手法: TORSION ANGLE DYNAMICS, ENERGY MINIMIZATION / ソフトェア番号: 1 詳細: A TOTAL OF 4325 NOESY CROSS-PEAKS WAS ASSIGNED, INTEGRATED AND TRANSFORMED IN UPPER DISTANCE LIMITS; 23 DISTANCE CONSTRAINTS WERE DERIVED FROM 1D NOE EXPERIMENTS INVOLVING FAST RELAXING ...詳細: A TOTAL OF 4325 NOESY CROSS-PEAKS WAS ASSIGNED, INTEGRATED AND TRANSFORMED IN UPPER DISTANCE LIMITS; 23 DISTANCE CONSTRAINTS WERE DERIVED FROM 1D NOE EXPERIMENTS INVOLVING FAST RELAXING PARAMAGNETIC SHIFTED SIGNALS. TOTALLY, THEY CORRESPONDED TO 2595 UPPER DISTANCE LIMITS, OF WHICH 2145 WERE FOUND TO BE MEANINGFUL. IN ADDITION, 45 3JHNHA COUPLINGS OBTAINED FROM THE HNHA 3D SPECTRUM AND 397 PCS WERE USED FOR THE STRUCTURE CALCULATIONS.
代表構造
選択基準: minimized average structure
NMRアンサンブル
コンフォーマー選択の基準: ENERGY MINIMIZED AVERAGE STRUCTURE 登録したコンフォーマーの数: 1