NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
438808 | 2k5g | 15835 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2k5g save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 191 _NOE_completeness_stats.Total_atom_count 2958 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1039 _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 52.3 _NOE_completeness_stats.Constraint_unexpanded_count 2965 _NOE_completeness_stats.Constraint_count 2965 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2480 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 86 _NOE_completeness_stats.Constraint_intraresidue_count 528 _NOE_completeness_stats.Constraint_surplus_count 463 _NOE_completeness_stats.Constraint_observed_count 1888 _NOE_completeness_stats.Constraint_expected_count 2141 _NOE_completeness_stats.Constraint_matched_count 1120 _NOE_completeness_stats.Constraint_unmatched_count 768 _NOE_completeness_stats.Constraint_exp_nonobs_count 1021 _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 686 806 461 57.2 1.0 . medium-range 377 409 208 50.9 -0.3 . long-range 825 926 451 48.7 -0.7 . 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 26 15 0 0 4 2 1 1 2 1 . 4 57.7 57.7 shell 2.00 2.50 202 155 0 17 54 19 15 9 7 7 . 27 76.7 74.6 shell 2.50 3.00 368 259 0 1 33 50 26 28 21 22 . 78 70.4 72.0 shell 3.00 3.50 570 310 0 0 5 44 44 36 20 32 . 129 54.4 63.4 shell 3.50 4.00 975 381 0 0 1 27 58 56 44 39 . 156 39.1 52.3 shell 4.00 4.50 1525 399 0 0 0 1 24 60 47 51 . 216 26.2 41.4 shell 4.50 5.00 2205 205 0 0 0 0 2 15 18 12 . 158 9.3 29.4 shell 5.00 5.50 2630 108 0 0 0 0 0 0 1 5 . 102 4.1 21.6 shell 5.50 6.00 3155 41 0 0 0 0 0 0 1 2 . 38 1.3 16.1 shell 6.00 6.50 3482 10 0 0 0 0 0 0 0 0 . 10 0.3 12.4 shell 6.50 7.00 3901 4 0 0 0 0 0 0 0 0 . 4 0.1 9.9 shell 7.00 7.50 4302 1 0 0 0 0 0 0 0 0 . 1 0.0 8.1 shell 7.50 8.00 4851 0 0 0 0 0 0 0 0 0 . 0 0.0 6.7 shell 8.00 8.50 5230 0 0 0 0 0 0 0 0 0 . 0 0.0 5.6 shell 8.50 9.00 5548 0 0 0 0 0 0 0 0 0 . 0 0.0 4.8 sums . . 38970 1888 0 18 97 143 170 205 161 171 . 923 . . 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 3 0 0.0 -2.0 >sigma 1 2 THR 4 0 7 0 0.0 -2.0 >sigma 1 3 SER 4 0 7 0 0.0 -2.0 >sigma 1 4 PRO 5 0 8 0 0.0 -2.0 >sigma 1 5 SER 4 0 7 0 0.0 -2.0 >sigma 1 6 SER 4 2 8 2 25.0 -1.0 . 1 7 ALA 3 5 6 3 50.0 0.1 . 1 8 PHE 7 7 8 5 62.5 0.6 . 1 9 PRO 5 7 9 7 77.8 1.3 >sigma 1 10 ASP 4 5 6 5 83.3 1.5 >sigma 1 11 GLY 3 2 6 2 33.3 -0.6 . 1 12 HIS 6 0 7 0 0.0 -2.0 >sigma 1 13 GLY 3 0 7 0 0.0 -2.0 >sigma 1 14 ALA 3 0 6 0 0.0 -2.0 >sigma 1 15 ARG 7 0 6 0 0.0 -2.0 >sigma 1 16 LEU 7 0 8 0 0.0 -2.0 >sigma 1 17 ASP 4 0 7 0 0.0 -2.0 >sigma 1 18 ALA 3 3 11 0 0.0 -2.0 >sigma 1 19 GLN 7 4 8 1 12.5 -1.5 >sigma 1 20 SER 4 13 19 6 31.6 -0.7 . 1 21 ILE 6 28 47 15 31.9 -0.7 . 1 22 ARG 7 21 15 6 40.0 -0.3 . 1 23 PHE 7 37 23 19 82.6 1.5 >sigma 1 24 GLU 5 21 14 13 92.9 1.9 >sigma 1 25 ARG 7 16 23 10 43.5 -0.2 . 1 26 LEU 7 46 35 27 77.1 1.2 >sigma 1 27 LEU 7 29 58 16 27.6 -0.8 . 1 28 PRO 5 23 26 14 53.8 0.3 . 1 29 GLY 3 18 14 5 35.7 -0.5 . 1 30 PRO 5 10 20 7 35.0 -0.5 . 1 31 ILE 6 57 63 38 60.3 0.5 . 1 32 GLU 5 23 28 16 57.1 0.4 . 1 33 ARG 7 25 31 15 48.4 0.0 . 1 34 VAL 5 55 59 32 54.2 0.3 . 1 35 TRP 10 62 62 35 56.5 0.4 . 1 36 ALA 3 32 21 13 61.9 0.6 . 1 37 TRP 10 36 33 16 48.5 0.0 . 1 38 LEU 7 56 48 28 58.3 0.4 . 1 39 ALA 3 31 18 13 72.2 1.0 >sigma 1 40 ASP 4 36 20 14 70.0 0.9 . 1 41 ALA 3 27 23 15 65.2 0.7 . 1 42 ASP 4 17 12 10 83.3 1.5 >sigma 1 43 LYS 7 36 35 17 48.6 0.0 . 1 44 ARG 7 19 30 13 43.3 -0.2 . 1 45 ALA 3 25 24 14 58.3 0.4 . 1 46 ARG 7 1 14 1 7.1 -1.7 >sigma 1 47 TRP 10 42 53 20 37.7 -0.4 . 1 48 LEU 7 28 34 16 47.1 -0.0 . 1 49 ALA 3 26 25 17 68.0 0.9 . 1 50 GLY 3 15 15 9 60.0 0.5 . 1 51 GLY 3 8 11 6 54.5 0.3 . 1 52 GLU 5 13 13 12 92.3 1.9 >sigma 1 53 LEU 7 20 28 16 57.1 0.4 . 1 54 PRO 5 20 32 19 59.4 0.5 . 1 55 ARG 7 8 10 6 60.0 0.5 . 1 56 GLN 7 20 23 13 56.5 0.4 . 1 57 PRO 5 17 14 11 78.6 1.3 >sigma 1 58 GLY 3 9 13 9 69.2 0.9 . 1 59 GLN 7 18 30 13 43.3 -0.2 . 1 60 THR 4 26 27 19 70.4 1.0 . 1 61 PHE 7 35 47 23 48.9 0.1 . 1 62 GLU 5 19 15 9 60.0 0.5 . 1 63 LEU 7 32 23 16 69.6 0.9 . 1 64 HIS 6 19 15 12 80.0 1.4 >sigma 1 65 PHE 7 29 18 16 88.9 1.7 >sigma 1 66 ASN 6 10 12 6 50.0 0.1 . 1 67 HIS 6 3 5 1 20.0 -1.2 >sigma 1 68 ALA 3 8 7 4 57.1 0.4 . 1 69 ALA 3 8 13 6 46.2 -0.1 . 1 70 LEU 7 15 18 13 72.2 1.0 >sigma 1 71 THR 4 15 16 13 81.3 1.4 >sigma 1 72 ALA 3 11 13 4 30.8 -0.7 . 1 73 GLU 5 3 9 3 33.3 -0.6 . 1 74 THR 4 9 11 6 54.5 0.3 . 1 75 ALA 3 22 22 12 54.5 0.3 . 1 76 PRO 5 9 19 4 21.1 -1.1 >sigma 1 77 ALA 3 5 14 3 21.4 -1.1 >sigma 1 78 ARG 7 12 13 8 61.5 0.6 . 1 79 TYR 6 42 36 21 58.3 0.4 . 1 80 ALA 3 18 20 12 60.0 0.5 . 1 81 GLN 7 14 15 10 66.7 0.8 . 1 82 TYR 6 26 16 11 68.8 0.9 . 1 83 ASP 4 18 15 10 66.7 0.8 . 1 84 ARG 7 7 13 5 38.5 -0.4 . 1 85 PRO 5 5 6 2 33.3 -0.6 . 1 86 ILE 6 29 19 15 78.9 1.3 >sigma 1 87 VAL 5 27 13 9 69.2 0.9 . 1 88 ALA 3 16 12 8 66.7 0.8 . 1 89 ARG 7 17 21 12 57.1 0.4 . 1 90 HIS 6 12 18 10 55.6 0.3 . 1 91 THR 4 19 23 17 73.9 1.1 >sigma 1 92 LEU 7 43 40 25 62.5 0.6 . 1 93 LEU 7 21 28 9 32.1 -0.7 . 1 94 ARG 7 32 34 17 50.0 0.1 . 1 95 CYS 4 19 21 8 38.1 -0.4 . 1 96 GLU 5 9 18 3 16.7 -1.3 >sigma 1 97 PRO 5 15 21 11 52.4 0.2 . 1 98 PRO 5 7 23 3 13.0 -1.5 >sigma 1 99 ARG 7 18 26 9 34.6 -0.6 . 1 100 VAL 5 43 39 24 61.5 0.6 . 1 101 LEU 7 48 57 25 43.9 -0.2 . 1 102 ALA 3 37 33 20 60.6 0.5 . 1 103 LEU 7 50 50 24 48.0 0.0 . 1 104 THR 4 31 28 21 75.0 1.1 >sigma 1 105 TRP 10 24 26 14 53.8 0.3 . 1 106 GLY 3 3 4 2 50.0 0.1 . 1 107 GLY 3 11 13 8 61.5 0.6 . 1 108 GLY 3 2 6 2 33.3 -0.6 . 1 109 ALA 3 1 6 1 16.7 -1.3 >sigma 1 110 GLY 3 0 6 0 0.0 -2.0 >sigma 1 111 GLU 5 5 8 4 50.0 0.1 . 1 112 ALA 3 8 9 5 55.6 0.3 . 1 113 PRO 5 18 17 11 64.7 0.7 . 1 114 SER 4 14 19 11 57.9 0.4 . 1 115 GLU 5 34 31 20 64.5 0.7 . 1 116 VAL 5 61 53 35 66.0 0.8 . 1 117 LEU 7 44 37 24 64.9 0.7 . 1 118 PHE 7 70 62 37 59.7 0.5 . 1 119 GLU 5 31 28 15 53.6 0.2 . 1 120 LEU 7 55 54 29 53.7 0.3 . 1 121 SER 4 22 19 13 68.4 0.9 . 1 122 GLU 5 31 24 15 62.5 0.6 . 1 123 ALA 3 20 18 10 55.6 0.3 . 1 124 GLY 3 3 8 2 25.0 -1.0 . 1 125 GLU 5 6 12 5 41.7 -0.3 . 1 126 GLN 7 40 36 26 72.2 1.0 >sigma 1 127 VAL 5 54 51 27 52.9 0.2 . 1 128 ARG 7 32 24 18 75.0 1.1 >sigma 1 129 LEU 7 58 54 34 63.0 0.6 . 1 130 VAL 5 34 26 18 69.2 0.9 . 1 131 LEU 7 75 54 35 64.8 0.7 . 1 132 THR 4 31 24 14 58.3 0.4 . 1 133 HIS 6 31 42 20 47.6 -0.0 . 1 134 THR 4 22 18 10 55.6 0.3 . 1 135 ARG 7 10 20 8 40.0 -0.3 . 1 136 LEU 7 39 52 25 48.1 0.0 . 1 137 ALA 3 9 12 6 50.0 0.1 . 1 138 ASP 4 14 16 9 56.3 0.4 . 1 139 ARG 7 13 14 10 71.4 1.0 . 1 140 ALA 3 19 18 13 72.2 1.0 >sigma 1 141 ALA 3 20 27 15 55.6 0.3 . 1 142 MET 6 39 47 28 59.6 0.5 . 1 143 LEU 7 41 37 25 67.6 0.8 . 1 144 ASP 4 21 16 13 81.3 1.4 >sigma 1 145 VAL 5 36 40 20 50.0 0.1 . 1 146 ALA 3 17 23 11 47.8 0.0 . 1 147 GLY 3 3 15 2 13.3 -1.4 >sigma 1 148 GLY 3 6 15 6 40.0 -0.3 . 1 149 TRP 10 31 41 19 46.3 -0.1 . 1 150 HIS 6 10 19 7 36.8 -0.5 . 1 151 ALA 3 20 27 16 59.3 0.5 . 1 152 HIS 6 13 29 10 34.5 -0.6 . 1 153 LEU 7 35 38 19 50.0 0.1 . 1 154 ALA 3 19 23 13 56.5 0.4 . 1 155 VAL 5 29 49 23 46.9 -0.0 . 1 156 LEU 7 37 42 21 50.0 0.1 . 1 157 ALA 3 21 24 14 58.3 0.4 . 1 158 GLY 3 8 17 6 35.3 -0.5 . 1 159 LYS 7 7 21 7 33.3 -0.6 . 1 160 LEU 7 59 51 34 66.7 0.8 . 1 161 ALA 3 24 22 16 72.7 1.1 >sigma 1 162 GLY 3 7 10 5 50.0 0.1 . 1 163 GLN 7 17 18 12 66.7 0.8 . 1 164 ALA 3 9 8 6 75.0 1.1 >sigma 1 165 PRO 5 2 18 2 11.1 -1.5 >sigma 1 166 PRO 5 4 22 2 9.1 -1.6 >sigma 1 167 PRO 5 7 13 3 23.1 -1.0 >sigma 1 168 PHE 7 26 35 21 60.0 0.5 . 1 169 TRP 10 24 31 15 48.4 0.0 . 1 170 THR 4 18 19 11 57.9 0.4 . 1 171 THR 4 24 22 12 54.5 0.3 . 1 172 LEU 7 34 42 25 59.5 0.5 . 1 173 ALA 3 19 25 14 56.0 0.3 . 1 174 GLN 7 19 19 9 47.4 -0.0 . 1 175 ALA 3 14 28 12 42.9 -0.2 . 1 176 GLU 5 17 30 12 40.0 -0.3 . 1 177 GLN 7 17 21 14 66.7 0.8 . 1 178 ASP 4 16 16 12 75.0 1.1 >sigma 1 179 TYR 6 28 36 20 55.6 0.3 . 1 180 GLU 5 20 18 15 83.3 1.5 >sigma 1 181 GLN 7 11 14 9 64.3 0.7 . 1 182 ARG 7 10 12 8 66.7 0.8 . 1 183 LEU 7 1 10 1 10.0 -1.6 >sigma 1 184 LEU 7 0 11 0 0.0 -2.0 >sigma 1 185 GLU 5 0 9 0 0.0 -2.0 >sigma 1 186 HIS 6 0 8 0 0.0 -2.0 >sigma 1 187 HIS 6 0 6 0 0.0 -2.0 >sigma 1 188 HIS 6 0 5 0 0.0 -2.0 >sigma 1 189 HIS 6 0 7 0 0.0 -2.0 >sigma 1 190 HIS 6 0 8 0 0.0 -2.0 >sigma 1 191 HIS 6 0 4 0 0.0 -2.0 >sigma stop_ save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 10:50:48 AM GMT (wattos1)