NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
412650 | 2bbu | 6580 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2bbu save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 179 _NOE_completeness_stats.Total_atom_count 2601 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 902 _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 24.9 _NOE_completeness_stats.Constraint_unexpanded_count 797 _NOE_completeness_stats.Constraint_count 841 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1698 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 19 _NOE_completeness_stats.Constraint_intraresidue_count 122 _NOE_completeness_stats.Constraint_surplus_count 16 _NOE_completeness_stats.Constraint_observed_count 684 _NOE_completeness_stats.Constraint_expected_count 1686 _NOE_completeness_stats.Constraint_matched_count 419 _NOE_completeness_stats.Constraint_unmatched_count 265 _NOE_completeness_stats.Constraint_exp_nonobs_count 1267 _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 271 706 228 32.3 1.1 >sigma medium-range 122 215 52 24.2 0.2 . long-range 265 679 128 18.9 -0.4 . intermolecular 26 86 11 12.8 -1.0 >sigma 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 19 5 0 0 0 0 1 1 3 0 . 0 26.3 26.3 shell 2.00 2.50 146 73 0 5 10 33 10 11 3 1 . 0 50.0 47.3 shell 2.50 3.00 315 114 0 3 6 29 39 21 12 4 . 0 36.2 40.0 shell 3.00 3.50 456 99 0 0 0 17 31 29 17 5 . 0 21.7 31.1 shell 3.50 4.00 750 128 0 0 0 8 46 43 23 8 . 0 17.1 24.9 shell 4.00 4.50 1154 130 0 0 0 0 29 49 32 20 . 0 11.3 19.3 shell 4.50 5.00 1819 61 0 0 0 1 4 20 27 9 . 0 3.4 13.1 shell 5.00 5.50 2350 39 0 0 0 0 2 0 18 19 . 0 1.7 9.3 shell 5.50 6.00 2685 20 0 0 0 0 1 0 7 12 . 0 0.7 6.9 shell 6.00 6.50 2971 6 0 0 0 0 0 1 2 3 . 0 0.2 5.3 shell 6.50 7.00 3318 3 0 0 0 0 0 0 1 2 . 0 0.1 4.2 shell 7.00 7.50 3666 0 0 0 0 0 0 0 0 0 . 0 0.0 3.5 shell 7.50 8.00 3923 0 0 0 0 0 0 0 0 0 . 0 0.0 2.9 shell 8.00 8.50 4282 3 0 0 0 0 2 0 0 1 . 0 0.1 2.4 shell 8.50 9.00 4559 1 0 0 0 0 0 0 0 1 . 0 0.0 2.1 sums . . 32413 682 0 8 16 88 165 175 145 85 . 0 . . 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 9 GLU 5 5 14 5 35.7 0.6 . 1 10 TYR 6 18 22 12 54.5 1.5 >sigma 1 11 GLN 7 12 23 10 43.5 0.9 . 1 12 LEU 7 15 34 8 23.5 -0.0 . 1 13 VAL 5 27 56 17 30.4 0.3 . 1 14 VAL 5 26 25 17 68.0 2.1 >sigma 1 15 ASN 6 9 17 7 41.2 0.8 . 1 16 ALA 3 18 25 12 48.0 1.2 >sigma 1 17 VAL 5 25 41 20 48.8 1.2 >sigma 1 18 ARG 7 11 20 9 45.0 1.0 >sigma 1 19 LYS 7 9 15 7 46.7 1.1 >sigma 1 20 LEU 7 28 32 14 43.8 1.0 . 1 21 GLN 7 19 35 11 31.4 0.4 . 1 22 GLU 5 4 13 3 23.1 -0.0 . 1 23 SER 4 7 13 4 30.8 0.3 . 1 24 GLY 3 8 10 8 80.0 2.7 >sigma 1 25 PHE 7 13 17 7 41.2 0.8 . 1 26 TYR 6 31 46 16 34.8 0.5 . 1 27 TRP 10 29 33 14 42.4 0.9 . 1 28 SER 4 9 11 5 45.5 1.0 >sigma 1 29 ALA 3 11 10 8 80.0 2.7 >sigma 1 30 VAL 5 19 31 13 41.9 0.9 . 1 31 THR 4 11 22 8 36.4 0.6 . 1 32 GLY 3 7 11 4 36.4 0.6 . 1 33 GLY 3 11 26 8 30.8 0.3 . 1 34 GLU 5 15 26 10 38.5 0.7 . 1 35 ALA 3 25 37 14 37.8 0.7 . 1 36 ASN 6 20 37 7 18.9 -0.2 . 1 37 LEU 7 17 35 8 22.9 -0.0 . 1 38 LEU 7 22 37 12 32.4 0.4 . 1 39 LEU 7 22 57 15 26.3 0.1 . 1 40 SER 4 11 35 10 28.6 0.2 . 1 41 ALA 3 7 14 7 50.0 1.3 >sigma 1 42 GLU 5 7 19 5 26.3 0.1 . 1 43 PRO 5 0 26 0 0.0 -1.1 >sigma 1 44 ALA 3 5 14 3 21.4 -0.1 . 1 45 GLY 3 6 12 6 50.0 1.3 >sigma 1 46 THR 4 13 36 9 25.0 0.1 . 1 47 PHE 7 16 44 8 18.2 -0.3 . 1 48 LEU 7 30 69 17 24.6 0.0 . 1 49 ILE 6 26 59 16 27.1 0.2 . 1 50 ARG 7 12 32 7 21.9 -0.1 . 1 51 ASP 4 7 13 4 30.8 0.3 . 1 52 SER 4 7 7 5 71.4 2.3 >sigma 1 53 SER 4 5 8 5 62.5 1.9 >sigma 1 54 ASP 4 6 9 5 55.6 1.5 >sigma 1 55 GLN 7 8 8 5 62.5 1.9 >sigma 1 56 ARG 7 5 11 5 45.5 1.0 >sigma 1 57 HIS 6 9 8 5 62.5 1.9 >sigma 1 58 PHE 7 8 35 5 14.3 -0.4 . 1 59 PHE 7 40 51 19 37.3 0.6 . 1 60 THR 4 12 23 9 39.1 0.7 . 1 61 LEU 7 15 57 11 19.3 -0.2 . 1 62 SER 4 11 31 8 25.8 0.1 . 1 63 VAL 5 20 45 11 24.4 0.0 . 1 64 LYS 7 14 44 9 20.5 -0.2 . 1 65 THR 4 8 26 5 19.2 -0.2 . 1 66 GLN 7 8 8 6 75.0 2.4 >sigma 1 67 SER 4 9 13 7 53.8 1.4 >sigma 1 68 GLY 3 9 8 6 75.0 2.4 >sigma 1 69 THR 4 6 23 4 17.4 -0.3 . 1 70 LYS 7 3 25 1 4.0 -0.9 . 1 71 ASN 6 4 23 2 8.7 -0.7 . 1 72 LEU 7 14 40 7 17.5 -0.3 . 1 73 ARG 7 8 25 5 20.0 -0.2 . 1 74 ILE 6 9 57 5 8.8 -0.7 . 1 75 GLN 7 8 10 3 30.0 0.3 . 1 76 CYS 4 5 17 5 29.4 0.3 . 1 77 GLU 5 4 7 3 42.9 0.9 . 1 78 GLY 3 2 6 1 16.7 -0.3 . 1 79 GLY 3 3 7 3 42.9 0.9 . 1 80 SER 4 10 9 5 55.6 1.5 >sigma 1 81 PHE 7 22 57 15 26.3 0.1 . 1 82 SER 4 11 12 7 58.3 1.7 >sigma 1 83 LEU 7 17 53 11 20.8 -0.1 . 1 84 GLN 7 8 8 5 62.5 1.9 >sigma 1 85 SER 4 6 8 5 62.5 1.9 >sigma 1 86 ASP 4 3 8 2 25.0 0.1 . 1 87 PRO 5 0 8 0 0.0 -1.1 >sigma 1 88 ARG 7 5 7 4 57.1 1.6 >sigma 1 89 SER 4 6 9 5 55.6 1.5 >sigma 1 90 THR 4 3 8 3 37.5 0.7 . 1 91 GLN 7 3 9 2 22.2 -0.1 . 1 92 PRO 5 0 11 0 0.0 -1.1 >sigma 1 93 VAL 5 2 12 0 0.0 -1.1 >sigma 1 94 PRO 5 1 10 1 10.0 -0.7 . 1 95 ARG 7 4 9 3 33.3 0.5 . 1 96 PHE 7 18 11 5 45.5 1.0 >sigma 1 97 ASP 4 4 6 3 50.0 1.3 >sigma 1 98 CYS 4 5 6 3 50.0 1.3 >sigma 1 99 VAL 5 26 53 18 34.0 0.5 . 1 100 LEU 7 16 20 7 35.0 0.5 . 1 101 LYS 7 7 12 4 33.3 0.5 . 1 102 LEU 7 10 51 7 13.7 -0.5 . 1 103 VAL 5 5 20 3 15.0 -0.4 . 1 104 HIS 6 4 12 3 25.0 0.1 . 1 105 HIS 6 10 23 9 39.1 0.7 . 1 106 TYR 6 19 51 14 27.5 0.2 . 1 107 MET 6 4 15 2 13.3 -0.5 . 1 108 PRO 5 0 10 0 0.0 -1.1 >sigma 1 109 PRO 5 0 9 0 0.0 -1.1 >sigma 1 110 PRO 5 0 9 0 0.0 -1.1 >sigma 1 111 GLY 3 0 7 0 0.0 -1.1 >sigma 1 112 THR 4 0 7 0 0.0 -1.1 >sigma 1 113 PRO 5 0 9 0 0.0 -1.1 >sigma 1 114 SER 4 0 9 0 0.0 -1.1 >sigma 1 115 PHE 7 0 9 0 0.0 -1.1 >sigma 1 116 SER 4 0 9 0 0.0 -1.1 >sigma 1 117 LEU 7 0 11 0 0.0 -1.1 >sigma 1 118 PRO 5 0 11 0 0.0 -1.1 >sigma 1 119 PRO 5 0 8 0 0.0 -1.1 >sigma 1 120 THR 4 0 8 0 0.0 -1.1 >sigma 1 121 GLU 5 0 9 0 0.0 -1.1 >sigma 1 122 PRO 5 0 9 0 0.0 -1.1 >sigma 1 123 SER 4 0 7 0 0.0 -1.1 >sigma 1 124 SER 4 0 7 0 0.0 -1.1 >sigma 1 125 GLU 5 0 9 0 0.0 -1.1 >sigma 1 126 VAL 5 0 10 0 0.0 -1.1 >sigma 1 127 PRO 5 0 9 0 0.0 -1.1 >sigma 1 128 GLU 5 0 9 0 0.0 -1.1 >sigma 1 129 GLN 7 0 10 0 0.0 -1.1 >sigma 1 130 PRO 5 0 9 0 0.0 -1.1 >sigma 1 131 PRO 5 0 8 0 0.0 -1.1 >sigma 1 132 ALA 3 0 7 0 0.0 -1.1 >sigma 1 133 GLN 7 0 8 0 0.0 -1.1 >sigma 1 134 ALA 3 0 8 0 0.0 -1.1 >sigma 1 135 LEU 7 0 10 0 0.0 -1.1 >sigma 1 136 PRO 5 0 11 0 0.0 -1.1 >sigma 1 137 GLY 3 0 7 0 0.0 -1.1 >sigma 1 138 SER 4 0 7 0 0.0 -1.1 >sigma 1 139 THR 4 0 8 0 0.0 -1.1 >sigma 1 140 PRO 5 0 7 0 0.0 -1.1 >sigma 1 141 LYS 7 0 8 0 0.0 -1.1 >sigma 1 142 ARG 7 2 10 1 10.0 -0.7 . 1 143 ALA 3 6 13 4 30.8 0.3 . 1 144 TYR 6 10 40 5 12.5 -0.5 . 1 145 TYR 6 29 67 18 26.9 0.2 . 1 146 ILE 6 14 57 5 8.8 -0.7 . 1 147 TYR 6 16 29 6 20.7 -0.1 . 1 148 SER 4 10 21 6 28.6 0.2 . 1 149 GLY 3 0 6 0 0.0 -1.1 >sigma 1 150 GLY 3 1 6 1 16.7 -0.3 . 1 151 GLU 5 6 19 3 15.8 -0.4 . 1 152 LYS 7 15 20 9 45.0 1.0 >sigma 1 153 ILE 6 17 35 8 22.9 -0.0 . 1 154 PRO 5 3 12 2 16.7 -0.3 . 1 155 LEU 7 16 47 4 8.5 -0.7 . 1 156 VAL 5 6 8 3 37.5 0.7 . 1 157 LEU 7 17 47 9 19.1 -0.2 . 1 158 SER 4 4 11 3 27.3 0.2 . 1 159 ARG 7 9 23 6 26.1 0.1 . 1 160 PRO 5 2 9 1 11.1 -0.6 . 1 161 LEU 7 11 40 7 17.5 -0.3 . 1 162 SER 4 4 9 1 11.1 -0.6 . 1 163 SER 4 5 8 2 25.0 0.1 . 1 164 ASN 6 1 4 1 25.0 0.1 . 2 1 SER 4 0 3 0 0.0 -1.1 >sigma 2 2 THR 4 0 7 0 0.0 -1.1 >sigma 2 3 ALA 3 0 7 0 0.0 -1.1 >sigma 2 4 SER 4 0 7 0 0.0 -1.1 >sigma 2 5 THR 4 0 8 0 0.0 -1.1 >sigma 2 6 VAL 5 9 22 3 13.6 -0.5 . 2 7 GLU 5 1 4 1 25.0 0.1 . 2 9 SER 4 4 10 0 0.0 -1.1 >sigma 2 10 THR 4 1 13 1 7.7 -0.8 . 2 11 VAL 5 12 51 10 19.6 -0.2 . 2 12 VAL 5 5 32 2 6.3 -0.8 . 2 13 HIS 6 0 8 0 0.0 -1.1 >sigma 2 14 SER 4 0 8 0 0.0 -1.1 >sigma 2 15 GLY 3 0 4 0 0.0 -1.1 >sigma stop_ save_
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