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. 2009 Aug 7;5(8):e1000452. doi: 10.1371/journal.pcbi.1000452

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Marinelli et al.

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.

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Panel A: correlation between experimental and calculated protons CSD for the cluster 1 (black circles), the lowest free energy bin (empty circles), and the ensemble obtained from a simulation started from the NMR structure at 282 K (black squares) and 300 K (empty squares). The continuous and dashed lines are obtained from a linear regression on the black circles and the squares, respectively. The thin dashed line corresponds to a proportionality factor of 1 between experiment and theory. Panel B: correlation between protons ring current shift temperature derivative and the corresponding ring current shift value evaluated at 298 K. Results are shown for protons (empty circles) and side chain protons (black circles). Ring current shift temperature derivative is calculated as a finite difference between 298 and 303 K using the chemical shift temperature extrapolation obtained using Eq. 9 and 10.

Inline graphic — Panel A: correlation between experimental and calculated protons CSD for the cluster 1 (black circles), the lowest free energy bin (empty circles), and the ensemble obtained from a simulation started from the NMR structure at 282 K (black squares) and 300 K (empty squares). The continuous and dashed lines are obtained from a linear regression on the black circles and the squares, respectively. The thin dashed line corresponds to a proportionality factor of 1 between experiment and theory. Panel B: correlation between protons ring current shift temperature derivative and the corresponding ring current shift value evaluated at 298 K. Results are shown for protons (empty circles) and side chain protons (black circles). Ring current shift temperature derivative is calculated as a finite difference between 298 and 303 K using the chemical shift temperature extrapolation obtained using Eq. 9 and 10.