25 60 19 31.7 -0.5 . 1 115 GLY 3 15 35 12 34.3 -0.4 . 1 116 GLU 5 24 39 19 48.7 0.5 . 1 117 VAL 5 42 62 26 41.9 0.1 . 1 118 LEU 7 21 34 16 47.1 0.4 . 1 119 ILE 6 38 59 25 42.4 0.1 . 1 120 ASP 4 12 15 9 60.0 1.2 >sigma 1 121 LEU 7 28 76 20 26.3 -0.8 . 1 122 SER 4 13 20 10 50.0 0.6 . 1 123 SER 4 11 9 6 66.7 1.5 >sigma 1 124 THR 4 18 28 10 35.7 -0.3 . 1 125 SER 4 3 6 2 33.3 -0.4 . 1 126 HIS 6 12 22 5 22.7 -1.0 >sigma 1 127 LEU 7 37 45 24 53.3 0.8 . 1 128 ASP 4 8 6 3 50.0 0.6 . 1 129 ASN 6 15 20 7 35.0 -0.3 . 1 130 THR 4 9 16 5 31.3 -0.5 . 1 131 PRO 5 9 25 6 24.0 -1.0 . 1 132 ARG 7 17 21 9 42.9 0.1 . 1 133 TRP 10 33 54 22 40.7 0.0 . 1 134 TYR 6 40 51 26 51.0 0.6 . 1 135 PRO 5 8 15 5 33.3 -0.4 . 1 136 LEU 7 42 80 32 40.0 -0.0 . 1 137 LYS 7 17 24 13 54.2 0.8 . 1 138 GLU 5 17 23 9 39.1 -0.1 . 1 139 GLN 7 14 20 10 50.0 0.6 . 1 140 THR 4 6 6 5 83.3 2.5 >sigma 1 141 GLU 5 5 5 5 100.0 3.5 >sigma 1 142 SER 4 4 3 3 100.0 3.5 >sigma stop_ save_
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