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Fig. 1 Comparison of experimental and simulated NMR relaxation rates at 278 to 298 K. Comparison of experimental and simulated NMR relaxation rates at.

Published byᾍιδης Ζάχος Modified over 5 years ago

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Presentation on theme: "Fig. 1 Comparison of experimental and simulated NMR relaxation rates at 278 to 298 K. Comparison of experimental and simulated NMR relaxation rates at."— Presentation transcript:

1 Fig. 1 Comparison of experimental and simulated NMR relaxation rates at 278 to 298 K.
Comparison of experimental and simulated NMR relaxation rates at 278 to 298 K. (A) Experimental 15N transverse spin relaxation rates R2 (gray bars) measured on Ntail at different magnetic fields (columns) and temperatures (rows) are compared with the results of simulations C3P (blue line), C4P (orange), and A4P (purple). At all temperatures and fields, simulations in TIP4P/2005 capture the dynamics of Ntail better than simulations in TIP3P water (RMSD given in figs. S4 to S6). All rates are reported in s−1. Rates at 950 MHz are not shown in the interests of space. (B) Experimental 15N longitudinal spin relaxation rates (R1) measured on Ntail at different magnetic fields (columns) and temperatures (rows) [color code as in (A)]. All simulations reproduce, at least qualitatively, the sequence dependence of R2 rates, although simulations are more accurate at room temperature than at lower temperature. All rates are reported in s−1. (C) Experimental 15N{1H} steady-state NOEs measured on Ntail at different magnetic fields (columns) and temperatures (rows) [color code as in (A)]. Simulations in TIP4P/2005 reproduce the experimental values better than C3P, at all temperatures and at all fields (RMSD given in figs. S4 to S6). Nicola Salvi et al. Sci Adv 2019;5:eaax2348 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).

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