Dataset	Test			LH-Test
Atom type	SPARTA+	SHIFTX2	UCBShift	SPARTA+	SHIFTX2	UCBShift
H	0.51 ± 0.003	0.44 ± 0.003	0.31 ± 0.003	0.49 ± 0.004	0.49 ± 0.003	0.45 ± 0.004
Hα	0.27 ± 0.002	0.23 ± 0.003	0.19 ± 0.002	0.27 ± 0.003	0.26 ± 0.003	0.26 ± 0.003
C′	1.25 ± 0.01	1.16 ± 0.01	0.84 ± 0.01	1.16 ± 0.01	1.20 ± 0.01	1.14 ± 0.01
Cα	1.16 ± 0.01	1.05 ± 0.01	0.81 ± 0.01	1.13 ± 0.02	1.15 ± 0.01	1.09 ± 0.01
Cβ	1.35 ± 0.02	1.27 ± 0.03	1.00 ± 0.03	1.36 ± 0.05	1.37 ± 0.06	1.34 ± 0.05
N	2.72 ± 0.02	2.40 ± 0.02	1.81 ± 0.02	2.73 ± 0.02	2.73 ± 0.03	2.61 ± 0.02

^aReported SPARTA+ values from ref. 20: 0.49 ppm for H, 0.25 ppm for Hα, 1.09 ppm for C′, 0.94 ppm for Cα, 1.14 ppm for Cβ, and 2.45 ppm for N.

^bReported SHIFTX2 values from ref. 51: 0.17 ppm for H, 0.12 ppm for Hα, 0.53 ppm for C′, 0.44 ppm for Cα, 0.52 ppm for Cβ, and 1.12 ppm for N.