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. 2020 Nov 2;11:5531. doi: 10.1038/s41467-020-19371-y

Fig. 2. Using FARFAR-NMR to determine a TAR ensemble.

Fig. 2

a Secondary structure of TAR. b–e Comparison between measured and predicted TAR RDCs for the b FARFAR-library (N = 10,000), c Anton-MD library (N = 10,000), d FARFAR-NMR (N = 20), and e Anton-MD-NMR (N = 20) ensembles. Values in parentheses denote the RDC RMSD. RDCs are color-coded according to the structural elements in a. f Definition of the three inter-helical Euler angles (αh, βh, γh) describing the relative orientation of the two helices (“Methods”). The bps of the upper and lower helices used for defining the Euler angles are highlighted in yellow. g Structural overlay of the TAR libraries and NMR refined ensembles (N = 20) (“Methods”). |βh| is the average absolute magnitude of the bend angle. h Comparison of RDC RMSD overall (blue) or bulge (red) residues for ensembles generated using different MD force fields (ff9950, CHARMM3626, ff99bsc0χOL351, and modified ff14 DESRES55), multiple simulations using a simulated annealing approach (CHARMM SA), and FARFAR.