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. 2019 Sep 24;6:83. doi: 10.3389/fmolb.2019.00083

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Copyright © 2019 Salnikov, Aisenbrey, Pokrandt, Brügger and Bechinger.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Simulations of ¹⁵N-DQB1 solid-state NMR spectra. When the DQB1 helix exhibits a tilt/pitch angular pair of 22°/135° with a range of alignments in slow exchange spectral line shapes and chemical shifts are observed which approximate the experimental spectra of Figures 1C,D, 2A (shown in gray). The Gaussian distribution of alignments exhibits a SD of 1° for the tilt and 35° for the pitch to reproduce the experimental spectra of 1 mole% DQB1 (A–C) or 45° for the experimental spectra of 2 mole% DQB1 (D–F), respectively. (B,E) compare to the experimental spectra of ¹⁵N-L15, (C) to that of ¹⁵N-V14. The alignments that entered the simulation are shown in the contour plots (A,D) by the green ellipses.