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Calculation of GTP, GppNHp, and GppCH2p protonation. A and B, we calculated protonated and deprotonated NMR (A) and IR spectra (B) of Ras·GTP, Ras·GppNHp, and Ras·GppCH2p. The depicted γ protonations correspond to γ2 in Fig. 1 similarly to Ref. 24. Protonation always caused deviation from the experimental values. Protonated Ras·GppCH2p always deprotonated during the calculations (asterisks).
