NMR software | 名称 | バージョン | 開発者 | 分類 |
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CNS | 1.1 | Brunger, Adams, Clore, Gros, Nilges and Read構造決定 | XwinNMR | 3.5 | Bruker BiospincollectionXwinNMR | 3.5 | Bruker Biospin解析 | VnmrJ | 1.1 | Variancollection NMRPipe | 97.027.12.56Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax解析 | Sparky | 3.114 | Goddardchemical shift assignmentSparky | 3.114 | Goddardデータ解析 | Sparky | 3.114 | Goddardpeak picking X-PLOR NIH | 2.21 | Schwieters, Kuszewski, Tjandra and Clore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: 16 / NA beta-angle constraints total count: 16 / NA chi-angle constraints total count: 17 / NA delta-angle constraints total count: 16 / NA epsilon-angle constraints total count: 16 / NA gamma-angle constraints total count: 16 / NA sugar pucker constraints total count: 18 / NOE constraints total: 254 / NOE intraresidue total count: 93 / NOE long range total count: 30 / NOE sequential total count: 131 / Hydrogen bond constraints total count: 46 |
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代表構造 | 選択基準: lowest 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 lowest energy 計算したコンフォーマーの数: 50 / 登録したコンフォーマーの数: 10 / Maximum lower distance constraint violation: 0.05 Å / Maximum torsion angle constraint violation: 4.056 ° / Maximum upper distance constraint violation: 0.29 Å |
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NMR ensemble rms | Distance rms dev: 0.0342 Å / Distance rms dev error: 0.0004 Å |
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