NMR software | 名称 | 開発者 | 分類 |
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Sparky | Goddardchemical shift assignmentSparky | Goddardデータ解析 | Sparky | Goddardpeak pickingTopSpin | Bruker Biospincollection X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Cloregeometry optimization X-PLOR NIH | Schwieters, Kuszewski, Tjandra and Clore構造決定 | Amber | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman精密化 | Amber | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman構造決定 | X-PLOR NIH | | 精密化 | | | | | | | | | | | | |
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精密化 | 手法: distance geometry, DGSA-distance geometry simulated annealing, simulated annealing, molecular dynamics ソフトェア番号: 1 |
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NMR constraints | NA alpha-angle constraints total count: 0 / NA beta-angle constraints total count: 0 / NA chi-angle constraints total count: 12 / NA delta-angle constraints total count: 0 / NA epsilon-angle constraints total count: 0 / NA gamma-angle constraints total count: 0 / NA other-angle constraints total count: 0 / NA sugar pucker constraints total count: 0 / NOE constraints total: 581 / NOE intraresidue total count: 406 / NOE long range total count: 70 / NOE medium range total count: 70 / NOE sequential total count: 105 / Hydrogen bond constraints total count: 2 |
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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: 100 / 登録したコンフォーマーの数: 10 / Maximum lower distance constraint violation: 0.001 Å / Maximum upper distance constraint violation: 0.33 Å / 代表コンフォーマー: 1 |
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NMR ensemble rms | Distance rms dev: 0.013 Å |
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