Table I.

¹H chemical shift (δ, ppm) of metabolites as detected in 1- and 2-dimensional HRMAS spectra of PA14 cells.

Entry	Metabolite	δ 1H	Assignment	PA14 (μmol/g)
1	Leucine	0.95 (d)	δ-CH3	0.40±0.05
		0.97 (d)	δ-CH3
		1.70	γ-CH
		1.72	β-CH2
		3.75	α-CH
2	Isoleucine	0.99 (d)	δ-CH3	0.15±0.03
		1.94	β-CH2
		3.75	α-CH
3	Valine	0.99 (d)	γ-CH3	0.21±0.02
		1.04 (d)	γ-CH3
		2.25	β-CH
		3.61	α-CH
4	Lactate	1.33 (d)	CH3	0.10±0.02
		4.11 (q)	CH
5	Alanine	1.48 (d)	β-CH3	0.22±0.02
		3.79 (q)	α-CH
6	Lysine	3.04 (t)	ɛ-CH2	0.21±0.03
		1.73	δ-CH2
		1.48	γ-CH2
		1.91	β-CH2
		3.79 (t)	α-CH
7	Bonded alanine	1.41	β-CH2	nd
		4.32	α-CH
8	Phospholipids	0.89	CH3	Traces
		1.27	CH2
		3.27	N+(CH3)3
9	Glutamate	2.35	γ-CH2	0.16±0.04b
		2.06, 2.15	β-CH2
		3.77 (t)	α-CH
10	Glutamine	2.48	γ-CH2	0.089a
		2.14	β-CH2
		3.79 (t)	α-CH
11	Glutathione	2.55	γ-CH2 Glu	Traces
		2.16	β-CH2 Glu
		3.80	α-CH Glu
		2.96	β-CH2 Cys
		4.57	α-CH Cys
		3.77	CH2 Gly
12	Aspartic acid	2.68, 2.82	β-CH2	nd
		3.90 (dd)	α-CH
13	Cysteine	3.05, 3.08	β-CH2	0.24±0.05b
		3.98	α-CH
14	Creatine	3.04 (s)	NCH3	Traces
		3.92 (s)	CH2
15	Acetate	1.92 (s)	CH3	0.31±0.05
16	Phospho-choline	3.21 (s)	N(CH3)3	0.04±0.01
		3.60	NCH2
17	Betaine-related- compounds	3.27	NCH3	0.45±0.03
		3.90	NCH2
18	Glycine	3.56 (s)	CH2	0.45±0.19b
19	UDP	5.98	1-CHrib	Related to N-Ac
		4.38	2-CHrib
		4.34	3-CHrib
		4.23	4-CHrib
		4.02	5-CHrib
		5.97	4-CHur
		8.11(d)	5-CHur
20	Uracil	5.80	5-CHur	Traces
		7.53	6-CHur
21	N-Ac- from PS	2.01 (s)	CH3	0.26±0.02
		2.08	CH3
		2.33
		2.39	CH2
		4.32	CH2
		4.41	CH2
		5.44	CH2
22	Citrulline	1.54	β-CH2	0.15±0.01
		1.88	γ-CH2
		3.15	δ-CH2
		3.76	α-CH
23	Tyrosine	3.06, 3.15	β-CH2	nd
		3.93 (dd)	α-CH
		6.88	Hortho
		7.18	Hmeta
24	NAD	8.21	N5 ring	Traces
		8.93	N3 ring
		9.23	N2 ring
		9.44	N6 ring
25	Phenylalanine	3.11, 3.28	β-CH2	nd
		3.98	α-CH
		7.33	Hortho
		7.38	Hpara
		7.43	Hmeta

^aone sample and

^btwo samples;

Absolute quantification is derived from one dimensional Carr-Purcell-Meiboom-Gill; concentrations are μmol/g. HRMAS, high resolution magic angle spinning. NAD, niconitamide adenine dinucleotide; UDP, uridin diphosphate; d, doublet; q, quartet; t, triplet; dd, doublet of doublet; s, singlet; nd, not determined.