手法: simulated annealing / ソフトェア番号: 1 詳細: Distance restraints were derived from 15N- or 13C-resolved 3D NOESY experiments and a 2D homonuclear 1H NOESY experiment. Restraints for the backbone angles phi and psi were derived from ...詳細: Distance restraints were derived from 15N- or 13C-resolved 3D NOESY experiments and a 2D homonuclear 1H NOESY experiment. Restraints for the backbone angles phi and psi were derived from 3J(HN,Ha) coupling constants and TALOS. Stereospecific assignments of Leu, Val methyl groups were obtained using a 10% fractionally 13C-labeled sample. For the definition of H-bonds, slowly exchanging amide protons were identified from 1H, 15N correlation experiments after redissolving lyophilized protein in D2O.
代表構造
選択基準: lowest energy
NMRアンサンブル
コンフォーマー選択の基準: structures with the lowest energy 計算したコンフォーマーの数: 200 / 登録したコンフォーマーの数: 20