Table 1. Signal assignment for N-acetylglucosamine-β(1-4)-N-acetylmuramyltetrapeptide.

Spin system	Atom name	Chemical shift 1H (ppm)	Chemical shift 13C (ppm)
β-N-acetylglucosamine	1′H; 1′C	4.544	102.987
	2′H; 2′C	3.750	58.803
	3′H; 3′C	3.431	73.035
	4′H; 4′C	3.567	76.352
	5′H; 5′C	3.434	78.804
	6′H; 6′C	3.775	63.923
	HNAc	8.410
	′C (C = O)Ac		177.519
	H; C (CH3) Ac	2.055	24.888
α-N-acetylmuramic acid	1′H; 1′C	5.222	92.903
	2′H; 2′C	3.832	56.352
	3′H; 3′C	3.878	73.683
	4′H; 4′C	3.770	79.064
	5′H; 5′C	3.873	78.102
	6′H; 6′C	3.826	62.548
	HNAc	7.906
	′C (C = O)Ac		176.847
	H; C (CH3) Ac	1.950	24.842
	H; C (CH) Laca	4.544	80.359
	H; C (CH3) Laca	1.404	20.769
	′C (C = O) Laca		177.993
β-N-acetylmuramic acid	1′H; 1′C	4.648	97.778
	2′H; 2′C	3.720	58.399
	3′H; 3′C	3.857	78.105
	4′H; 4′C	3.599	81.948
	5′H; 5′C	3.482	77.834
	6′H; 6′C	3.886	62.604
	HNAc	7.706
	′C (C = O)Ac		176.958
	H; C (CH3)Ac	1.977	24.842
	H; C (CH)Laca	4.544	80.359
	H; C (CH3)Laca	1.404	20.769
	′C (C = O)Laca		177.993
l-Ala1	HN	8.433
	αH; αC	4.329	52.685
	βH; βC	1.442	19.737
	′C (C = O)		176.735
d-Glu2	HN	8.027
	αH; αC	4.276	57.120
	βH1,2; βC	1.935; 2.125	30.912
	γH1,2; γC	2.326	34.658
	′C (C = O)B-b		176.775
	′C (C = O)S-ch		178.503
l-Ala3	HN	8.238
	αH; αC	4.279	52.702
	βH; βC	1.378	19.579
	′C (C = O)		176.776
d-Ala4	HN	7.878
	αH; αC	4.156	53.648
	βH; βC	1.315	20.270
	′C (C = O)		182.413

Notes:

^aThe chemical shifts for lactate nuclei are indistinguishable for α-and β-isomers of N-acetylmuramic acid;

^bGreen font is used to indicate the positions of the signals from the hydrolyzed bond highlighted in green in Fig. 2.