NMR software | 名称 | バージョン | 開発者 | 分類 |
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CYANA | 2.1 | Guntert, Mumenthaler and Wuthrichgeometry optimizationSparky | 3.14 | Goddardchemical shift assignmentSparky | 3.14 | Goddardデータ解析 | CYANA | 2.1 | Guntert, Mumenthaler and Wuthrich精密化 | | | | | | |
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精密化 | 手法: DGSA-distance geometry simulated annealing / ソフトェア番号: 1 |
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NMR constraints | NA alpha-angle constraints total count: 4 / NA beta-angle constraints total count: 4 / NA chi-angle constraints total count: 8 / NA delta-angle constraints total count: 6 / NA epsilon-angle constraints total count: 4 / NA gamma-angle constraints total count: 4 / NA other-angle constraints total count: 0 / NA sugar pucker constraints total count: 0 / NOE constraints total: 118 / NOE long range total count: 64 |
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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 | Average torsion angle constraint violation: 2.05 ° 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: 1000 / 登録したコンフォーマーの数: 18 / Maximum lower distance constraint violation: 0.28 Å / Maximum torsion angle constraint violation: 6.6 ° / Maximum upper distance constraint violation: 0.28 Å |
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NMR ensemble rms | Distance rms dev: 0.0202 Å / Distance rms dev error: 0.0047 Å |
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