NMR software | 名称 | バージョン | 開発者 | 分類 |
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Amber | 11 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman構造決定 | Amber | 11 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman精密化 | Amber | 11 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollmanデータ解析 | NMRPipe | | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax解析 | Sparky | | Goddardchemical shift assignmentSparky | | Goddardpeak pickingVnmrJ | | Agilent Technologiescollection | | | | | | | | | |
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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: 0 / NA beta-angle constraints total count: 0 / NA chi-angle constraints total count: 25 / NA delta-angle constraints total count: 0 / NA epsilon-angle constraints total count: 24 / NA gamma-angle constraints total count: 0 / NA other-angle constraints total count: 0 / NA sugar pucker constraints total count: 12 / NOE constraints total: 250 / NOE intraresidue total count: 143 / NOE long range total count: 27 / NOE medium range total count: 24 / NOE sequential total count: 54 / Hydrogen bond constraints total count: 0 |
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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: 2.804 ° 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: 100 / 登録したコンフォーマーの数: 10 / Maximum lower distance constraint violation: 0.176 Å / Maximum torsion angle constraint violation: 4.274 ° / Maximum upper distance constraint violation: 0.109 Å / 代表コンフォーマー: 1 |
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NMR ensemble rms | Distance rms dev: 0.083 Å / Distance rms dev error: 0.029 Å |
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