Raw simulations data (protein only) and simulation set-up files of designed β-hairpins. More details can be found in this paper: Yunhui Ge, Brandon Kier, Niels H. Andersen and Vincent A. Voelz. Com
Data and Software Availability for the manuscript: "Effect of a low electrostatic environment on the helical structures of peptides and proteins using flexible water models. An in silico study"
SL marks single layer decamers and DL double layer decamers. The symbol * marks the mixed rat-human amylin complexes, where the first five strands are from the human amylin sequences and the last five
Rmsd between calculated and experimental backbone chemical shifts are reported. In particular, chemical shifts were calculated for C, N, HN, Cβ, and Cα atoms on structures from the equilibrium traject