BDEs computed at the G4(MP2)-6X level of theory. C_α–H BDEs were computed directly, all other BDEs were computed using the isodesmic reaction method.

Amino acid	Position	BDE [kJ mol−1]
Ala	α	360.8
	β	424.7
Asn	α	334.0
	β	404.7
Asp−	α	352.2
	β	385.9
Asp	α	351.9
	β	393.3
	δ	458.5
Cys	α	349.7
	β	380.9
	γ	343.8
Gly	α	350.3
Leu	β	406.3
	γ	392.4
	δ	413.6
Ser	α	353.4
	β	395.2
	γ	434.1
Thr	α	351.8
	β′	437.1
	β	387.3
	γ	415.0
Val	α	369.5
	β	395.6
	γ	409.0
Ace-Ala-NMe	1	404.2
	2	445.5
	3	447.9
	4	393.4