Skip to main content
. Author manuscript; available in PMC: 2022 Nov 14.
Published in final edited form as: J Phys Chem B. 2021 Oct 20;125(43):11927–11942. doi: 10.1021/acs.jpcb.1c07547

Table 4:

Backbone 3JHN,Hα Scalar Couplings (in Hz)

Residue ff99SB FB18 Experiment
SER 7.098 ± 0.005 6.687 ± 0.009 7.02
S1P 7.31 ± 0.01 6.338 ± 0.009 6.85
SEP 7.56 ± 0.02 6.06 ± 0.01 5.98
THR 7.608 ± 0.003 7.40 ± 0.02 7.35
T1P 7.623 ± 0.001 8.047 ± 0.005 7.55
TPO 7.767 ± 0.008 5.50 ± 0.02 5.23
TYR 7.45 ± 0.01 6.997 ± 0.003 7.13
Y1P 6.95 ± 0.01 5.86 ± 0.02 n/a
PTR 7.132 ± 0.008 6.686 ± 0.003 n/a