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(a) NMR HSQC spectrum23 of G→A peptide measured at 15°C, where three A15 trimers (t1A15, t2A15, and t3A15) are downfield shifted in the amide proton dimension relative to A15 monomer (mA15). (b) The AF-QMMM (black) and SHIFTX2 (red) calculations of chemical shifts on the 400 snapshots along 20-ns-long MD simulations of the G→A peptide in the trimer state.
