NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
564715 | 2lw8 | 18613 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lw8 save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 183 _NOE_completeness_stats.Total_atom_count 2690 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 795 _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 35.0 _NOE_completeness_stats.Constraint_unexpanded_count 976 _NOE_completeness_stats.Constraint_count 976 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1151 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 75 _NOE_completeness_stats.Constraint_intraresidue_count 180 _NOE_completeness_stats.Constraint_surplus_count 1 _NOE_completeness_stats.Constraint_observed_count 720 _NOE_completeness_stats.Constraint_expected_count 1150 _NOE_completeness_stats.Constraint_matched_count 402 _NOE_completeness_stats.Constraint_unmatched_count 318 _NOE_completeness_stats.Constraint_exp_nonobs_count 748 _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 350 518 242 46.7 1.0 >sigma medium-range 67 128 33 25.8 -0.5 . long-range 303 504 127 25.2 -0.5 . 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 3 2 0 0 1 0 0 0 0 1 . 0 66.7 66.7 shell 2.00 2.50 159 110 0 0 90 0 9 0 2 9 . 0 69.2 69.1 shell 2.50 3.00 208 94 0 0 34 0 32 0 9 19 . 0 45.2 55.7 shell 3.00 3.50 276 69 0 0 8 0 37 0 6 18 . 0 25.0 42.6 shell 3.50 4.00 504 127 0 0 0 0 80 0 16 31 . 0 25.2 35.0 shell 4.00 4.50 958 120 0 0 0 0 14 1 13 92 . 0 12.5 24.8 shell 4.50 5.00 1283 108 0 0 0 0 1 0 25 80 . 2 8.4 18.6 shell 5.00 5.50 1488 70 0 0 0 0 0 0 2 67 . 1 4.7 14.3 shell 5.50 6.00 1700 19 0 0 0 0 0 0 0 16 . 3 1.1 10.9 shell 6.00 6.50 2083 1 0 0 0 0 0 0 0 1 . 0 0.0 8.3 shell 6.50 7.00 2261 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6 shell 7.00 7.50 2570 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 shell 7.50 8.00 2726 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 shell 8.00 8.50 3114 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7 shell 8.50 9.00 3367 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2 sums . . 22700 720 0 0 133 0 173 1 73 334 . 6 . . 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 -1.5 >sigma 1 2 SER 4 0 5 0 0.0 -1.5 >sigma 1 3 ASN 6 0 6 0 0.0 -1.5 >sigma 1 4 GLU 5 0 5 0 0.0 -1.5 >sigma 1 5 VAL 5 0 7 0 0.0 -1.5 >sigma 1 6 THR 4 1 11 1 9.1 -1.1 >sigma 1 7 LEU 7 9 24 6 25.0 -0.4 . 1 8 LEU 7 14 15 8 53.3 0.8 . 1 9 ASP 4 15 13 7 53.8 0.8 . 1 10 SER 4 12 19 8 42.1 0.3 . 1 11 ARG 7 10 13 7 53.8 0.8 . 1 12 SER 4 8 11 6 54.5 0.8 . 1 13 VAL 5 11 23 9 39.1 0.2 . 1 14 GLN 7 4 10 4 40.0 0.2 . 1 15 GLY 3 4 8 3 37.5 0.1 . 1 16 GLU 5 6 6 4 66.7 1.4 >sigma 1 17 LEU 7 9 14 4 28.6 -0.3 . 1 18 GLY 3 6 8 5 62.5 1.2 >sigma 1 19 TRP 10 5 6 3 50.0 0.6 . 1 20 ILE 6 1 8 0 0.0 -1.5 >sigma 1 21 ALA 3 4 16 2 12.5 -0.9 . 1 22 SER 4 3 5 2 40.0 0.2 . 1 23 PRO 5 2 3 1 33.3 -0.1 . 1 24 LEU 7 4 5 3 60.0 1.1 >sigma 1 25 GLU 5 8 7 4 57.1 1.0 . 1 26 GLY 3 5 5 3 60.0 1.1 >sigma 1 27 GLY 3 7 12 6 50.0 0.6 . 1 28 TRP 10 10 17 4 23.5 -0.5 . 1 29 GLU 5 15 8 5 62.5 1.2 >sigma 1 30 GLU 5 11 8 4 50.0 0.6 . 1 31 VAL 5 11 17 7 41.2 0.3 . 1 32 SER 4 6 10 4 40.0 0.2 . 1 33 ILE 6 13 22 8 36.4 0.1 . 1 34 MET 6 11 12 6 50.0 0.6 . 1 35 ASP 4 10 12 6 50.0 0.6 . 1 36 GLU 5 6 5 5 100.0 2.8 >sigma 1 37 LYS 7 7 7 6 85.7 2.2 >sigma 1 38 ASN 6 4 8 4 50.0 0.6 . 1 39 THR 4 2 5 2 40.0 0.2 . 1 40 PRO 5 3 6 1 16.7 -0.8 . 1 41 ILE 6 12 18 7 38.9 0.2 . 1 42 ARG 7 11 9 7 77.8 1.8 >sigma 1 43 THR 4 15 18 7 38.9 0.2 . 1 44 TYR 6 12 19 7 36.8 0.1 . 1 45 GLN 7 24 21 14 66.7 1.4 >sigma 1 46 VAL 5 27 28 13 46.4 0.5 . 1 47 CYS 4 14 9 6 66.7 1.4 >sigma 1 48 ASN 6 7 7 4 57.1 1.0 . 1 49 VAL 5 11 22 4 18.2 -0.7 . 1 50 MET 6 0 7 0 0.0 -1.5 >sigma 1 51 GLU 5 0 4 0 0.0 -1.5 >sigma 1 52 PRO 5 2 2 1 50.0 0.6 . 1 53 SER 4 2 4 2 50.0 0.6 . 1 54 GLN 7 9 7 4 57.1 1.0 . 1 55 ASN 6 8 5 4 80.0 1.9 >sigma 1 56 ASN 6 10 13 5 38.5 0.2 . 1 57 TRP 10 6 7 2 28.6 -0.3 . 1 58 LEU 7 9 18 4 22.2 -0.5 . 1 59 ARG 7 4 11 1 9.1 -1.1 >sigma 1 60 THR 4 1 10 0 0.0 -1.5 >sigma 1 61 ASP 4 0 8 0 0.0 -1.5 >sigma 1 62 TRP 10 0 5 0 0.0 -1.5 >sigma 1 63 ILE 6 0 8 0 0.0 -1.5 >sigma 1 64 THR 4 4 9 2 22.2 -0.5 . 1 65 ARG 7 2 7 2 28.6 -0.3 . 1 66 GLU 5 1 4 1 25.0 -0.4 . 1 67 GLY 3 1 5 1 20.0 -0.6 . 1 68 ALA 3 0 11 0 0.0 -1.5 >sigma 1 69 GLN 7 0 6 0 0.0 -1.5 >sigma 1 70 ARG 7 2 11 2 18.2 -0.7 . 1 71 VAL 5 17 32 10 31.3 -0.2 . 1 72 TYR 6 18 25 7 28.0 -0.3 . 1 73 ILE 6 28 35 11 31.4 -0.1 . 1 74 GLU 5 18 10 6 60.0 1.1 >sigma 1 75 ILE 6 21 31 10 32.3 -0.1 . 1 76 LYS 7 17 24 11 45.8 0.5 . 1 77 PHE 7 18 38 10 26.3 -0.4 . 1 78 THR 4 19 28 8 28.6 -0.3 . 1 79 LEU 7 16 41 10 24.4 -0.4 . 1 80 ARG 7 11 9 6 66.7 1.4 >sigma 1 81 ASP 4 6 8 4 50.0 0.6 . 1 82 CYS 4 8 14 6 42.9 0.3 . 1 83 ASN 6 12 11 9 81.8 2.0 >sigma 1 84 SER 4 9 10 6 60.0 1.1 >sigma 1 85 LEU 7 11 17 6 35.3 0.0 . 1 86 PRO 5 3 1 1 100.0 2.8 >sigma 1 87 GLY 3 6 5 4 80.0 1.9 >sigma 1 88 VAL 5 11 24 8 33.3 -0.1 . 1 89 MET 6 10 12 7 58.3 1.0 >sigma 1 90 GLY 3 6 12 6 50.0 0.6 . 1 91 THR 4 11 18 7 38.9 0.2 . 1 92 CYS 4 10 17 5 29.4 -0.2 . 1 93 LYS 7 11 8 6 75.0 1.7 >sigma 1 94 GLU 5 7 10 5 50.0 0.6 . 1 95 THR 4 12 16 7 43.8 0.4 . 1 96 PHE 7 13 26 7 26.9 -0.3 . 1 97 ASN 6 15 12 8 66.7 1.4 >sigma 1 98 LEU 7 14 30 8 26.7 -0.3 . 1 99 TYR 6 18 25 10 40.0 0.2 . 1 100 TYR 6 12 16 7 43.8 0.4 . 1 101 TYR 6 3 9 3 33.3 -0.1 . 1 102 GLU 5 4 8 2 25.0 -0.4 . 1 103 SER 4 3 4 2 50.0 0.6 . 1 104 ASP 4 4 5 3 60.0 1.1 >sigma 1 105 ASN 6 2 5 2 40.0 0.2 . 1 106 ASP 4 0 7 0 0.0 -1.5 >sigma 1 107 LYS 7 0 6 0 0.0 -1.5 >sigma 1 108 GLU 5 0 6 0 0.0 -1.5 >sigma 1 109 ARG 7 0 6 0 0.0 -1.5 >sigma 1 110 PHE 7 3 10 3 30.0 -0.2 . 1 111 ILE 6 7 9 6 66.7 1.4 >sigma 1 112 ARG 7 10 11 7 63.6 1.2 >sigma 1 113 GLU 5 4 11 3 27.3 -0.3 . 1 114 ASN 6 2 9 1 11.1 -1.0 >sigma 1 115 GLN 7 0 7 0 0.0 -1.5 >sigma 1 116 PHE 7 2 9 2 22.2 -0.5 . 1 117 VAL 5 13 10 5 50.0 0.6 . 1 118 LYS 7 9 10 5 50.0 0.6 . 1 119 ILE 6 9 24 5 20.8 -0.6 . 1 120 ASP 4 10 10 7 70.0 1.5 >sigma 1 121 THR 4 12 13 7 53.8 0.8 . 1 122 ILE 6 21 27 7 25.9 -0.4 . 1 123 ALA 3 7 15 3 20.0 -0.6 . 1 124 ALA 3 7 20 4 20.0 -0.6 . 1 125 ASP 4 5 11 4 36.4 0.1 . 1 126 GLU 5 2 6 2 33.3 -0.1 . 1 127 SER 4 5 10 4 40.0 0.2 . 1 128 PHE 7 3 7 2 28.6 -0.3 . 1 129 THR 4 9 11 5 45.5 0.5 . 1 130 GLN 7 5 6 3 50.0 0.6 . 1 131 VAL 5 5 14 2 14.3 -0.9 . 1 132 ASP 4 6 4 3 75.0 1.7 >sigma 1 133 ILE 6 11 14 6 42.9 0.3 . 1 134 GLY 3 6 7 4 57.1 1.0 . 1 135 ASP 4 6 11 5 45.5 0.5 . 1 136 ARG 7 0 7 0 0.0 -1.5 >sigma 1 137 ILE 6 0 19 0 0.0 -1.5 >sigma 1 138 MET 6 0 8 0 0.0 -1.5 >sigma 1 139 LYS 7 1 9 1 11.1 -1.0 >sigma 1 140 LEU 7 10 23 6 26.1 -0.4 . 1 141 ASN 6 11 27 7 25.9 -0.4 . 1 142 THR 4 13 13 6 46.2 0.5 . 1 143 GLU 5 12 14 6 42.9 0.3 . 1 144 ILE 6 11 13 5 38.5 0.2 . 1 145 ARG 7 13 18 5 27.8 -0.3 . 1 146 ASP 4 14 12 6 50.0 0.6 . 1 147 VAL 5 17 19 11 57.9 1.0 . 1 148 GLY 3 5 8 3 37.5 0.1 . 1 149 PRO 5 0 2 0 0.0 -1.5 >sigma 1 150 LEU 7 2 15 0 0.0 -1.5 >sigma 1 151 SER 4 0 8 0 0.0 -1.5 >sigma 1 152 LYS 7 0 9 0 0.0 -1.5 >sigma 1 153 LYS 7 1 9 1 11.1 -1.0 >sigma 1 154 GLY 3 3 7 2 28.6 -0.3 . 1 155 PHE 7 2 11 1 9.1 -1.1 >sigma 1 156 TYR 6 2 10 2 20.0 -0.6 . 1 157 LEU 7 11 18 5 27.8 -0.3 . 1 158 ALA 3 9 19 6 31.6 -0.1 . 1 159 PHE 7 9 18 6 33.3 -0.1 . 1 160 GLN 7 10 9 6 66.7 1.4 >sigma 1 161 ASP 4 8 14 4 28.6 -0.3 . 1 162 VAL 5 9 9 4 44.4 0.4 . 1 163 GLY 3 8 9 4 44.4 0.4 . 1 164 ALA 3 16 18 10 55.6 0.9 . 1 165 CYS 4 19 12 9 75.0 1.7 >sigma 1 166 ILE 6 35 37 18 48.6 0.6 . 1 167 ALA 3 22 24 13 54.2 0.8 . 1 168 LEU 7 25 18 7 38.9 0.2 . 1 169 VAL 5 17 35 10 28.6 -0.3 . 1 170 SER 4 16 13 7 53.8 0.8 . 1 171 VAL 5 11 20 6 30.0 -0.2 . 1 172 ARG 7 15 11 8 72.7 1.6 >sigma 1 173 VAL 5 20 35 14 40.0 0.2 . 1 174 PHE 7 18 22 9 40.9 0.3 . 1 175 TYR 6 7 19 3 15.8 -0.8 . 1 176 LYS 7 3 10 2 20.0 -0.6 . 1 177 LYS 7 1 6 0 0.0 -1.5 >sigma 1 178 ALA 3 0 6 0 0.0 -1.5 >sigma 1 179 PRO 5 0 2 0 0.0 -1.5 >sigma 1 180 LEU 7 0 5 0 0.0 -1.5 >sigma 1 181 THR 4 0 6 0 0.0 -1.5 >sigma 1 182 VAL 5 0 7 0 0.0 -1.5 >sigma 1 183 ARG 7 0 3 0 0.0 -1.5 >sigma stop_ save_
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