. Author manuscript; available in PMC: 2020 Aug 13.

Published in final edited form as: J Chem Theory Comput. 2019 Jul 10;15(8):4708–4720. doi: 10.1021/acs.jctc.9b00397

Table 2.

RMS error of Cα and C’ chemical shifts for simulated ensembles in comparison with experimental values. The values within the SHIFTX2 prediction errors were shown in italics.

		c22*	ff99SB-ILDN	ff99SB-ILDN-TIP4P-D	a99SB-disp
Cα (ppm)	Control	1.429	0.734	0.479	0.554
Cα (ppm)	Folding	0.665	0.375	0.473	0.367
C’ (ppm)	Control	0.824	0.481	0.591	0.417
C’ (ppm)	Folding	0.544	0.376	0.578	0.345