TABLE 1.

¹³C NMR chemical shifts calculated with GIAO^a

Position	Wu et al 13C δ, ppm13	3 δ, ppm	Δ(3-reported), ppm	4 δ, ppm	Δ(4-reported), ppm	5 δ, ppm	Δ(5-reported), ppm	6 δ, ppm	Δ(6-reported), ppm
1	156.7	155.4	−1.3	157.0	0.3	155.4	−1.3	156.9	0.2
2	130.6	130.4	−0.2	130.0	−0.6	130.5	−0.1	130.2	−0.4
3	75.6	75.5	−0.1	76.2	0.6	75.6	0.0	76.0	0.4
4	36.3	39.9	3.6	39.2	2.9	40.0	3.7	39.2	2.9
5	45.8	49.8	4.0	46.1	0.3	49.8	4.0	46.2	0.4
6	31.0	33.4	2.4	32.5	1.5	33.4	2.4	32.5	1.5
7	175.2	176.0	0.8	176.4	1.2	176.1	0.9	176.4	1.2
8	124.3	123.5	−0.8	123.4	−0.9	123.5	−0.8	123.4	−0.9
9	158.1	157.4	−0.7	158.4	0.3	157.2	−0.9	158.2	0.1
10	84.1	83.7	−0.4	84.2	0.1	83.4	−0.7	84.0	−0.1
11	28.0	29.8	1.8	29.9	1.9	29.7	1.7	29.9	1.9
12	30.3	31.3	1.0	31.2	0.9	30.9	0.6	31.1	0.8
13	37.7	41.1	3.4	41.1	3.4	41.9	4.2	41.5	3.8
14	157.2	159.8	2.6	159.7	2.5	160.0	2.8	159.7	2.5
15	111.2	110.5	−0.7	110.4	−0.8	110.4	−0.8	110.3	−0.9
16	165.2	164.3	−0.9	164.3	−0.9	164.2	−1.0	164.2	−1.0
17	80.9	79.6	−1.3	79.6	−1.3	81.0	0.1	80.2	−0.7
18	15.8	15.3	−0.5	15.2	−0.6	14.7	−1.1	15.0	−0.8
19	28.5	27.3	−1.2	26.2	−2.3	27.0	−1.5	25.9	−2.6
20	119.8	121.3	1.5	121.1	1.3	121.9	2.1	121.4	1.6
21	141.4	140.8	−0.6	140.8	−0.6	141.2	−0.2	141.0	−0.4
22	110.0	110.2	0.2	110.2	0.2	109.6	−0.4	109.9	−0.1
23	143.3	142.0	−1.3	142.0	−1.3	141.2	−2.1	141.6	−1.7
28	23.5	24.1	0.6	22.3	−1.2	15.4	−8.1	19.2	−4.3
29	21.4	15.6	−5.8	19.2	−2.2	24.0	2.6	22.3	0.9
30	133.9	131.7	−2.2	133.0	−0.9	131.6	−2.3	133.1	−0.8
MAE			1.5		1.2		1.8		1.3
RMSD			2.0		1.5		2.5		1.7
Max			5.8		3.4		8.1		4.3
DP4		0.6%		81.8%		0.0%	17.6%

^aChemical shifts with an absolute deviation greater than 3.0 ppm are colored in red.