The position R of the CoM of each monomer/bead was first calculated from the AA simulations using i m i (r i -R) = 0, where the sum runs over all the atoms of a monomer, and m i is the mass of the atom of position r i (Fig. ). Contributions from H 2 O were neglected, and the NMR relaxation time R 1 was calculated using Eq. ( ) (see the next subsection) together with Eqs. .