. Author manuscript; available in PMC: 2012 Dec 1.

Published in final edited form as: J Comput Chem. 2011 Sep 7;32(16):3339–3353. doi: 10.1002/jcc.21873

TABLE VII.

Vicinal Coupling Constants Within N-acetyl Side-chain

PHLB

CHEQ

Mobli^a

Expt.

{}^{3}{J_{H 2, N H}^{a}}

10.75(1.40)

10.58(1.46)

9.27

9.07

{}^{3}{J_{H 2, N H}^{c}}

10.14(1.22)

9.88(1.36)

−

9.07

{}^{3}{J_{H 1, H 2}^{b}}

12.64(0.47)

12.59(0.48)

11.02

8.46

{}^{3}{J_{H 2, H 3}^{b}}

12.53(0.52)

12.63(0.48)

11.82

10.40

{}^{3}{J_{H 2, C 7}^{c}}

3.61(0.43)

3.44(0.54)

−

3.1

{}^{3}{J_{C 1, C 7}^{c}}

1.65(0.86)

1.47(1.01)

−

1.1

{}^{3}{J_{C 3, C 7}^{c}}

0.99(0.64)

1.18(0.80)

−

1.5

{}^{3}{J_{C 2, C 8}^{c}}

1.53(0.01)

−

1.6

Simulation coupling constants calculated according to Karplus equations in ref²³

Parameters for Karplus equation obtained from ref⁸⁷

Karplus equations derived for the N-acetyl fragment based on ref⁸⁶