Table 3.

Average ³J_HN‐Hα Couplings and Nearest‐Neighbor Corrections

X	<3J(X)>a [Hz]	<δ3J(X‐)>b [Hz]	<δ3J(‐X)>c [Hz]	<3J(X)>ANN d [Hz]
A	5.81	−0.07	0.00	5.83
C	7.02	0.17	0.01	7.15
D	6.89	0.02	0.04	6.98
E	6.55	−0.15	−0.10	6.57
F	7.23	0.50	0.34	7.11
G	‐	0.04	0.18
H	7.24	−0.01	0.00	7.34
I	7.60	0.17	0.03	7.26
K	6.70	−0.14	−0.24	6.71
L	6.86	0.25	0.05	6.89
M	6.88	−0.03	−0.22	6.94
N	7.33	−0.03	−0.04	7.32
P	‐	−0.22	0.02
Q	6.99	−0.24	−0.15	6.73
R	6.96	−0.09	−0.23	6.66
S	6.83	−0.05	−0.03	6.40
T	7.59	0.01	−0.10	7.22
V	7.73	0.06	−0.08	7.16
W	6.81	0.41	0.38	6.44
Y	7.17	0.44	0.30	6.74

^aAverage ³J _HN‐Hα couplings calculated from Eq (2) over all residues of type X in the coil library.

^bAverage correction from the preceding residue to ³J _HN‐Hα couplings (Eq. (3)) for all residues in the coil library which have a preceding residue of type X.

^cAverage correction from the following residue to ³J _HN‐Hα couplings (Eq. (3)) for all residues in the coil library which have a following residue of type X.

^dCalculated average ³J _HN‐Hα coupling constant A_X in Eq (4). Coefficients used for Eq. (4) are c_PPII = −1.13, c_β = 1.28, c_αR = −0.16, c_β‐I = 0.92, c_αL = −0.97, and c_other = 0.07.