. Author manuscript; available in PMC: 2022 Jul 13.

Published in final edited form as: J Am Soc Mass Spectrom. 2022 Apr 4;33(5):750–759. doi: 10.1021/jasms.1c00315

Table 3.

Conformation Number, Relative Energy, Mole Fraction, and the CCS Value for Carnosine (Model 4, Protonated Species)

conformation no.	relative energy (kcal/mol)	mol fraction	CCS value (Å²)
1	25.25	0.00	169.05
2	28.35	0.00	172.56
3	0.00	0.99	150.21
4	28.76	0.00	170.15
5	25.05	0.00	170.87
6	22.69	0.00	169.19
7	8.86	0.00	160.17
8	14.49	0.00	160.97
9	12.31	0.00	160.86
10	22.97	0.00	167.64
11	2.55	0.01	150.15
12	13.56	0.00	163.02