Figure 7.

Simulated spectra of glycine protons (G34), with different sets of spins included. The simulated spectra in (A–C) were for the 1200 MHz magnet with 100 kHz MAS. In (A), the closest 3 to 12 spins from pdb 2N70 were included stepwise (details in the Supplementary Materials Table S3). In B and C, two additional protons were added to fill a void near the G34 Hα protons. In (B), these additional protons had chemical shift offsets of 4.6 ppm, whereas in (C), chemical shift offsets were set according to a DFT calculation (details in the Supplementary Materials). In (D), the full linewidth at half max (FWHM) of the amide proton is shown for four fields and MAS frequencies, with units of Hz. 12 spins were simulated. In (E), the same linewidths are shown in ppm. Panel (F) shows the sensitivity of the amide proton to magic angle misset. 12 spins were simulated at a spinning frequency of 100 kHz, for the indicated spectrometer frequencies. For (A–E), 32 Hz Lorentzian line broadening was applied, and for (F), 16 Hz was applied, since the panel represents the linewidth in a spin echo.