. Author manuscript; available in PMC: 2014 Dec 10.

Published in final edited form as: J Chem Theory Comput. 2013 Dec 10;9(12):5430–5449. doi: 10.1021/ct400781b

Table 8.

Combined RMS differences between calculated and experimental chemical shifts for ubiquitin (1UBQ), protein GB3 (1MJC) and cold shock protein A (1P7E) with the C36 additive and Drude force fields. Number of each nuclei used in the RMS difference calculations is listed.

Nucleus	# of Nuclei	RMSD (ppm)
		C36	Drude
N	192	2.50	3.21
Cα	201	0.76	1.03
Cβ	180	1.01	1.21
C′	141	0.95	0.98
H	193	0.41	0.47
Hα	201	0.23	0.30
all C	522	0.90	1.08
all H	394	0.33	0.39