NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
586459 | 2mjl | 19731 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mjl save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 10 _NOE_completeness_stats.Residue_count 197 _NOE_completeness_stats.Total_atom_count 3088 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1088 _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 31.6 _NOE_completeness_stats.Constraint_unexpanded_count 2365 _NOE_completeness_stats.Constraint_count 2365 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2725 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 102 _NOE_completeness_stats.Constraint_intraresidue_count 83 _NOE_completeness_stats.Constraint_surplus_count 242 _NOE_completeness_stats.Constraint_observed_count 1938 _NOE_completeness_stats.Constraint_expected_count 2617 _NOE_completeness_stats.Constraint_matched_count 828 _NOE_completeness_stats.Constraint_unmatched_count 1110 _NOE_completeness_stats.Constraint_exp_nonobs_count 1789 _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 628 863 407 47.2 0.9 . medium-range 560 543 183 33.7 0.0 . long-range 750 1211 238 19.7 -0.9 . 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 32 15 0 0 0 0 0 0 1 5 . 9 46.9 46.9 shell 2.00 2.50 203 104 0 0 0 0 0 0 6 50 . 48 51.2 50.6 shell 2.50 3.00 478 223 0 0 0 0 0 0 11 55 . 157 46.7 48.0 shell 3.00 3.50 679 205 0 0 0 0 0 0 2 27 . 176 30.2 39.3 shell 3.50 4.00 1225 281 0 0 0 0 0 0 1 20 . 260 22.9 31.6 shell 4.00 4.50 2072 430 0 0 0 0 0 0 1 9 . 420 20.8 26.8 shell 4.50 5.00 2734 269 0 0 0 0 0 0 1 3 . 265 9.8 20.6 shell 5.00 5.50 3387 161 0 0 0 0 0 0 0 1 . 160 4.8 15.6 shell 5.50 6.00 4032 120 0 0 0 0 0 0 0 0 . 120 3.0 12.2 shell 6.00 6.50 4336 92 0 0 0 0 0 0 0 0 . 92 2.1 9.9 shell 6.50 7.00 4809 34 0 0 0 0 0 0 0 0 . 34 0.7 8.1 shell 7.00 7.50 5366 4 0 0 0 0 0 0 0 0 . 4 0.1 6.6 shell 7.50 8.00 5810 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5 shell 8.00 8.50 6342 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7 shell 8.50 9.00 7013 0 0 0 0 0 0 0 0 0 . 0 0.0 4.0 sums . . 48518 1938 0 0 0 0 0 0 23 170 . 1,745 . . 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 6 13 4 30.8 -0.2 . 1 2 VAL 5 24 22 8 36.4 0.1 . 1 3 SER 4 18 9 8 88.9 2.9 >sigma 1 4 GLN 7 4 12 4 33.3 -0.0 . 1 5 PRO 5 0 13 0 0.0 -1.8 >sigma 1 6 ILE 6 14 28 7 25.0 -0.5 . 1 7 LYS 7 22 37 11 29.7 -0.2 . 1 8 LEU 7 42 54 13 24.1 -0.5 . 1 9 LEU 7 21 50 7 14.0 -1.0 >sigma 1 10 VAL 5 30 48 16 33.3 -0.0 . 1 11 GLY 3 23 27 9 33.3 -0.0 . 1 12 LEU 7 19 55 3 5.5 -1.5 >sigma 1 13 ALA 3 11 24 6 25.0 -0.5 . 1 14 ASN 6 17 25 3 12.0 -1.1 >sigma 1 15 PRO 5 7 18 1 5.6 -1.5 >sigma 1 16 GLY 3 0 12 0 0.0 -1.8 >sigma 1 17 PRO 5 3 14 1 7.1 -1.4 >sigma 1 18 GLU 5 8 21 5 23.8 -0.5 . 1 19 TYR 6 16 33 5 15.2 -1.0 . 1 20 ALA 3 13 22 5 22.7 -0.6 . 1 21 LYS 7 17 22 5 22.7 -0.6 . 1 22 THR 4 33 34 10 29.4 -0.2 . 1 23 ARG 7 11 40 4 10.0 -1.2 >sigma 1 24 HIS 6 17 18 5 27.8 -0.3 . 1 25 ASN 6 20 24 6 25.0 -0.5 . 1 26 ALA 3 32 33 17 51.5 0.9 . 1 27 GLY 3 33 25 9 36.0 0.1 . 1 28 ALA 3 26 28 12 42.9 0.5 . 1 29 TRP 10 22 29 10 34.5 0.0 . 1 30 VAL 5 46 43 20 46.5 0.7 . 1 31 VAL 5 29 47 13 27.7 -0.3 . 1 32 GLU 5 32 16 11 68.8 1.9 >sigma 1 33 GLU 5 29 29 14 48.3 0.8 . 1 34 LEU 7 24 49 15 30.6 -0.2 . 1 35 ALA 3 31 24 9 37.5 0.2 . 1 36 ARG 7 14 20 9 45.0 0.6 . 1 37 ILE 6 17 26 8 30.8 -0.2 . 1 38 HIS 6 12 20 5 25.0 -0.5 . 1 39 ASN 6 11 8 6 75.0 2.2 >sigma 1 40 VAL 5 28 33 14 42.4 0.5 . 1 41 THR 4 14 11 6 54.5 1.1 >sigma 1 42 LEU 7 37 44 12 27.3 -0.3 . 1 43 LYS 7 25 18 10 55.6 1.2 >sigma 1 44 ASN 6 24 12 11 91.7 3.1 >sigma 1 45 GLU 5 10 23 6 26.1 -0.4 . 1 46 PRO 5 2 14 1 7.1 -1.4 >sigma 1 47 LYS 7 9 18 5 27.8 -0.3 . 1 48 PHE 7 22 49 9 18.4 -0.8 . 1 49 PHE 7 22 17 7 41.2 0.4 . 1 50 GLY 3 19 17 10 58.8 1.3 >sigma 1 51 LEU 7 33 38 12 31.6 -0.1 . 1 52 THR 4 43 36 20 55.6 1.2 >sigma 1 53 GLY 3 29 24 16 66.7 1.7 >sigma 1 54 ARG 7 19 37 9 24.3 -0.5 . 1 55 LEU 7 44 45 17 37.8 0.2 . 1 56 LEU 7 41 32 16 50.0 0.9 . 1 57 ILE 6 15 34 6 17.6 -0.8 . 1 58 ASN 6 15 21 7 33.3 -0.0 . 1 59 SER 4 18 11 8 72.7 2.1 >sigma 1 60 GLN 7 16 25 7 28.0 -0.3 . 1 61 GLU 5 16 35 8 22.9 -0.6 . 1 62 LEU 7 17 37 7 18.9 -0.8 . 1 63 ARG 7 37 50 15 30.0 -0.2 . 1 64 VAL 5 37 47 14 29.8 -0.2 . 1 65 LEU 7 46 60 19 31.7 -0.1 . 1 66 ILE 6 27 49 9 18.4 -0.8 . 1 67 PRO 5 0 38 0 0.0 -1.8 >sigma 1 68 THR 4 24 14 9 64.3 1.6 >sigma 1 69 THR 4 25 31 11 35.5 0.1 . 1 70 PHE 7 13 32 3 9.4 -1.3 >sigma 1 71 MET 6 8 21 5 23.8 -0.5 . 1 72 ASN 6 9 17 8 47.1 0.7 . 1 73 LEU 7 23 41 12 29.3 -0.2 . 1 74 SER 4 22 27 10 37.0 0.2 . 1 75 GLY 3 29 23 12 52.2 1.0 . 1 76 LYS 7 15 29 7 24.1 -0.5 . 1 77 ALA 3 29 28 13 46.4 0.7 . 1 78 ILE 6 38 55 16 29.1 -0.2 . 1 79 ALA 3 28 28 11 39.3 0.3 . 1 80 ALA 3 27 19 10 52.6 1.0 >sigma 1 81 LEU 7 38 57 13 22.8 -0.6 . 1 82 ALA 3 26 28 10 35.7 0.1 . 1 83 ASN 6 20 15 9 60.0 1.4 >sigma 1 84 PHE 7 13 23 6 26.1 -0.4 . 1 85 TYR 6 19 33 5 15.2 -1.0 . 1 86 GLN 7 7 10 4 40.0 0.3 . 1 87 ILE 6 33 41 12 29.3 -0.2 . 1 88 LYS 7 7 18 5 27.8 -0.3 . 1 89 PRO 5 7 22 2 9.1 -1.3 >sigma 1 90 GLU 5 12 24 6 25.0 -0.5 . 1 91 GLU 5 26 33 15 45.5 0.6 . 1 92 ILE 6 26 38 9 23.7 -0.5 . 1 93 MET 6 26 42 8 19.0 -0.8 . 1 94 VAL 5 22 42 12 28.6 -0.3 . 1 95 ALA 3 28 28 14 50.0 0.9 . 1 96 HIS 6 20 35 5 14.3 -1.0 >sigma 1 97 ASP 4 22 24 10 41.7 0.4 . 1 98 GLU 5 14 31 5 16.1 -0.9 . 1 99 LEU 7 18 28 5 17.9 -0.8 . 1 100 ASP 4 11 13 7 53.8 1.1 >sigma 1 101 LEU 7 19 47 7 14.9 -1.0 . 1 102 PRO 5 0 20 0 0.0 -1.8 >sigma 1 103 PRO 5 6 25 4 16.0 -0.9 . 1 104 GLY 3 15 22 8 36.4 0.1 . 1 105 VAL 5 20 36 10 27.8 -0.3 . 1 106 ALA 3 35 25 13 52.0 1.0 . 1 107 LYS 7 16 30 4 13.3 -1.1 >sigma 1 108 PHE 7 21 25 8 32.0 -0.1 . 1 109 LYS 7 36 53 10 18.9 -0.8 . 1 110 GLN 7 21 20 7 35.0 0.1 . 1 111 GLY 3 16 14 5 35.7 0.1 . 1 112 GLY 3 12 14 4 28.6 -0.3 . 1 113 GLY 3 4 12 1 8.3 -1.3 >sigma 1 114 HIS 6 7 13 1 7.7 -1.4 >sigma 1 115 GLY 3 5 11 1 9.1 -1.3 >sigma 1 116 GLY 3 2 6 2 33.3 -0.0 . 1 117 HIS 6 13 14 2 14.3 -1.0 >sigma 1 118 ASN 6 5 14 4 28.6 -0.3 . 1 119 GLY 3 10 22 4 18.2 -0.8 . 1 120 LEU 7 28 32 7 21.9 -0.6 . 1 121 LYS 7 25 23 9 39.1 0.3 . 1 122 ASP 4 31 18 14 77.8 2.3 >sigma 1 123 THR 4 11 30 5 16.7 -0.9 . 1 124 ILE 6 6 31 3 9.7 -1.3 >sigma 1 125 SER 4 18 15 8 53.3 1.0 >sigma 1 126 LYS 7 6 31 5 16.1 -0.9 . 1 127 LEU 7 11 25 2 8.0 -1.4 >sigma 1 128 GLY 3 9 10 4 40.0 0.3 . 1 129 ASN 6 3 6 2 33.3 -0.0 . 1 130 ASN 6 0 10 0 0.0 -1.8 >sigma 1 131 LYS 7 2 12 1 8.3 -1.3 >sigma 1 132 GLU 5 10 19 3 15.8 -0.9 . 1 133 PHE 7 21 35 5 14.3 -1.0 >sigma 1 134 TYR 6 30 32 9 28.1 -0.3 . 1 135 ARG 7 35 50 12 24.0 -0.5 . 1 136 LEU 7 43 40 18 45.0 0.6 . 1 137 ARG 7 22 40 11 27.5 -0.3 . 1 138 LEU 7 53 51 22 43.1 0.5 . 1 139 GLY 3 23 25 10 40.0 0.3 . 1 140 ILE 6 14 50 3 6.0 -1.5 >sigma 1 141 GLY 3 15 15 4 26.7 -0.4 . 1 142 HIS 6 3 16 0 0.0 -1.8 >sigma 1 143 PRO 5 0 10 0 0.0 -1.8 >sigma 1 144 GLY 3 0 8 0 0.0 -1.8 >sigma 1 145 HIS 6 1 13 0 0.0 -1.8 >sigma 1 146 LYS 7 0 12 0 0.0 -1.8 >sigma 1 147 ASP 4 7 12 4 33.3 -0.0 . 1 148 LYS 7 13 16 7 43.8 0.5 . 1 149 VAL 5 20 22 9 40.9 0.4 . 1 150 ALA 3 15 20 11 55.0 1.1 >sigma 1 151 GLY 3 12 11 6 54.5 1.1 >sigma 1 152 TYR 6 14 20 6 30.0 -0.2 . 1 153 VAL 5 20 33 9 27.3 -0.3 . 1 154 LEU 7 26 29 11 37.9 0.2 . 1 155 GLY 3 13 13 7 53.8 1.1 >sigma 1 156 LYS 7 23 26 9 34.6 0.1 . 1 157 ALA 3 19 24 9 37.5 0.2 . 1 158 PRO 5 4 17 3 17.6 -0.8 . 1 159 ALA 3 16 13 8 61.5 1.5 >sigma 1 160 LYS 7 15 16 7 43.8 0.5 . 1 161 GLU 5 22 32 13 40.6 0.4 . 1 162 GLN 7 38 31 19 61.3 1.5 >sigma 1 163 GLU 5 24 17 14 82.4 2.6 >sigma 1 164 CYS 4 30 23 15 65.2 1.7 >sigma 1 165 LEU 7 22 38 11 28.9 -0.2 . 1 166 ASP 4 22 19 11 57.9 1.3 >sigma 1 167 ALA 3 21 21 11 52.4 1.0 . 1 168 ALA 3 21 29 11 37.9 0.2 . 1 169 VAL 5 35 46 21 45.7 0.6 . 1 170 ASP 4 18 16 12 75.0 2.2 >sigma 1 171 GLU 5 17 26 7 26.9 -0.4 . 1 172 SER 4 25 26 11 42.3 0.5 . 1 173 VAL 5 37 40 18 45.0 0.6 . 1 174 ARG 7 19 19 10 52.6 1.0 >sigma 1 175 CYS 4 26 22 10 45.5 0.6 . 1 176 LEU 7 34 39 11 28.2 -0.3 . 1 177 GLU 5 27 31 12 38.7 0.3 . 1 178 ILE 6 39 47 21 44.7 0.6 . 1 179 LEU 7 35 55 19 34.5 0.0 . 1 180 MET 6 26 39 9 23.1 -0.6 . 1 181 LYS 7 24 39 14 35.9 0.1 . 1 182 ASP 4 19 29 10 34.5 0.0 . 1 183 GLY 3 19 18 8 44.4 0.6 . 1 184 LEU 7 29 38 12 31.6 -0.1 . 1 185 THR 4 26 19 13 68.4 1.8 >sigma 1 186 LYS 7 22 22 9 40.9 0.4 . 1 187 ALA 3 30 32 15 46.9 0.7 . 1 188 GLN 7 29 19 13 68.4 1.8 >sigma 1 189 ASN 6 20 13 11 84.6 2.7 >sigma 1 190 ARG 7 13 15 6 40.0 0.3 . 1 191 LEU 7 15 35 9 25.7 -0.4 . 1 192 HIS 6 20 12 7 58.3 1.3 >sigma 1 193 THR 4 14 14 8 57.1 1.2 >sigma 1 194 PHE 7 21 25 7 28.0 -0.3 . 1 195 LYS 7 16 18 7 38.9 0.3 . 1 196 ALA 3 13 14 6 42.9 0.5 . 1 197 GLU 5 4 5 3 60.0 1.4 >sigma stop_ save_
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