タイプ: BRUKER AVANCE III / 製造業者: Bruker / モデル: AVANCE III / 磁場強度: 500 MHz
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解析
NMR software
名称
バージョン
開発者
分類
CYANA
2.1
GUNTERT, MUMENTHALERANDWUTHRICH
精密化
TopSpin
2.1
BrukerBiospin
collection
MESTRENOVA
7.0.3
MestrelabResearch
データ解析
Tinker
6
PONDER
精密化
精密化
手法: STRUCTURES WERE CALCULATED BY TORSION ANGLE DYNAMICS, SIMULATED ANNEALING. ソフトェア番号: 1 詳細: AN ENSEMBLE OF 200 STRUCTURES WAS GENERATED BY SIMULATED ANNEALING UNDER A SET OF 144 NOE DERIVED UPPER DISTANCE RESTRAINTS AND 5 3JHHA COUPLING DERIVED PHI ANGLE RESTRAINTS. 20 LOWEST ENERGY ...詳細: AN ENSEMBLE OF 200 STRUCTURES WAS GENERATED BY SIMULATED ANNEALING UNDER A SET OF 144 NOE DERIVED UPPER DISTANCE RESTRAINTS AND 5 3JHHA COUPLING DERIVED PHI ANGLE RESTRAINTS. 20 LOWEST ENERGY STRUCTURES WERE REFINED FURTHER BY ENERGY MINIMIZATION USING TINKER 6.0.
代表構造
選択基準: lowest energy
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, STRUCTURES WITH THE LOWEST ENERGY 計算したコンフォーマーの数: 200 / 登録したコンフォーマーの数: 20