. Author manuscript; available in PMC: 2022 May 1.

Published in final edited form as: NMR Biomed. 2019 Oct 28:e4199. doi: 10.1002/nbm.4199

Table 1.

Lys coupling system used for simulations. Derived for ref²⁷ from human plasma samples at 25°C and pH 7.2.

Spin	Chemical shift (ppm)	J-couplings(Hz)	Connectivity
²CH	3.746	6.09	2–3
		6.09	2–3’
³CH₂	1.881	−15.27	3–3’
		5.67	3–4
		10.51	3–4’
^3’CH₂	1.898	10.13	3’−4
		6.1	3’−4’
⁴CH₂	1.431	−12	4–4’
		6	4–5
		8	4–5’
^4’CH₂	1.4929	10	4’−5
		6	4’−5’
⁵CH₂	1.712	−12	5–5’
		6	5–6
		8	5–6’
^5’CH₂	1.713	10	5’−6
		6.5	5’−6’
⁶CH₂	3.018	−10	6–6’
^6’CH₂	3.0198