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. Author manuscript; available in PMC: 2010 Apr 29.
Published in final edited form as: J Am Chem Soc. 2009 Apr 29;131(16):5769–5776. doi: 10.1021/ja806578y

Figure 7.

Figure 7

Numerical simulations of 15N-15N PAR polarization transfer in an antiparallel β-(a–b) and parallel β-sheet (c–d). In (a) the spin system consists of 5 backbone nitrogens with directly bonded protons from two strands in an antiparallel β-sheet (coordinates for residues 43–45 and 53–55 from x-ray structure of GB1, PDB ID 2GI946 – see Table SI3). The spin system consists of 5 backbone nitrogens with directly bonded protons from two strands in an parallel β-sheet (coordinates from SSNMR structure of the HET-s(218–289) prion, PDB ID 2RNM2 – see Table SI4). Simulations include nitrogen and proton chemical shifts (see Table SI3 and SI4). The initial magnetization is placed on the T44N in (b) and I231N in (d). Simulations were performed at ωr/2π=20 kHz MAS and ω0H/2π=750 MHz with pN=2.7, pH=2.5.