NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
370551 | 1bu9 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1bu9 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 21 _NOE_completeness_stats.Residue_count 168 _NOE_completeness_stats.Total_atom_count 2537 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 908 _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 39.0 _NOE_completeness_stats.Constraint_unexpanded_count 2934 _NOE_completeness_stats.Constraint_count 2936 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3202 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 143 _NOE_completeness_stats.Constraint_intraresidue_count 878 _NOE_completeness_stats.Constraint_surplus_count 143 _NOE_completeness_stats.Constraint_observed_count 1772 _NOE_completeness_stats.Constraint_expected_count 3087 _NOE_completeness_stats.Constraint_matched_count 1204 _NOE_completeness_stats.Constraint_unmatched_count 568 _NOE_completeness_stats.Constraint_exp_nonobs_count 1883 _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 562 799 424 53.1 1.0 >sigma medium-range 475 818 295 36.1 -0.4 . long-range 735 1470 485 33.0 -0.6 . 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 92 68 0 3 0 14 10 4 20 6 . 11 73.9 73.9 shell 2.00 2.50 330 211 0 29 2 57 9 14 52 5 . 43 63.9 66.1 shell 2.50 3.00 517 274 0 19 1 76 14 11 77 8 . 68 53.0 58.9 shell 3.00 3.50 833 302 0 2 1 55 10 16 107 12 . 99 36.3 48.3 shell 3.50 4.00 1315 349 0 0 0 34 2 11 165 8 . 129 26.5 39.0 shell 4.00 4.50 1944 268 0 0 0 0 0 8 95 9 . 156 13.8 29.3 shell 4.50 5.00 2576 152 0 0 0 0 0 1 39 3 . 109 5.9 21.3 shell 5.00 5.50 3166 109 0 0 0 0 0 0 22 0 . 87 3.4 16.1 shell 5.50 6.00 3629 24 0 0 0 0 0 0 0 0 . 24 0.7 12.2 shell 6.00 6.50 4080 13 0 0 0 0 0 0 0 0 . 13 0.3 9.6 shell 6.50 7.00 4554 2 0 0 0 0 0 0 0 0 . 2 0.0 7.7 shell 7.00 7.50 4909 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 shell 7.50 8.00 5408 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 shell 8.00 8.50 5827 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5 shell 8.50 9.00 6205 0 0 0 0 0 0 0 0 0 . 0 0.0 3.9 sums . . 45385 1772 0 53 4 236 45 65 577 51 . 741 . . 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 3 4 2 50.0 0.4 . 1 2 ALA 3 9 9 6 66.7 1.3 >sigma 1 3 GLU 5 9 6 5 83.3 2.3 >sigma 1 4 PRO 5 8 14 4 28.6 -0.8 . 1 5 TRP 10 19 59 9 15.3 -1.6 >sigma 1 6 GLY 3 10 23 6 26.1 -1.0 . 1 7 ASN 6 0 10 0 0.0 -2.5 >sigma 1 8 GLU 5 4 18 3 16.7 -1.5 >sigma 1 9 LEU 7 13 74 7 9.5 -1.9 >sigma 1 10 ALA 3 17 41 13 31.7 -0.7 . 1 11 SER 4 8 15 6 40.0 -0.2 . 1 12 ALA 3 23 34 18 52.9 0.5 . 1 13 ALA 3 23 46 17 37.0 -0.4 . 1 14 ALA 3 17 34 12 35.3 -0.5 . 1 15 ARG 7 9 26 7 26.9 -0.9 . 1 16 GLY 3 20 27 17 63.0 1.1 >sigma 1 17 ASP 4 18 27 14 51.9 0.5 . 1 18 LEU 7 21 32 12 37.5 -0.3 . 1 19 GLU 5 14 18 11 61.1 1.0 >sigma 1 20 GLN 7 22 30 20 66.7 1.3 >sigma 1 21 LEU 7 17 65 15 23.1 -1.2 >sigma 1 22 THR 4 23 30 20 66.7 1.3 >sigma 1 23 SER 4 11 17 10 58.8 0.9 . 1 24 LEU 7 27 43 20 46.5 0.2 . 1 25 LEU 7 18 54 14 25.9 -1.0 >sigma 1 26 GLN 7 16 17 12 70.6 1.6 >sigma 1 27 ASN 6 8 14 4 28.6 -0.8 . 1 28 ASN 6 6 12 4 33.3 -0.6 . 1 29 VAL 5 31 47 13 27.7 -0.9 . 1 30 ASN 6 22 21 10 47.6 0.2 . 1 31 VAL 5 27 29 12 41.4 -0.1 . 1 32 ASN 6 14 29 12 41.4 -0.1 . 1 33 ALA 3 19 29 13 44.8 0.1 . 1 34 GLN 7 18 21 11 52.4 0.5 . 1 35 ASN 6 8 27 6 22.2 -1.2 >sigma 1 36 GLY 3 1 9 1 11.1 -1.9 >sigma 1 37 PHE 7 16 26 6 23.1 -1.2 >sigma 1 38 GLY 3 16 13 8 61.5 1.0 >sigma 1 39 ARG 7 20 55 16 29.1 -0.8 . 1 40 THR 4 14 39 10 25.6 -1.0 >sigma 1 41 ALA 3 14 39 10 25.6 -1.0 >sigma 1 42 LEU 7 16 68 11 16.2 -1.6 >sigma 1 43 GLN 7 19 65 18 27.7 -0.9 . 1 44 VAL 5 33 48 20 41.7 -0.1 . 1 45 MET 6 32 67 19 28.4 -0.9 . 1 46 LYS 7 25 57 17 29.8 -0.8 . 1 47 LEU 7 32 60 24 40.0 -0.2 . 1 48 GLY 3 13 16 9 56.3 0.7 . 1 49 ASN 6 25 32 16 50.0 0.4 . 1 50 PRO 5 30 35 18 51.4 0.5 . 1 51 GLU 5 11 34 8 23.5 -1.1 >sigma 1 52 ILE 6 28 79 25 31.6 -0.7 . 1 53 ALA 3 26 49 21 42.9 -0.0 . 1 54 ARG 7 24 56 17 30.4 -0.7 . 1 55 ARG 7 16 45 11 24.4 -1.1 >sigma 1 56 LEU 7 25 70 18 25.7 -1.0 >sigma 1 57 LEU 7 50 71 35 49.3 0.3 . 1 58 LEU 7 26 36 15 41.7 -0.1 . 1 59 ARG 7 15 27 10 37.0 -0.4 . 1 60 GLY 3 10 13 8 61.5 1.0 >sigma 1 61 ALA 3 29 37 19 51.4 0.5 . 1 62 ASN 6 24 29 15 51.7 0.5 . 1 63 PRO 5 15 55 12 21.8 -1.2 >sigma 1 64 ASP 4 16 27 9 33.3 -0.6 . 1 65 LEU 7 25 50 14 28.0 -0.9 . 1 66 LYS 7 39 49 22 44.9 0.1 . 1 67 ASP 4 12 25 8 32.0 -0.7 . 1 68 ARG 7 12 14 7 50.0 0.4 . 1 69 THR 4 12 20 9 45.0 0.1 . 1 70 GLY 3 23 26 14 53.8 0.6 . 1 71 PHE 7 44 51 29 56.9 0.8 . 1 72 ALA 3 40 46 21 45.7 0.1 . 1 73 VAL 5 22 57 15 26.3 -1.0 . 1 74 ILE 6 30 92 19 20.7 -1.3 >sigma 1 75 HIS 6 47 68 30 44.1 0.0 . 1 76 ASP 4 17 30 12 40.0 -0.2 . 1 77 ALA 3 31 42 22 52.4 0.5 . 1 78 ALA 3 24 42 18 42.9 -0.0 . 1 79 ARG 7 18 52 15 28.8 -0.8 . 1 80 ALA 3 15 23 8 34.8 -0.5 . 1 81 GLY 3 17 17 11 64.7 1.2 >sigma 1 82 PHE 7 46 48 29 60.4 1.0 . 1 83 LEU 7 44 62 25 40.3 -0.2 . 1 84 ASP 4 26 19 15 78.9 2.0 >sigma 1 85 THR 4 28 51 24 47.1 0.2 . 1 86 LEU 7 26 75 19 25.3 -1.0 >sigma 1 87 GLN 7 41 42 26 61.9 1.1 >sigma 1 88 THR 4 29 44 21 47.7 0.2 . 1 89 LEU 7 14 78 11 14.1 -1.7 >sigma 1 90 LEU 7 16 51 14 27.5 -0.9 . 1 91 GLU 5 20 22 11 50.0 0.4 . 1 92 PHE 7 53 58 32 55.2 0.7 . 1 93 GLN 7 14 8 7 87.5 2.5 >sigma 1 94 ALA 3 26 31 17 54.8 0.7 . 1 95 ASP 4 24 25 10 40.0 -0.2 . 1 96 VAL 5 37 44 23 52.3 0.5 . 1 97 ASN 6 29 34 18 52.9 0.5 . 1 98 ILE 6 59 68 37 54.4 0.6 . 1 99 GLU 5 19 36 13 36.1 -0.4 . 1 100 ASP 4 17 34 15 44.1 0.0 . 1 101 ASN 6 20 17 12 70.6 1.6 >sigma 1 102 GLU 5 11 15 8 53.3 0.6 . 1 103 GLY 3 21 19 12 63.2 1.1 >sigma 1 104 ASN 6 24 37 15 40.5 -0.2 . 1 105 LEU 7 50 77 31 40.3 -0.2 . 1 106 PRO 5 20 73 17 23.3 -1.2 >sigma 1 107 LEU 7 6 75 6 8.0 -2.0 >sigma 1 108 HIS 6 52 64 37 57.8 0.8 . 1 109 LEU 7 31 64 23 35.9 -0.4 . 1 110 ALA 3 24 46 19 41.3 -0.1 . 1 111 ALA 3 9 37 9 24.3 -1.1 >sigma 1 112 LYS 7 29 28 21 75.0 1.8 >sigma 1 113 GLU 5 12 24 9 37.5 -0.3 . 1 114 GLY 3 18 29 15 51.7 0.5 . 1 115 HIS 6 42 44 29 65.9 1.3 >sigma 1 116 LEU 7 13 48 9 18.8 -1.4 >sigma 1 117 ARG 7 10 33 8 24.2 -1.1 >sigma 1 118 VAL 5 40 65 30 46.2 0.2 . 1 119 VAL 5 12 70 11 15.7 -1.6 >sigma 1 120 GLU 5 22 40 20 50.0 0.4 . 1 121 PHE 7 61 74 41 55.4 0.7 . 1 122 LEU 7 17 73 11 15.1 -1.6 >sigma 1 123 VAL 5 13 39 12 30.8 -0.7 . 1 124 LYS 7 15 30 9 30.0 -0.8 . 1 125 HIS 6 22 26 9 34.6 -0.5 . 1 126 THR 4 20 35 13 37.1 -0.4 . 1 127 ALA 3 12 11 8 72.7 1.7 >sigma 1 128 SER 4 17 19 9 47.4 0.2 . 1 129 ASN 6 31 55 20 36.4 -0.4 . 1 130 VAL 5 22 22 14 63.6 1.2 >sigma 1 131 GLY 3 12 13 10 76.9 1.9 >sigma 1 132 HIS 6 33 38 18 47.4 0.2 . 1 133 ARG 7 10 26 7 26.9 -0.9 . 1 134 ASN 6 15 43 10 23.3 -1.2 >sigma 1 135 HIS 6 17 19 10 52.6 0.5 . 1 136 LYS 7 12 16 9 56.3 0.7 . 1 137 GLY 3 15 22 10 45.5 0.1 . 1 138 ASP 4 30 29 14 48.3 0.3 . 1 139 THR 4 31 39 16 41.0 -0.1 . 1 140 ALA 3 34 47 24 51.1 0.4 . 1 141 CYS 4 18 36 15 41.7 -0.1 . 1 142 ASP 4 24 28 17 60.7 1.0 . 1 143 LEU 7 49 67 33 49.3 0.3 . 1 144 ALA 3 24 39 17 43.6 0.0 . 1 145 ARG 7 16 33 14 42.4 -0.1 . 1 146 LEU 7 19 22 9 40.9 -0.1 . 1 147 TYR 6 40 39 24 61.5 1.0 >sigma 1 148 GLY 3 7 8 6 75.0 1.8 >sigma 1 149 ARG 7 19 41 11 26.8 -0.9 . 1 150 ASN 6 11 20 8 40.0 -0.2 . 1 151 GLU 5 9 31 8 25.8 -1.0 >sigma 1 152 VAL 5 20 71 14 19.7 -1.4 >sigma 1 153 VAL 5 32 55 25 45.5 0.1 . 1 154 SER 4 11 23 11 47.8 0.3 . 1 155 LEU 7 29 64 23 35.9 -0.4 . 1 156 MET 6 41 56 30 53.6 0.6 . 1 157 GLN 7 22 35 18 51.4 0.5 . 1 158 ALA 3 14 17 11 64.7 1.2 >sigma 1 159 ASN 6 19 25 15 60.0 1.0 . 1 160 GLY 3 7 6 5 83.3 2.3 >sigma 1 161 ALA 3 26 26 18 69.2 1.5 >sigma 1 162 GLY 3 14 24 12 50.0 0.4 . 1 163 GLY 3 5 6 3 50.0 0.4 . 1 164 ALA 3 4 5 4 80.0 2.1 >sigma 1 165 THR 4 3 7 3 42.9 -0.0 . 1 166 ASN 6 2 8 2 25.0 -1.1 >sigma 1 167 LEU 7 3 6 3 50.0 0.4 . 1 168 GLN 7 2 2 2 100.0 3.2 >sigma stop_ save_
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