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Calculated NMR observables in simulations of Aβ40 starting from the PDB structure and the extended structure. (A) Cα chemical shifts. (B) Time-dependent RMS error of Cα chemical shifts. (C) 3JHNHa scalar couplings. (D) Time-dependent RMS error of 3JHNHa scalar couplings. The standard errors of the mean of the residual chemical shifts and scalar couplings are very small and are not shown for the sake of clarity of the figures.
