NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
554874 | 2lnc | 17523 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lnc save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 188 _NOE_completeness_stats.Total_atom_count 2814 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 982 _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 44.1 _NOE_completeness_stats.Constraint_unexpanded_count 2639 _NOE_completeness_stats.Constraint_count 2639 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2202 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 82 _NOE_completeness_stats.Constraint_intraresidue_count 474 _NOE_completeness_stats.Constraint_surplus_count 54 _NOE_completeness_stats.Constraint_observed_count 2029 _NOE_completeness_stats.Constraint_expected_count 2162 _NOE_completeness_stats.Constraint_matched_count 953 _NOE_completeness_stats.Constraint_unmatched_count 1076 _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 930 679 458 67.5 1.0 . medium-range 307 309 123 39.8 -0.3 . long-range 792 1174 372 31.7 -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 20 14 0 0 0 4 0 2 1 6 . 1 70.0 70.0 shell 2.00 2.50 256 173 0 82 5 33 5 5 18 17 . 8 67.6 67.8 shell 2.50 3.00 356 184 0 17 0 53 6 5 48 30 . 25 51.7 58.7 shell 3.00 3.50 599 252 0 0 1 65 4 8 70 59 . 45 42.1 50.6 shell 3.50 4.00 931 330 0 0 0 9 5 2 122 99 . 93 35.4 44.1 shell 4.00 4.50 1604 455 0 0 0 0 0 4 214 78 . 159 28.4 37.4 shell 4.50 5.00 2198 342 0 0 0 0 0 2 139 44 . 157 15.6 29.3 shell 5.00 5.50 2637 198 0 0 0 0 0 0 14 30 . 154 7.5 22.6 shell 5.50 6.00 2976 62 0 0 0 0 0 0 0 8 . 54 2.1 17.4 shell 6.00 6.50 3330 17 0 0 0 0 0 0 0 1 . 16 0.5 13.6 shell 6.50 7.00 3773 1 0 0 0 0 0 0 0 0 . 1 0.0 10.9 shell 7.00 7.50 4159 1 0 0 0 0 0 0 0 1 . 0 0.0 8.9 shell 7.50 8.00 4555 0 0 0 0 0 0 0 0 0 . 0 0.0 7.4 shell 8.00 8.50 4918 0 0 0 0 0 0 0 0 0 . 0 0.0 6.3 shell 8.50 9.00 5443 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4 sums . . 37755 2029 0 99 6 164 20 28 626 373 . 713 . . 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 -2.1 >sigma 1 2 HIS 6 0 8 0 0.0 -2.1 >sigma 1 3 HIS 6 0 7 0 0.0 -2.1 >sigma 1 4 HIS 6 0 7 0 0.0 -2.1 >sigma 1 5 HIS 6 0 8 0 0.0 -2.1 >sigma 1 6 HIS 6 0 7 0 0.0 -2.1 >sigma 1 7 HIS 6 8 8 4 50.0 0.0 . 1 8 ALA 3 16 17 9 52.9 0.2 . 1 9 PRO 5 0 20 0 0.0 -2.1 >sigma 1 10 PRO 5 9 12 3 25.0 -1.1 >sigma 1 11 THR 4 18 22 9 40.9 -0.4 . 1 12 LEU 7 41 56 20 35.7 -0.6 . 1 13 TRP 10 30 37 18 48.6 -0.0 . 1 14 SER 4 18 15 12 80.0 1.4 >sigma 1 15 ARG 7 32 69 19 27.5 -0.9 . 1 16 VAL 5 32 52 18 34.6 -0.6 . 1 17 THR 4 35 24 14 58.3 0.4 . 1 18 LYS 7 23 22 8 36.4 -0.6 . 1 19 PHE 7 34 33 10 30.3 -0.8 . 1 20 GLY 3 24 15 12 80.0 1.4 >sigma 1 21 SER 4 19 15 12 80.0 1.4 >sigma 1 22 GLY 3 33 22 16 72.7 1.0 >sigma 1 23 TRP 10 51 49 20 40.8 -0.4 . 1 24 GLY 3 32 20 15 75.0 1.1 >sigma 1 25 PHE 7 39 77 22 28.6 -0.9 . 1 26 TRP 10 26 42 13 31.0 -0.8 . 1 27 VAL 5 31 37 18 48.6 -0.0 . 1 28 SER 4 22 25 12 48.0 -0.0 . 1 29 PRO 5 24 35 11 31.4 -0.8 . 1 30 THR 4 33 30 19 63.3 0.6 . 1 31 VAL 5 39 40 21 52.5 0.2 . 1 32 PHE 7 31 58 18 31.0 -0.8 . 1 33 ILE 6 36 56 20 35.7 -0.6 . 1 34 THR 4 29 31 14 45.2 -0.2 . 1 35 THR 4 37 33 18 54.5 0.2 . 1 36 THR 4 11 24 4 16.7 -1.4 >sigma 1 37 HIS 6 21 17 11 64.7 0.7 . 1 38 VAL 5 52 47 33 70.2 0.9 . 1 39 VAL 5 21 24 6 25.0 -1.1 >sigma 1 40 PRO 5 33 33 20 60.6 0.5 . 1 41 THR 4 22 8 8 100.0 2.2 >sigma 1 42 GLY 3 13 11 8 72.7 1.0 >sigma 1 43 VAL 5 40 27 19 70.4 0.9 . 1 44 LYS 7 22 10 8 80.0 1.4 >sigma 1 45 GLU 5 39 23 16 69.6 0.9 . 1 46 PHE 7 30 54 12 22.2 -1.2 >sigma 1 47 PHE 7 21 19 6 31.6 -0.8 . 1 48 GLY 3 16 10 8 80.0 1.4 >sigma 1 49 GLU 5 21 30 8 26.7 -1.0 . 1 50 PRO 5 20 18 9 50.0 0.0 . 1 51 LEU 7 33 34 12 35.3 -0.6 . 1 52 SER 4 15 14 11 78.6 1.3 >sigma 1 53 SER 4 22 14 12 85.7 1.6 >sigma 1 54 ILE 6 49 58 25 43.1 -0.3 . 1 55 ALA 3 29 17 13 76.5 1.2 >sigma 1 56 ILE 6 21 25 7 28.0 -0.9 . 1 57 HIS 6 18 16 8 50.0 0.0 . 1 58 GLN 7 8 17 4 23.5 -1.1 >sigma 1 59 ALA 3 14 13 9 69.2 0.9 . 1 60 GLY 3 7 8 4 50.0 0.0 . 1 61 GLU 5 14 17 8 47.1 -0.1 . 1 62 PHE 7 22 25 9 36.0 -0.6 . 1 63 THR 4 22 27 8 29.6 -0.8 . 1 64 GLN 7 28 21 8 38.1 -0.5 . 1 65 PHE 7 38 56 19 33.9 -0.7 . 1 66 ARG 7 32 23 16 69.6 0.9 . 1 67 PHE 7 40 51 15 29.4 -0.9 . 1 68 SER 4 24 12 9 75.0 1.1 >sigma 1 69 LYS 7 25 18 13 72.2 1.0 >sigma 1 70 LYS 7 29 31 13 41.9 -0.3 . 1 71 MET 6 21 17 8 47.1 -0.1 . 1 72 ARG 7 20 26 12 46.2 -0.1 . 1 73 PRO 5 9 8 6 75.0 1.1 >sigma 1 74 ASP 4 13 9 8 88.9 1.7 >sigma 1 75 LEU 7 27 43 10 23.3 -1.1 >sigma 1 76 THR 4 12 9 8 88.9 1.7 >sigma 1 77 GLY 3 17 12 9 75.0 1.1 >sigma 1 78 MET 6 16 35 8 22.9 -1.1 >sigma 1 79 VAL 5 25 21 13 61.9 0.6 . 1 80 LEU 7 23 32 9 28.1 -0.9 . 1 81 GLU 5 20 22 10 45.5 -0.2 . 1 82 GLU 5 12 11 5 45.5 -0.2 . 1 83 GLY 3 16 13 5 38.5 -0.5 . 1 84 CYS 4 12 19 4 21.1 -1.2 >sigma 1 85 PRO 5 9 11 4 36.4 -0.6 . 1 86 GLU 5 20 13 8 61.5 0.5 . 1 87 GLY 3 21 13 11 84.6 1.6 >sigma 1 88 THR 4 26 25 15 60.0 0.5 . 1 89 VAL 5 18 19 9 47.4 -0.1 . 1 90 CYS 4 37 20 13 65.0 0.7 . 1 91 SER 4 41 15 15 100.0 2.2 >sigma 1 92 VAL 5 46 47 30 63.8 0.6 . 1 93 LEU 7 29 50 16 32.0 -0.7 . 1 94 ILE 6 39 55 19 34.5 -0.6 . 1 95 LYS 7 11 30 6 20.0 -1.3 >sigma 1 96 ARG 7 22 31 12 38.7 -0.5 . 1 97 ASP 4 17 11 10 90.9 1.8 >sigma 1 98 SER 4 20 11 8 72.7 1.0 >sigma 1 99 GLY 3 17 13 8 61.5 0.5 . 1 100 GLU 5 28 16 9 56.3 0.3 . 1 101 LEU 7 23 31 9 29.0 -0.9 . 1 102 LEU 7 22 35 12 34.3 -0.6 . 1 103 PRO 5 17 12 7 58.3 0.4 . 1 104 LEU 7 26 46 16 34.8 -0.6 . 1 105 ALA 3 20 19 14 73.7 1.1 >sigma 1 106 VAL 5 44 48 26 54.2 0.2 . 1 107 ARG 7 35 33 16 48.5 -0.0 . 1 108 MET 6 31 30 13 43.3 -0.3 . 1 109 GLY 3 16 14 8 57.1 0.4 . 1 110 ALA 3 22 11 5 45.5 -0.2 . 1 111 ILE 6 22 19 8 42.1 -0.3 . 1 112 ALA 3 22 11 8 72.7 1.0 >sigma 1 113 SER 4 19 11 6 54.5 0.2 . 1 114 MET 6 24 12 8 66.7 0.8 . 1 115 ARG 7 27 26 16 61.5 0.5 . 1 116 ILE 6 27 20 11 55.0 0.3 . 1 117 GLN 7 18 6 5 83.3 1.5 >sigma 1 118 GLY 3 16 12 10 83.3 1.5 >sigma 1 119 ARG 7 19 9 8 88.9 1.7 >sigma 1 120 LEU 7 22 20 9 45.0 -0.2 . 1 121 VAL 5 15 16 5 31.3 -0.8 . 1 122 HIS 6 13 12 5 41.7 -0.3 . 1 123 GLY 3 15 10 5 50.0 0.0 . 1 124 GLN 7 16 32 7 21.9 -1.2 >sigma 1 125 SER 4 8 17 6 35.3 -0.6 . 1 126 GLY 3 22 18 12 66.7 0.8 . 1 127 MET 6 30 20 15 75.0 1.1 >sigma 1 128 LEU 7 35 43 14 32.6 -0.7 . 1 129 LEU 7 16 25 8 32.0 -0.7 . 1 130 THR 4 14 14 7 50.0 0.0 . 1 131 GLY 3 12 9 7 77.8 1.3 >sigma 1 132 ALA 3 13 9 5 55.6 0.3 . 1 133 ASN 6 16 15 6 40.0 -0.4 . 1 134 ALA 3 13 16 5 31.3 -0.8 . 1 135 LYS 7 16 10 8 80.0 1.4 >sigma 1 136 GLY 3 12 12 7 58.3 0.4 . 1 137 MET 6 20 15 5 33.3 -0.7 . 1 138 ASP 4 23 15 6 40.0 -0.4 . 1 139 LEU 7 20 50 7 14.0 -1.5 >sigma 1 140 GLY 3 18 17 9 52.9 0.2 . 1 141 THR 4 11 33 7 21.2 -1.2 >sigma 1 142 ILE 6 10 18 5 27.8 -0.9 . 1 143 PRO 5 9 18 3 16.7 -1.4 >sigma 1 144 GLY 3 13 7 6 85.7 1.6 >sigma 1 145 ASP 4 24 23 7 30.4 -0.8 . 1 146 CYS 4 19 16 7 43.8 -0.2 . 1 147 GLY 3 23 23 8 34.8 -0.6 . 1 148 ALA 3 36 29 19 65.5 0.7 . 1 149 PRO 5 12 45 7 15.6 -1.5 >sigma 1 150 TYR 6 30 48 18 37.5 -0.5 . 1 151 VAL 5 50 50 25 50.0 0.0 . 1 152 HIS 6 33 33 16 48.5 -0.0 . 1 153 LYS 7 33 24 12 50.0 0.0 . 1 154 ARG 7 25 21 10 47.6 -0.1 . 1 155 GLY 3 7 7 4 57.1 0.4 . 1 156 ASN 6 9 7 4 57.1 0.4 . 1 157 ASP 4 20 12 9 75.0 1.1 >sigma 1 158 TRP 10 34 34 16 47.1 -0.1 . 1 159 VAL 5 32 49 18 36.7 -0.5 . 1 160 VAL 5 30 44 16 36.4 -0.6 . 1 161 CYS 4 27 20 9 45.0 -0.2 . 1 162 GLY 3 19 20 10 50.0 0.0 . 1 163 VAL 5 28 41 16 39.0 -0.4 . 1 164 HIS 6 33 39 15 38.5 -0.5 . 1 165 ALA 3 19 22 8 36.4 -0.6 . 1 166 ALA 3 20 19 9 47.4 -0.1 . 1 167 ALA 3 25 20 10 50.0 0.0 . 1 168 THR 4 20 15 9 60.0 0.5 . 1 169 LYS 7 9 10 4 40.0 -0.4 . 1 170 SER 4 12 12 5 41.7 -0.3 . 1 171 GLY 3 7 10 4 40.0 -0.4 . 1 172 ASN 6 21 13 8 61.5 0.5 . 1 173 THR 4 31 23 13 56.5 0.3 . 1 174 VAL 5 44 45 24 53.3 0.2 . 1 175 VAL 5 32 27 19 70.4 0.9 . 1 176 CYS 4 4 15 2 13.3 -1.6 >sigma 1 177 ALA 3 0 20 0 0.0 -2.1 >sigma 1 178 VAL 5 0 22 0 0.0 -2.1 >sigma 1 179 GLN 7 9 8 1 12.5 -1.6 >sigma 1 180 ALA 3 14 6 3 50.0 0.0 . 1 181 GLY 3 13 5 5 100.0 2.2 >sigma 1 182 GLU 5 11 7 7 100.0 2.2 >sigma 1 183 GLY 3 10 8 7 87.5 1.7 >sigma 1 184 GLU 5 10 8 5 62.5 0.6 . 1 185 THR 4 12 9 7 77.8 1.3 >sigma 1 186 ALA 3 11 7 5 71.4 1.0 . 1 187 LEU 7 11 6 5 83.3 1.5 >sigma 1 188 GLU 5 9 4 3 75.0 1.1 >sigma stop_ save_
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