Text: This structure was determined from 2D 1H NMR techniques only using the sequence specific resonance assignment procedure, followed by NOE and J data collection, calculation bij X-plor and ...Text: This structure was determined from 2D 1H NMR techniques only using the sequence specific resonance assignment procedure, followed by NOE and J data collection, calculation bij X-plor and refinement with MSI's CVFF forcefield
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試料調製
詳細
Solution-ID
内容
溶媒系
1
1.8mMAAI, 0.05mMNaN3
90% H2O/10% D2O
2
1.8mMAAI, 0.05mMNaN3
100% D2O
試料状態
Conditions-ID
pH
圧 (kPa)
温度 (K)
1
2.95
ambient
277K
2
2.95
ambient
277K
結晶化
*PLUS
手法: other / 詳細: NMR
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NMR測定
NMRスペクトロメーター
タイプ
製造業者
モデル
磁場強度 (MHz)
Spectrometer-ID
Bruker AVANCE
Bruker
AVANCE
600
1
Bruker AMX
Bruker
AMX
500
2
Varian UNITY
Varian
UNITY
600
3
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解析
NMR software
名称
バージョン
開発者
分類
XwinNMR
2.5
Bruker
collection
VNMR
Varian
collection
X-PLOR
3.1
Nilges, M.
構造決定
NMR_Refine
98
MSI
精密化
精密化
手法: simulated annealing / ソフトェア番号: 1 詳細: restrained MD at 1000K follwed by stepwise cooling to 300K and final restrained energy optimisation
NMRアンサンブル
コンフォーマー選択の基準: structures with favorable non-bond energy,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: 20