NMR software | 名称 | バージョン | 開発者 | 分類 |
---|
Amber | | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ..., and Kollm精密化 | XwinNMR | | Bruker Biospincollection NMRPipe | | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax解析 | NMRDraw | | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax解析 | Sparky | | Goddardpeak pickingSparky | | Goddardchemical shift assignmentAtnosCandid | | Herrmann, T., Guentert, P., Wuethrich, K.構造決定 | CNS | | Brunger, Adams, Clore, Gros, Nilges and Read構造決定 | TALOS | | Cornilescu, Delaglio and Baxデータ解析 | HADDOCK | 2 | Dominguez, C., Boelens, R., Bonvin, A.M.M.J.精密化 | HADDOCK | 2 | Dominguez, C., Boelens, R., Bonvin, A.M.M.J.構造決定 | | | | | | | | | | | | | | |
|
---|
精密化 | 手法: simulated annealing, torsion angle dynamics / ソフトェア番号: 1 |
---|
NMR constraints | NOE constraints total: 1466 / NOE intraresidue total count: 230 / NOE long range total count: 427 / NOE medium range total count: 353 / NOE sequential total count: 456 / Hydrogen bond constraints total count: 43 / Protein chi angle constraints total count: 0 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 43 / Protein psi angle constraints total count: 43 |
---|
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: 100 / 登録したコンフォーマーの数: 10 / Maximum lower distance constraint violation: 0 Å / Maximum torsion angle constraint violation: 7.5 ° / Maximum upper distance constraint violation: 0.38 Å / Torsion angle constraint violation method: HADDOCK Output |
---|
NMR ensemble rms | Distance rms dev: 0.015 Å / Distance rms dev error: 0.002 Å |
---|