Table 5.

Calculated deuterium quadrupolar splittings from a constrained MD simulation compared with the experimental ²H-NMR data (Marsan et al. 1999)

Site	Constrained MD splitting of methyl-pregnenediol (kHz)	Constrained MD splitting of cholesterol (kHz)	Experimental NMR splitting (kHz)
H2a	−101.5	−101.4	101.68
H2e	−66.7	−67.7	67.86
H3_1	−107.1	−106.7	107.30
H4e	−63.2	−62.3	62.68
H4a	−94.3	−93.0	94.98
H6	−7.29	−6.69	6.44
H7a	−92.9	−95.4	96.12
H7e	−91.6	−91.3	91.48
C18–CD3	−33.0	−33.8
C19–CD3	−37.5	−34.7
H1a	−104.2	−99.2
H1e	−69.4	−46.1
H8_1	−107.0	−100.3
H9_1	−112.6	−103.0
H11a	−106.4	−102.7
H11e	−50.7	−74.7
H12a	−46.4	−13.1
H12e	−103.1	−101.1
H14_1	−103.4	−100.3
H15_1	−102.1	−81.8
H15_2	−93.5	−88.9
H16_1	−17.6	−40.9
H16_2	−23.1	−27.6
H17_1	−85.7	−92.7