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. Author manuscript; available in PMC: 2014 Jul 25.
Published in final edited form as: J Chem Theory Comput. 2013 Jul 25;9(9):4046–4063. doi: 10.1021/ct4003702

Table 6.

Comparison (RMSD) of J-coupling values (Hz) from AMOEBA simulations and experiments for BPTI, GB3, ubiquitin and lysozyme.

BPTI GB3 Ubiquitin Lysozyme
AMOEBA 1.741 1.44 1.41 2.23
AMBER FF99SB138 1.779 1.48 1.89 2.60
AMBER FF99SB-ILDN138 1.448 0.89 1.43 2.12

Results from the Amber ff99SB force field, and the refined Amber ff99SB-ILDN force field are included for comparison.