NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
635270 | 6g8o | 27432 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6g8o save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 15 _NOE_completeness_stats.Residue_count 138 _NOE_completeness_stats.Total_atom_count 2226 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 776 _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 68.0 _NOE_completeness_stats.Constraint_unexpanded_count 7222 _NOE_completeness_stats.Constraint_count 10816 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3702 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 1666 _NOE_completeness_stats.Constraint_surplus_count 1969 _NOE_completeness_stats.Constraint_observed_count 7181 _NOE_completeness_stats.Constraint_expected_count 2847 _NOE_completeness_stats.Constraint_matched_count 1937 _NOE_completeness_stats.Constraint_unmatched_count 5244 _NOE_completeness_stats.Constraint_exp_nonobs_count 910 _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 1560 666 544 81.7 1.1 >sigma medium-range 2362 782 572 73.1 0.4 . long-range 2318 1076 620 57.6 -0.9 . intermolecular 941 323 201 62.2 -0.5 . 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 53 44 10 20 6 4 0 0 0 0 . 4 83.0 83.0 shell 2.00 2.50 368 289 44 83 84 46 22 6 0 0 . 4 78.5 79.1 shell 2.50 3.00 559 424 24 69 148 90 56 18 8 7 . 4 75.8 77.2 shell 3.00 3.50 707 474 4 20 116 154 74 38 30 13 . 25 67.0 73.0 shell 3.50 4.00 1160 706 2 20 90 145 162 82 82 54 . 69 60.9 68.0 shell 4.00 4.50 1802 934 0 4 36 97 200 164 145 100 . 188 51.8 61.8 shell 4.50 5.00 2448 962 0 0 6 60 110 182 177 170 . 257 39.3 54.0 shell 5.00 5.50 2806 920 0 0 6 28 76 171 134 162 . 343 32.8 48.0 shell 5.50 6.00 3162 728 0 0 0 10 30 94 88 130 . 376 23.0 42.0 shell 6.00 6.50 3447 482 0 0 0 8 24 34 48 66 . 302 14.0 36.1 shell 6.50 7.00 3842 392 0 0 0 0 8 20 36 62 . 266 10.2 31.2 shell 7.00 7.50 4292 307 0 0 0 2 0 16 24 28 . 237 7.2 27.0 shell 7.50 8.00 4585 184 0 0 0 0 0 0 12 18 . 154 4.0 23.4 shell 8.00 8.50 4881 119 0 0 0 0 0 2 4 12 . 101 2.4 20.4 shell 8.50 9.00 5499 98 0 0 0 0 0 2 6 10 . 80 1.8 17.8 sums . . 39611 7063 84 216 492 644 762 829 794 832 . 2,410 . . 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 5 0 0.0 -4.4 >sigma 1 2 PRO 5 109 45 31 68.9 -0.0 . 1 3 LYS 7 52 16 13 81.3 0.8 . 1 4 THR 4 73 25 20 80.0 0.7 . 1 5 LEU 7 142 74 45 60.8 -0.5 . 1 6 HIS 6 96 24 20 83.3 0.9 . 1 7 GLU 5 71 32 17 53.1 -1.0 >sigma 1 8 LEU 7 195 87 55 63.2 -0.4 . 1 9 LEU 7 185 84 53 63.1 -0.4 . 1 10 GLU 5 66 26 15 57.7 -0.7 . 1 11 ARG 7 103 49 30 61.2 -0.5 . 1 12 ILE 6 215 82 66 80.5 0.7 . 1 13 GLY 3 65 15 13 86.7 1.1 >sigma 1 14 LEU 7 152 77 53 68.8 -0.0 . 1 15 GLU 5 75 31 23 74.2 0.3 . 1 16 GLU 5 57 16 13 81.3 0.8 . 1 17 HIS 6 124 42 36 85.7 1.0 >sigma 1 18 THR 4 83 41 24 58.5 -0.7 . 1 19 SER 4 45 18 16 88.9 1.2 >sigma 1 20 THR 4 84 34 27 79.4 0.6 . 1 21 LEU 7 131 82 43 52.4 -1.1 >sigma 1 22 LEU 7 95 41 26 63.4 -0.4 . 1 23 LEU 7 82 22 17 77.3 0.5 . 1 24 ASN 6 84 32 29 90.6 1.4 >sigma 1 25 GLY 3 54 10 9 90.0 1.3 >sigma 1 26 TYR 6 137 62 50 80.6 0.7 . 1 27 GLN 7 106 29 26 89.7 1.3 >sigma 1 28 THR 4 90 26 24 92.3 1.5 >sigma 1 29 LEU 7 129 52 31 59.6 -0.6 . 1 30 GLU 5 63 25 19 76.0 0.4 . 1 31 ASP 4 75 26 20 76.9 0.5 . 1 32 PHE 7 191 85 69 81.2 0.8 . 1 33 LYS 7 113 62 37 59.7 -0.6 . 1 34 GLU 5 75 22 18 81.8 0.8 . 1 35 LEU 7 194 59 41 69.5 0.0 . 1 36 ARG 7 109 39 25 64.1 -0.3 . 1 37 GLU 5 88 36 25 69.4 0.0 . 1 38 THR 4 61 23 20 87.0 1.1 >sigma 1 39 HIS 6 116 39 31 79.5 0.6 . 1 40 LEU 7 131 91 44 48.4 -1.3 >sigma 1 41 ASN 6 76 23 20 87.0 1.1 >sigma 1 42 GLU 5 70 23 17 73.9 0.3 . 1 43 LEU 7 123 64 35 54.7 -0.9 . 1 44 ASN 6 55 12 8 66.7 -0.2 . 1 45 ILE 6 166 66 44 66.7 -0.2 . 1 46 MET 6 67 20 13 65.0 -0.3 . 1 47 ASP 4 65 20 14 70.0 0.0 . 1 48 PRO 5 57 28 20 71.4 0.1 . 1 49 GLN 7 100 44 32 72.7 0.2 . 1 50 HIS 6 111 38 28 73.7 0.3 . 1 51 ARG 7 134 65 40 61.5 -0.5 . 1 52 ALA 3 104 38 30 78.9 0.6 . 1 53 LYS 7 176 68 47 69.1 -0.0 . 1 54 LEU 7 175 86 50 58.1 -0.7 . 1 55 LEU 7 150 62 40 64.5 -0.3 . 1 56 THR 4 136 51 43 84.3 1.0 . 1 57 ALA 3 122 43 31 72.1 0.2 . 1 58 ALA 3 114 32 27 84.4 1.0 . 1 59 GLU 5 125 42 25 59.5 -0.6 . 1 60 LEU 7 189 80 48 60.0 -0.6 . 1 61 LEU 7 155 67 36 53.7 -1.0 . 1 62 LEU 7 78 42 18 42.9 -1.7 >sigma 1 63 ASP 4 84 21 17 81.0 0.7 . 1 64 TYR 6 184 49 37 75.5 0.4 . 1 65 ASP 4 53 14 5 35.7 -2.1 >sigma 1 66 THR 4 81 26 17 65.4 -0.2 . 1 67 GLY 3 47 10 7 70.0 0.0 . 1 68 CYS 4 47 15 11 73.3 0.3 . 1 69 GLU 5 21 12 3 25.0 -2.8 >sigma 2 1 GLY 3 0 5 0 0.0 -4.4 >sigma 2 2 PRO 5 109 45 31 68.9 -0.0 . 2 3 LYS 7 52 16 13 81.3 0.8 . 2 4 THR 4 73 25 20 80.0 0.7 . 2 5 LEU 7 142 74 45 60.8 -0.5 . 2 6 HIS 6 96 24 20 83.3 0.9 . 2 7 GLU 5 71 32 17 53.1 -1.0 >sigma 2 8 LEU 7 195 87 55 63.2 -0.4 . 2 9 LEU 7 185 84 53 63.1 -0.4 . 2 10 GLU 5 66 26 15 57.7 -0.7 . 2 11 ARG 7 103 49 30 61.2 -0.5 . 2 12 ILE 6 215 82 66 80.5 0.7 . 2 13 GLY 3 65 15 13 86.7 1.1 >sigma 2 14 LEU 7 152 77 53 68.8 -0.0 . 2 15 GLU 5 75 31 23 74.2 0.3 . 2 16 GLU 5 57 16 13 81.3 0.8 . 2 17 HIS 6 124 42 36 85.7 1.0 >sigma 2 18 THR 4 83 41 24 58.5 -0.7 . 2 19 SER 4 45 18 16 88.9 1.2 >sigma 2 20 THR 4 84 34 27 79.4 0.6 . 2 21 LEU 7 131 82 43 52.4 -1.1 >sigma 2 22 LEU 7 95 41 26 63.4 -0.4 . 2 23 LEU 7 82 22 17 77.3 0.5 . 2 24 ASN 6 84 32 29 90.6 1.4 >sigma 2 25 GLY 3 54 10 9 90.0 1.3 >sigma 2 26 TYR 6 137 62 50 80.6 0.7 . 2 27 GLN 7 106 29 26 89.7 1.3 >sigma 2 28 THR 4 90 26 24 92.3 1.5 >sigma 2 29 LEU 7 129 52 31 59.6 -0.6 . 2 30 GLU 5 63 25 19 76.0 0.4 . 2 31 ASP 4 75 26 20 76.9 0.5 . 2 32 PHE 7 191 85 69 81.2 0.8 . 2 33 LYS 7 113 62 37 59.7 -0.6 . 2 34 GLU 5 75 22 18 81.8 0.8 . 2 35 LEU 7 194 59 41 69.5 0.0 . 2 36 ARG 7 109 39 25 64.1 -0.3 . 2 37 GLU 5 88 36 25 69.4 0.0 . 2 38 THR 4 61 23 20 87.0 1.1 >sigma 2 39 HIS 6 116 39 31 79.5 0.6 . 2 40 LEU 7 131 91 44 48.4 -1.3 >sigma 2 41 ASN 6 76 23 20 87.0 1.1 >sigma 2 42 GLU 5 70 23 17 73.9 0.3 . 2 43 LEU 7 123 64 35 54.7 -0.9 . 2 44 ASN 6 55 12 8 66.7 -0.2 . 2 45 ILE 6 166 66 44 66.7 -0.2 . 2 46 MET 6 67 20 13 65.0 -0.3 . 2 47 ASP 4 65 20 14 70.0 0.0 . 2 48 PRO 5 57 28 20 71.4 0.1 . 2 49 GLN 7 100 44 32 72.7 0.2 . 2 50 HIS 6 111 38 28 73.7 0.3 . 2 51 ARG 7 134 65 40 61.5 -0.5 . 2 52 ALA 3 104 38 30 78.9 0.6 . 2 53 LYS 7 176 69 48 69.6 0.0 . 2 54 LEU 7 175 86 50 58.1 -0.7 . 2 55 LEU 7 150 62 40 64.5 -0.3 . 2 56 THR 4 136 50 42 84.0 0.9 . 2 57 ALA 3 122 43 31 72.1 0.2 . 2 58 ALA 3 114 32 27 84.4 1.0 . 2 59 GLU 5 125 42 25 59.5 -0.6 . 2 60 LEU 7 189 80 48 60.0 -0.6 . 2 61 LEU 7 155 67 36 53.7 -1.0 . 2 62 LEU 7 78 42 18 42.9 -1.7 >sigma 2 63 ASP 4 84 21 17 81.0 0.7 . 2 64 TYR 6 184 49 37 75.5 0.4 . 2 65 ASP 4 53 14 5 35.7 -2.1 >sigma 2 66 THR 4 81 26 17 65.4 -0.2 . 2 67 GLY 3 48 10 7 70.0 0.0 . 2 68 CYS 4 46 15 11 73.3 0.3 . 2 69 GLU 5 21 12 3 25.0 -2.8 >sigma stop_ save_
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