NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
482641 | 1rfl | 5861 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1rfl save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 172 _NOE_completeness_stats.Total_atom_count 2675 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 920 _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 12.2 _NOE_completeness_stats.Constraint_unexpanded_count 294 _NOE_completeness_stats.Constraint_count 294 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1377 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 0 _NOE_completeness_stats.Constraint_surplus_count 0 _NOE_completeness_stats.Constraint_observed_count 294 _NOE_completeness_stats.Constraint_expected_count 1377 _NOE_completeness_stats.Constraint_matched_count 168 _NOE_completeness_stats.Constraint_unmatched_count 126 _NOE_completeness_stats.Constraint_exp_nonobs_count 1209 _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 152 678 116 17.1 0.6 . medium-range 116 216 35 16.2 0.5 . long-range 26 483 17 3.5 -1.0 >sigma 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 4 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0 shell 2.00 2.50 94 28 0 0 0 0 0 0 28 0 . 0 29.8 28.6 shell 2.50 3.00 213 44 0 0 0 0 0 0 44 0 . 0 20.7 23.2 shell 3.00 3.50 387 40 0 0 0 0 0 0 40 0 . 0 10.3 16.0 shell 3.50 4.00 679 56 0 0 0 0 0 0 56 0 . 0 8.2 12.2 shell 4.00 4.50 1203 87 0 0 0 0 0 0 87 0 . 0 7.2 9.9 shell 4.50 5.00 1782 29 0 0 0 0 0 0 29 0 . 0 1.6 6.5 shell 5.00 5.50 2443 10 0 0 0 0 0 0 10 0 . 0 0.4 4.3 shell 5.50 6.00 2734 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1 shell 6.00 6.50 3055 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3 shell 6.50 7.00 3292 0 0 0 0 0 0 0 0 0 . 0 0.0 1.9 shell 7.00 7.50 3498 0 0 0 0 0 0 0 0 0 . 0 0.0 1.5 shell 7.50 8.00 4018 0 0 0 0 0 0 0 0 0 . 0 0.0 1.3 shell 8.00 8.50 4193 0 0 0 0 0 0 0 0 0 . 0 0.0 1.1 shell 8.50 9.00 4701 0 0 0 0 0 0 0 0 0 . 0 0.0 0.9 sums . . 32296 294 0 0 0 0 0 0 294 0 . 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 1 GLY 3 0 2 0 0.0 -1.4 >sigma 1 2 SER 4 0 6 0 0.0 -1.4 >sigma 1 3 LEU 7 1 8 1 12.5 -0.1 . 1 4 LEU 7 2 9 1 11.1 -0.3 . 1 5 ARG 7 2 9 1 11.1 -0.3 . 1 6 GLU 5 2 11 2 18.2 0.5 . 1 7 GLY 3 0 9 0 0.0 -1.4 >sigma 1 8 MET 6 1 23 0 0.0 -1.4 >sigma 1 9 LYS 7 2 26 0 0.0 -1.4 >sigma 1 10 VAL 5 5 26 3 11.5 -0.2 . 1 11 VAL 5 5 30 2 6.7 -0.7 . 1 12 ILE 6 4 27 3 11.1 -0.3 . 1 13 ALA 3 4 14 3 21.4 0.8 . 1 14 GLY 3 1 9 0 0.0 -1.4 >sigma 1 15 ARG 7 1 19 0 0.0 -1.4 >sigma 1 16 PRO 5 1 14 1 7.1 -0.7 . 1 17 ASN 6 2 6 1 16.7 0.3 . 1 18 ALA 3 1 20 1 5.0 -0.9 . 1 19 GLY 3 3 11 2 18.2 0.5 . 1 20 LYS 7 8 18 5 27.8 1.4 >sigma 1 21 SER 4 9 16 4 25.0 1.2 >sigma 1 22 SER 4 8 18 5 27.8 1.4 >sigma 1 23 LEU 7 6 35 4 11.4 -0.2 . 1 24 LEU 7 6 35 2 5.7 -0.8 . 1 25 ASN 6 7 20 4 20.0 0.7 . 1 26 ALA 3 9 14 5 35.7 2.2 >sigma 1 27 LEU 7 4 24 2 8.3 -0.5 . 1 28 ALA 3 4 15 2 13.3 -0.0 . 1 29 GLY 3 5 6 2 33.3 2.0 >sigma 1 30 ARG 7 3 10 0 0.0 -1.4 >sigma 1 31 GLU 5 2 8 1 12.5 -0.1 . 1 32 ALA 3 2 8 1 12.5 -0.1 . 1 33 ALA 3 0 10 0 0.0 -1.4 >sigma 1 34 ILE 6 0 7 0 0.0 -1.4 >sigma 1 35 VAL 5 1 12 1 8.3 -0.5 . 1 36 THR 4 3 9 2 22.2 0.9 . 1 37 ASP 4 2 5 1 20.0 0.7 . 1 38 ILE 6 1 10 0 0.0 -1.4 >sigma 1 39 ALA 3 1 9 1 11.1 -0.3 . 1 40 GLY 3 2 8 1 12.5 -0.1 . 1 41 THR 4 2 6 1 16.7 0.3 . 1 42 THR 4 5 18 2 11.1 -0.3 . 1 43 ARG 7 2 17 2 11.8 -0.2 . 1 44 ASP 4 6 26 4 15.4 0.2 . 1 45 VAL 5 7 21 3 14.3 0.1 . 1 46 LEU 7 6 39 5 12.8 -0.1 . 1 47 ARG 7 7 12 5 41.7 2.9 >sigma 1 48 GLU 5 4 22 3 13.6 0.0 . 1 49 HIS 6 2 10 1 10.0 -0.4 . 1 50 ILE 6 3 30 1 3.3 -1.0 >sigma 1 51 HIS 6 2 8 1 12.5 -0.1 . 1 52 ILE 6 0 12 0 0.0 -1.4 >sigma 1 53 ASP 4 0 9 0 0.0 -1.4 >sigma 1 54 GLY 3 0 8 0 0.0 -1.4 >sigma 1 55 MET 6 0 10 0 0.0 -1.4 >sigma 1 56 PRO 5 2 11 1 9.1 -0.5 . 1 57 LEU 7 3 6 3 50.0 3.7 >sigma 1 58 HIS 6 4 7 3 42.9 3.0 >sigma 1 59 ILE 6 3 9 2 22.2 0.9 . 1 60 ILE 6 4 35 3 8.6 -0.5 . 1 61 ASP 4 4 20 2 10.0 -0.4 . 1 62 THR 4 3 32 2 6.3 -0.7 . 1 63 ALA 3 2 24 1 4.2 -1.0 . 1 64 GLY 3 1 9 1 11.1 -0.3 . 1 65 LEU 7 2 19 2 10.5 -0.3 . 1 66 ARG 7 2 14 2 14.3 0.1 . 1 67 GLU 5 6 14 4 28.6 1.5 >sigma 1 68 ALA 3 5 30 4 13.3 -0.0 . 1 69 SER 4 3 24 2 8.3 -0.5 . 1 70 ASP 4 7 15 4 26.7 1.3 >sigma 1 71 GLU 5 5 23 2 8.7 -0.5 . 1 72 VAL 5 9 46 6 13.0 -0.1 . 1 73 GLU 5 6 20 4 20.0 0.7 . 1 74 ARG 7 6 14 1 7.1 -0.7 . 1 75 ILE 6 3 15 2 13.3 -0.0 . 1 76 GLY 3 4 12 3 25.0 1.2 >sigma 1 77 ILE 6 2 8 2 25.0 1.2 >sigma 1 78 GLU 5 4 10 3 30.0 1.7 >sigma 1 79 ARG 7 4 9 2 22.2 0.9 . 1 80 ALA 3 3 10 1 10.0 -0.4 . 1 81 TRP 10 1 7 1 14.3 0.1 . 1 82 GLN 7 3 9 2 22.2 0.9 . 1 83 GLU 5 1 10 1 10.0 -0.4 . 1 84 ILE 6 1 23 1 4.3 -0.9 . 1 85 GLU 5 2 9 2 22.2 0.9 . 1 86 GLN 7 3 9 2 22.2 0.9 . 1 87 ALA 3 4 16 2 12.5 -0.1 . 1 88 ASP 4 3 12 3 25.0 1.2 >sigma 1 89 ARG 7 5 35 2 5.7 -0.8 . 1 90 VAL 5 7 35 3 8.6 -0.5 . 1 91 LEU 7 7 30 4 13.3 -0.0 . 1 92 PHE 7 4 24 2 8.3 -0.5 . 1 93 MET 6 3 23 1 4.3 -0.9 . 1 94 VAL 5 4 19 2 10.5 -0.3 . 1 95 ASP 4 4 14 2 14.3 0.1 . 1 96 GLY 3 1 9 1 11.1 -0.3 . 1 97 THR 4 2 6 2 33.3 2.0 >sigma 1 98 THR 4 5 8 3 37.5 2.4 >sigma 1 99 THR 4 3 5 1 20.0 0.7 . 1 100 ASP 4 4 15 1 6.7 -0.7 . 1 101 ALA 3 4 12 3 25.0 1.2 >sigma 1 102 VAL 5 7 27 4 14.8 0.1 . 1 103 ASP 4 5 20 4 20.0 0.7 . 1 104 PRO 5 3 24 3 12.5 -0.1 . 1 105 ALA 3 7 15 4 26.7 1.3 >sigma 1 106 GLU 5 4 17 3 17.6 0.4 . 1 107 ILE 6 5 29 2 6.9 -0.7 . 1 108 TRP 10 3 14 0 0.0 -1.4 >sigma 1 109 PRO 5 2 13 0 0.0 -1.4 >sigma 1 110 GLU 5 5 17 2 11.8 -0.2 . 1 111 PHE 7 3 18 1 5.6 -0.8 . 1 112 ILE 6 4 10 2 20.0 0.7 . 1 113 ALA 3 3 10 2 20.0 0.7 . 1 114 ARG 7 2 5 1 20.0 0.7 . 1 115 LEU 7 0 27 0 0.0 -1.4 >sigma 1 116 PRO 5 1 24 1 4.2 -1.0 . 1 117 ALA 3 4 23 3 13.0 -0.1 . 1 118 LYS 7 7 31 3 9.7 -0.4 . 1 119 LEU 7 5 25 3 12.0 -0.2 . 1 120 PRO 5 1 30 1 3.3 -1.0 >sigma 1 121 ILE 6 6 32 2 6.3 -0.7 . 1 122 THR 4 4 18 2 11.1 -0.3 . 1 123 VAL 5 2 17 2 11.8 -0.2 . 1 124 VAL 5 3 13 2 15.4 0.2 . 1 125 ARG 7 1 9 1 11.1 -0.3 . 1 126 ASN 6 1 10 1 10.0 -0.4 . 1 127 LYS 7 2 9 1 11.1 -0.3 . 1 128 ALA 3 1 9 0 0.0 -1.4 >sigma 1 129 ASP 4 3 8 1 12.5 -0.1 . 1 130 ILE 6 3 18 1 5.6 -0.8 . 1 131 THR 4 6 14 4 28.6 1.5 >sigma 1 132 GLY 3 6 8 3 37.5 2.4 >sigma 1 133 GLU 5 4 7 2 28.6 1.5 >sigma 1 134 THR 4 5 16 2 12.5 -0.1 . 1 135 LEU 7 4 10 2 20.0 0.7 . 1 136 GLY 3 5 7 2 28.6 1.5 >sigma 1 137 MET 6 5 7 1 14.3 0.1 . 1 138 SER 4 0 7 0 0.0 -1.4 >sigma 1 139 GLU 5 1 9 0 0.0 -1.4 >sigma 1 140 VAL 5 0 21 0 0.0 -1.4 >sigma 1 141 ASN 6 0 5 0 0.0 -1.4 >sigma 1 142 GLY 3 1 9 0 0.0 -1.4 >sigma 1 143 HIS 6 5 19 3 15.8 0.2 . 1 144 ALA 3 4 18 4 22.2 0.9 . 1 145 LEU 7 2 25 2 8.0 -0.6 . 1 146 ILE 6 5 22 3 13.6 0.0 . 1 147 ARG 7 4 29 2 6.9 -0.7 . 1 148 LEU 7 4 31 2 6.5 -0.7 . 1 149 SER 4 2 17 1 5.9 -0.8 . 1 150 ALA 3 2 18 1 5.6 -0.8 . 1 151 ARG 7 2 10 2 20.0 0.7 . 1 152 THR 4 2 8 2 25.0 1.2 >sigma 1 153 GLY 3 2 11 2 18.2 0.5 . 1 154 GLU 5 4 15 2 13.3 -0.0 . 1 155 GLY 3 2 18 2 11.1 -0.3 . 1 156 VAL 5 5 26 3 11.5 -0.2 . 1 157 ASP 4 4 15 3 20.0 0.7 . 1 158 VAL 5 8 25 4 16.0 0.2 . 1 159 LEU 7 5 37 3 8.1 -0.6 . 1 160 ARG 7 5 23 3 13.0 -0.1 . 1 161 ASN 6 9 16 4 25.0 1.2 >sigma 1 162 HIS 6 7 14 4 28.6 1.5 >sigma 1 163 LEU 7 8 29 6 20.7 0.7 . 1 164 LYS 7 7 14 3 21.4 0.8 . 1 165 GLN 7 3 12 2 16.7 0.3 . 1 166 SER 4 6 15 3 20.0 0.7 . 1 167 MET 6 3 19 2 10.5 -0.3 . 1 168 GLY 3 1 9 0 0.0 -1.4 >sigma 1 169 ILE 6 2 8 1 12.5 -0.1 . 1 170 HIS 6 4 7 2 28.6 1.5 >sigma 1 171 ARG 7 1 7 1 14.3 0.1 . 1 172 ASP 4 2 5 1 20.0 0.7 . stop_ save_
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