NMR software | 名称 | バージョン | 開発者 | 分類 |
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Amber | 9 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman構造決定 | Amber | 9 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman精密化 | Sparky | | Goddardchemical shift assignmentSparky | | Goddardpeak pickingXwinNMR | | Bruker BiospincollectionCORMA | | Thomas James精密化 | CORMA | | Thomas Jamesデータ解析 | MARDIGRAS | | Thomas Jamesデータ解析 | MARDIGRAS | | Thomas James精密化 | | | | | | | | | | | | |
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精密化 | 手法: molecular dynamics, matrix relaxation, distance geometry ソフトェア番号: 1 詳細: AMBER 9 restrained MD simulations, MARDIGRAS, CORMA for comparisons of structure to NOE data (Rx values). |
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NMR constraints | NA alpha-angle constraints total count: 16 / NA beta-angle constraints total count: 16 / NA delta-angle constraints total count: 18 / NA epsilon-angle constraints total count: 16 / NA gamma-angle constraints total count: 18 / NA sugar pucker constraints total count: 90 / NOE constraints total: 143 / NOE intraresidue total count: 78 / NOE sequential total count: 66 / Hydrogen bond constraints total count: 46 |
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代表構造 | 選択基準: fewest violations |
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NMRアンサンブル | コンフォーマー選択の基準: back calculated data agree with experimental NOESY spectrum 計算したコンフォーマーの数: 10 / 登録したコンフォーマーの数: 1 |
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