Table 2.

Contributions to hyperfine coupling /MHz

Method	Fermicontact	Dipolarpara	Dipolarperp	Orbitalpara	Orbitalperp	Spin density
+ chitin,
− no chitin
	/MHz	/MHz	/MHz	/MHz	/MHz	α
DELFT −	−139	−533	281	332	70	0.82
DFT −	−178	−528	264	295	94
DELFT +*	−324	−558	279	262	53	0.83
DELFT+†	−380	−504	252	264	50	0.75
DFT +	−348	−545	272	291	80

Para, parallel direction; perp, perpendicular direction. +, presence of substrate; −, absence of substrate.

^*Calculated with A_iso = −208 MHz.

^†Calculated with A_iso = −262 MHz.