NMR software | 名称 | バージョン | 開発者 | 分類 |
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Sparky | 3.12 | Goddardchemical shift assignmentSparky | 3.12 | Goddardデータ解析 | NMRPipe | | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax解析 | Amber | 10 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman構造決定 | Amber | 10 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman精密化 | | | | | | |
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精密化 | 手法: simulated annealing / ソフトェア番号: 1 |
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NMR constraints | NA alpha-angle constraints total count: 10 / NA beta-angle constraints total count: 10 / NA chi-angle constraints total count: 22 / NA delta-angle constraints total count: 22 / NA epsilon-angle constraints total count: 12 / NA gamma-angle constraints total count: 20 / NA other-angle constraints total count: 10 / NA sugar pucker constraints total count: 0 / Hydrogen bond constraints total count: 16 |
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代表構造 | 選択基準: lowest restraint energy |
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NMRアンサンブル | コンフォーマー選択の基準: structures with the least restraint violations 計算したコンフォーマーの数: 600 / 登録したコンフォーマーの数: 19 / Maximum lower distance constraint violation: 0.03 Å / Maximum upper distance constraint violation: 0.11 Å |
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NMR ensemble rms | Distance rms dev: 0.003 Å |
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