. Author manuscript; available in PMC: 2011 Dec 7.

Published in final edited form as: Phys Chem Chem Phys. 2010 Oct 8;12(45):14873–14883. doi: 10.1039/c0cp00795a

Table 1.

¹⁵N CSA parameters for each residue in ¹³C, ¹⁵N N-formyl-MLF: experimental derived from R14₂^3/5 recoupling sequences and calculated using Density Functional Theory. The experimental and simulated σ₁ and σ₂ CSA powder patterns are shown in Figure 9.

Residue	Method	δ_iso(ppm)	δ_σppm)	η_σ
Met	R14₂⁵	125.5	107±1	0.33±0.01
	R14₂³	125.5	109±1	0.32±0.01
	DFT: b3lyp/tzvp	117.3	110.4	0.40

Leu	R14₂⁵	116.2	93±1	0.34±0.01
	R14₂³	116.2	97±1	0.35±0.01
	DFT: b3lyp/tzvp	112.6	93.2	0.70

Phe	R14₂⁵	107.6	101±1	0.32±0.01
	R14₂³	107.6	101±1	0.34±0.01
	DFT: b3lyp/tzvp	103.7	97.0	0.40