NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
412466 | 2baf | 6893 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2baf save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 166 _NOE_completeness_stats.Total_atom_count 2470 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 859 _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 7.7 _NOE_completeness_stats.Constraint_unexpanded_count 151 _NOE_completeness_stats.Constraint_count 183 _NOE_completeness_stats.Constraint_exp_unfiltered_count 768 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 29 _NOE_completeness_stats.Constraint_intraresidue_count 43 _NOE_completeness_stats.Constraint_surplus_count 4 _NOE_completeness_stats.Constraint_observed_count 107 _NOE_completeness_stats.Constraint_expected_count 767 _NOE_completeness_stats.Constraint_matched_count 59 _NOE_completeness_stats.Constraint_unmatched_count 48 _NOE_completeness_stats.Constraint_exp_nonobs_count 708 _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 71 649 48 7.4 -0.4 . medium-range 14 44 6 13.6 1.0 >sigma long-range 22 74 5 6.8 -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 0 0 0 0 0 0 0 0 0 0 . 0 . . shell 2.00 2.50 34 19 2 5 7 4 0 1 0 0 . 0 55.9 55.9 shell 2.50 3.00 167 7 0 1 1 1 2 1 1 0 . 0 4.2 12.9 shell 3.00 3.50 199 15 0 1 2 2 4 0 2 2 . 2 7.5 10.3 shell 3.50 4.00 367 18 0 0 1 2 8 2 2 1 . 2 4.9 7.7 shell 4.00 4.50 299 28 0 1 1 3 3 3 5 6 . 6 9.4 8.2 shell 4.50 5.00 713 6 0 0 0 0 1 2 0 0 . 3 0.8 5.2 shell 5.00 5.50 1265 4 0 1 0 0 1 1 1 0 . 0 0.3 3.2 shell 5.50 6.00 1272 1 0 0 0 0 0 0 0 1 . 0 0.1 2.3 shell 6.00 6.50 1243 2 0 0 0 0 0 0 0 0 . 2 0.2 1.8 shell 6.50 7.00 1395 2 0 0 0 2 0 0 0 0 . 0 0.1 1.5 shell 7.00 7.50 1543 3 1 0 0 0 0 0 0 0 . 2 0.2 1.2 shell 7.50 8.00 1496 0 0 0 0 0 0 0 0 0 . 0 0.0 1.1 shell 8.00 8.50 1489 0 0 0 0 0 0 0 0 0 . 0 0.0 0.9 shell 8.50 9.00 1444 0 0 0 0 0 0 0 0 0 . 0 0.0 0.8 sums . . 12926 105 3 9 12 14 19 10 11 10 . 17 . . 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 -0.4 . 1 2 GLY 3 0 7 0 0.0 -0.4 . 1 3 THR 4 0 7 0 0.0 -0.4 . 1 4 PHE 7 0 9 0 0.0 -0.4 . 1 5 ARG 7 0 10 0 0.0 -0.4 . 1 6 GLU 5 0 10 0 0.0 -0.4 . 1 7 GLU 5 0 10 0 0.0 -0.4 . 1 8 GLY 3 0 8 0 0.0 -0.4 . 1 9 SER 4 0 7 0 0.0 -0.4 . 1 10 VAL 5 0 9 0 0.0 -0.4 . 1 11 SER 4 0 9 0 0.0 -0.4 . 1 12 SER 4 0 8 0 0.0 -0.4 . 1 13 GLY 3 0 7 0 0.0 -0.4 . 1 14 THR 4 0 7 0 0.0 -0.4 . 1 15 LYS 7 0 9 0 0.0 -0.4 . 1 16 GLN 7 0 9 0 0.0 -0.4 . 1 17 GLU 5 0 8 0 0.0 -0.4 . 1 18 PHE 7 0 11 0 0.0 -0.4 . 1 19 HIS 6 0 9 0 0.0 -0.4 . 1 20 THR 4 0 8 0 0.0 -0.4 . 1 21 GLY 3 0 7 0 0.0 -0.4 . 1 22 LYS 7 0 8 0 0.0 -0.4 . 1 23 LEU 7 0 9 0 0.0 -0.4 . 1 24 VAL 5 0 9 0 0.0 -0.4 . 1 25 THR 4 0 9 0 0.0 -0.4 . 1 26 THR 4 0 8 0 0.0 -0.4 . 1 27 LYS 7 0 9 0 0.0 -0.4 . 1 28 GLY 3 0 8 0 0.0 -0.4 . 1 29 ASP 4 0 7 0 0.0 -0.4 . 1 30 LYS 7 0 9 0 0.0 -0.4 . 1 31 GLU 5 0 10 0 0.0 -0.4 . 1 32 LEU 7 0 8 0 0.0 -0.4 . 1 33 LEU 7 0 8 0 0.0 -0.4 . 1 34 ILE 6 0 8 0 0.0 -0.4 . 1 35 ASP 4 0 9 0 0.0 -0.4 . 1 36 ASN 6 0 8 0 0.0 -0.4 . 1 37 GLU 5 0 9 0 0.0 -0.4 . 1 38 LYS 7 0 10 0 0.0 -0.4 . 1 39 VAL 5 0 10 0 0.0 -0.4 . 1 40 THR 4 0 9 0 0.0 -0.4 . 1 41 SER 4 0 8 0 0.0 -0.4 . 1 42 GLY 3 0 7 0 0.0 -0.4 . 1 43 HIS 6 0 7 0 0.0 -0.4 . 1 44 THR 4 0 8 0 0.0 -0.4 . 1 45 THR 4 0 8 0 0.0 -0.4 . 1 46 THR 4 0 8 0 0.0 -0.4 . 1 47 THR 4 0 8 0 0.0 -0.4 . 1 48 ARG 7 1 8 1 12.5 0.5 . 1 49 ARG 7 5 15 3 20.0 1.1 >sigma 1 50 SER 4 0 7 0 0.0 -0.4 . 1 51 CYS 4 0 8 0 0.0 -0.4 . 1 52 SER 4 2 8 2 25.0 1.4 >sigma 1 53 LYS 7 7 14 3 21.4 1.2 >sigma 1 54 VAL 5 12 24 5 20.8 1.1 >sigma 1 55 ILE 6 10 12 5 41.7 2.7 >sigma 1 56 THR 4 12 15 4 26.7 1.6 >sigma 1 57 LYS 7 6 18 4 22.2 1.2 >sigma 1 58 THR 4 9 15 5 33.3 2.1 >sigma 1 59 VAL 5 9 19 6 31.6 1.9 >sigma 1 60 THR 4 9 14 5 35.7 2.2 >sigma 1 61 ASN 6 10 17 7 41.2 2.6 >sigma 1 62 ALA 3 7 8 6 75.0 5.1 >sigma 1 63 ASP 4 8 9 6 66.7 4.5 >sigma 1 64 GLY 3 8 7 5 71.4 4.9 >sigma 1 65 ARG 7 7 18 6 33.3 2.1 >sigma 1 66 THR 4 9 16 3 18.8 1.0 . 1 67 GLU 5 7 11 3 27.3 1.6 >sigma 1 68 THR 4 11 21 7 33.3 2.1 >sigma 1 69 THR 4 9 22 3 13.6 0.6 . 1 70 LYS 7 11 21 3 14.3 0.6 . 1 71 GLU 5 2 16 1 6.3 0.1 . 1 72 VAL 5 4 18 2 11.1 0.4 . 1 73 VAL 5 10 21 5 23.8 1.4 >sigma 1 74 LYS 7 6 9 2 22.2 1.2 >sigma 1 75 SER 4 4 11 1 9.1 0.3 . 1 76 GLU 5 4 8 3 37.5 2.4 >sigma 1 77 ASP 4 5 10 4 40.0 2.6 >sigma 1 78 GLY 3 3 13 3 23.1 1.3 >sigma 1 79 SER 4 1 9 0 0.0 -0.4 . 1 80 ASP 4 1 7 1 14.3 0.6 . 1 81 CYS 4 4 10 3 30.0 1.8 >sigma 1 82 GLY 3 0 7 0 0.0 -0.4 . 1 83 ASP 4 1 8 1 12.5 0.5 . 1 84 ALA 3 0 7 0 0.0 -0.4 . 1 85 ASP 4 0 7 0 0.0 -0.4 . 1 86 PHE 7 0 9 0 0.0 -0.4 . 1 87 ASP 4 0 9 0 0.0 -0.4 . 1 88 TRP 10 0 8 0 0.0 -0.4 . 1 89 HIS 6 0 8 0 0.0 -0.4 . 1 90 HIS 6 0 8 0 0.0 -0.4 . 1 91 THR 4 0 7 0 0.0 -0.4 . 1 92 PHE 7 0 8 0 0.0 -0.4 . 1 93 PRO 5 0 8 0 0.0 -0.4 . 1 94 SER 4 0 7 0 0.0 -0.4 . 1 95 ARG 7 0 9 0 0.0 -0.4 . 1 96 GLY 3 0 8 0 0.0 -0.4 . 1 97 ASN 6 0 7 0 0.0 -0.4 . 1 98 LEU 7 0 8 0 0.0 -0.4 . 1 99 ASP 4 0 8 0 0.0 -0.4 . 1 100 ASP 4 0 8 0 0.0 -0.4 . 1 101 PHE 7 0 10 0 0.0 -0.4 . 1 102 PHE 7 0 10 0 0.0 -0.4 . 1 103 HIS 6 0 7 0 0.0 -0.4 . 1 104 ARG 7 0 10 0 0.0 -0.4 . 1 105 ASP 4 0 9 0 0.0 -0.4 . 1 106 LYS 7 0 9 0 0.0 -0.4 . 1 107 ASP 4 0 9 0 0.0 -0.4 . 1 108 ASP 4 0 8 0 0.0 -0.4 . 1 109 PHE 7 0 8 0 0.0 -0.4 . 1 110 PHE 7 0 9 0 0.0 -0.4 . 1 111 THR 4 0 7 0 0.0 -0.4 . 1 112 ARG 7 0 9 0 0.0 -0.4 . 1 113 SER 4 0 9 0 0.0 -0.4 . 1 114 SER 4 0 8 0 0.0 -0.4 . 1 115 HIS 6 0 8 0 0.0 -0.4 . 1 116 GLU 5 0 9 0 0.0 -0.4 . 1 117 PHE 7 0 10 0 0.0 -0.4 . 1 118 ASP 4 0 9 0 0.0 -0.4 . 1 119 GLY 3 0 7 0 0.0 -0.4 . 1 120 ARG 7 0 8 0 0.0 -0.4 . 1 121 THR 4 0 9 0 0.0 -0.4 . 1 122 GLY 3 0 7 0 0.0 -0.4 . 1 123 LEU 7 0 6 0 0.0 -0.4 . 1 124 ALA 3 0 6 0 0.0 -0.4 . 1 125 PRO 5 0 6 0 0.0 -0.4 . 1 126 GLU 5 0 8 0 0.0 -0.4 . 1 127 PHE 7 0 9 0 0.0 -0.4 . 1 128 ALA 3 0 8 0 0.0 -0.4 . 1 129 ALA 3 0 7 0 0.0 -0.4 . 1 130 LEU 7 0 7 0 0.0 -0.4 . 1 131 GLY 3 0 7 0 0.0 -0.4 . 1 132 GLU 5 0 8 0 0.0 -0.4 . 1 133 SER 4 0 9 0 0.0 -0.4 . 1 134 GLY 3 0 7 0 0.0 -0.4 . 1 135 SER 4 0 7 0 0.0 -0.4 . 1 136 SER 4 0 8 0 0.0 -0.4 . 1 137 SER 4 0 8 0 0.0 -0.4 . 1 138 SER 4 0 8 0 0.0 -0.4 . 1 139 LYS 7 0 9 0 0.0 -0.4 . 1 140 THR 4 0 9 0 0.0 -0.4 . 1 141 SER 4 0 8 0 0.0 -0.4 . 1 142 THR 4 0 8 0 0.0 -0.4 . 1 143 HIS 6 0 8 0 0.0 -0.4 . 1 144 SER 4 0 7 0 0.0 -0.4 . 1 145 LYS 7 0 8 0 0.0 -0.4 . 1 146 GLN 7 0 10 0 0.0 -0.4 . 1 147 PHE 7 0 10 0 0.0 -0.4 . 1 148 VAL 5 0 10 0 0.0 -0.4 . 1 149 SER 4 0 9 0 0.0 -0.4 . 1 150 SER 4 0 7 0 0.0 -0.4 . 1 151 SER 4 0 7 0 0.0 -0.4 . 1 152 THR 4 0 8 0 0.0 -0.4 . 1 153 THR 4 0 8 0 0.0 -0.4 . 1 154 VAL 5 0 9 0 0.0 -0.4 . 1 155 ASN 6 0 8 0 0.0 -0.4 . 1 156 ARG 7 0 8 0 0.0 -0.4 . 1 157 GLY 3 0 8 0 0.0 -0.4 . 1 158 GLY 3 0 6 0 0.0 -0.4 . 1 159 SER 4 0 7 0 0.0 -0.4 . 1 160 ALA 3 0 7 0 0.0 -0.4 . 1 161 ILE 6 0 8 0 0.0 -0.4 . 1 162 GLU 5 0 10 0 0.0 -0.4 . 1 163 SER 4 0 8 0 0.0 -0.4 . 1 164 LYS 7 0 8 0 0.0 -0.4 . 1 165 HIS 6 0 9 0 0.0 -0.4 . 1 166 PHE 7 0 4 0 0.0 -0.4 . stop_ save_
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