Table 2.

Experimentally measured and simulated mass distributions (mol %) of amino acid fragments

Fragment		M+0	M+1	M+2	M+3	M+4	M+5	M+6	M+7	M+8	M+9
Val-159	measa	61.9 ± 0.6	5.3 ± 0.6	27.6 ± 0.5	2.1 ± 0.4	3.1 ± 0.4
	simb	62.2	5.6	27.9	1.2	3.1
Val-85	meas	61.7 ± 0.5	6.0 ± 0.6	27.8 ± 0.5	1.4 ± 0.4	3.1 ± 0.4
	sim	62.2	5.6	27.9	1.2	3.1
Val-57	meas	59.6 ± 0.6	7.5 ± 0.5	16.4 ± 0.7	12.9 ± 0.6	1.1 ± 0.4	2.6 ± 0.4
	sim	59.5	7.5	16.1	13.1	1.1	2.7
Gly-85	meas	80.9 ± 0.5	19.2 ± 0.5
	sim	80.6	19.4
Gly-57	meas	77.8 ± 0.5	5.6 ±0.5	16.7 ± 0.4
	sim	77.9	5.6	16.5
Ala-85	meas	78.7 ± 0.5	3.6 ± 0.6	17.8 ± 0.5
	sim	78.9	3.5	17.6
Ala-57	meas	75.0 ± 0.8	6.2 ± 0.8	3.7 ± 0.8	15.1 ± 0.7
	sim	75.5	6.1	3.4	15.1
Glu-159 R	meas	58.1 ±0.7	13.5 ± 1.1	23.3 ± 0.7	2.9 ± 0.5	2.2 ± 0.4
	sim	58.2	13.4	23.4	2.8	2.2
Glu-85 R	meas	58.1 ± 0.8	13.6 ± 1.2	23.4 ± 0.7	2.7 ± 0.5	2.1 ± 0.4
	sim	58.2	13.4	23.4	2.8	2.2
Glu-57 R	meas	51.9 ± 0.7	15.3 ± 0.8	21.4 ±0.4	8.1 ± 0.4	2.3 ± 0.4	1.1 ± 0.4
	sim	52.1	15.1	21.5	7.9	2.3	1.0
Asp-159 R	meas	65.7 ± 0.6	16.1 ± 0.7	11.9 ± 0.4	6.2 ± 0.5
	sim	66.1	16.2	11.8	5.9
Asp-57 R	meas	60.7 ± 0.5	16.5 ± 0.5	10.6 ± 0.6	9.6 ± 0.5	2.7 ± 0.4
	sim	60.9	16.5	10.4	9.7	2.5
Asp-15 R	meas	60.8 ± 0.6	16.3 ± 0.5	10.6 ± 0.6	9.6 ± 0.5	2.8 ± 0.5
	sim	60.9	16.5	10.4	9.7	2.5
Met-159	meas	53.6 ± 0.5	25.8 ± 0.5	12.7 ± 0.5	6.9 ± 0.5	1.1 ± 0.4
	sim	53.3	25.9	12.6	7.0	1.1
Met-85	meas	53.2 ± 1.0	25.8 ± 0.6	12.8 ± 0.5	7.0 ± 0.6	1.2 ± 0.7
	sim	53.3	25.9	12.6	7.0	1.1
Met-57	meas	49.2 ± 0.6	24.9 ± 0.6	11.6 ± 0.5	9.8 ± 0.5	4.0 ± 0.5	0.5 ± 0.4
	sim	49.1	25.1	11.6	9.8	3.9	0.5
Leu-159	meas	50.5 ± 0.5	15.9 ± 0.6	23.9 ± 0.5	6.3 ± 0.4	2.9 ± 0.4	0.6 ± 0.4
	sim	50.1	16.6	23.6	6.4	2.7	0.6
Leu-85	meas	50.3 ± 0.5	16.4 ± 0.5	23.7 ± 0.5	6.3 ± 0.4	2.8 ± 0.4	0.6 ±0.4
	sim	50.1	16.6	23.6	6.4	2.7	0.6
Ile-159	meas	52.0 ± 0.5	15.1 ± 0.7	21.7 ± 0.4	7.9 ± 0.5	2.3 ± 0.4	1.0 ± 0.4
	sim	52.1	15.3	21.5	7.9	2.3	1.0
Ile-85	meas	51.5 ± 0.5	15.5 ± 0.7	21.7 ± 0.4	8.0 ± 0.4	2.3 ± 0.4	1.0 ± 0.4
	sim	52.1	15.3	21.5	7.9	2.3	1.0
Pro-159	meas	58.8 ± 0.7	13.3 ± 1.1	23.1 ± 0.7	2.6 ± 0.5	2.1 ±0.5
	sim	58.2	13.4	23.4	2.8	2.2
Ser-159 R	meas	77.5 ± 0.7	6.2 ± 0.8	16.3 ± 0.7
	sim	78.3	4.7	17.0
Ser-85 R	meas	77.4 ± 0.8	6.2 ± 0.9	16.4 ± 0.7
	sim	78.3	4.7	17.0
Ser-57 R	meas	75.0 ± 0.5	6.1 ± 0.5	3.7 ± 0.5	15.2 ± 0.5
	sim	75.7	5.7	3.4	15.2
Thr-85 R	meas	66.0 ± 0.5	16.4 ± 0.7	11.7 ± 0.5	5.9 ± 0.5
	sim	66.0	16.4	11.8	5.8
Thr-57	meas	61.0 ± 0.5	16.5 ± 0.6	10.3 ± 0.5	9.5 ± 0.5	2.7 ± 0.4
	sim	60.8	16.6	10.5	9.6	2.5
Thr-57 R	meas	60.6 ± 0.5	16.7 ± 0.5	10.5 ± 0.6	9.6 ± 0.5	2.6 ± 0.4
	sim	60.8	16.6	10.5	9.6	2.5
Phe-159	meas	43.6 ± 0.7	10.7 ± 0.7	20.9 ± 0.7	9.5 ± 0.7	8.8 ± 0.7	3.1 ± 0.7	2.7 ± 0.7	0.4 ± 0.7	0.3 ± 0.7
	sim	43.4	11.3	19.9	9.3	9.1	3.4	2.9	0.4	0.3
Phe-85	meas	43.4 ± 0.7	10.8 ± 0.7	21.0 ± 0.7	9.4 ± 0.7	8.7 ± 0.7	3.1 ±0.7	2.6 ± 0.7	0.3 ± 0.7	0.6 ± 0.7
	sim	43.4	11.3	19.9	9.3	9.1	3.4	2.9	0.4	0.3
Phe-57	meas	42.4 ± 0.5	11.3 ± 0.4	12.3 ± 0.4	16.7 ± 0.4	8.5 ± 0.4	4.1 ± 0.4	2.9 ± 0.4	1.3 ± 0.4	0.3 ± 0.4	0.3 ± 0.4
	sim	42.0	11.6	12.1	16.1	9.0	4.2	3.0	1.4	0.4	0.3
Lys-159 R	meas	51.9 ± 0.8	15.5 ± 1.1	21.6 ± 0.7	7.9 ± 0.7	2.2 ± 0.7	1.1 ± 0.7
	sim	50.1	17.8	21.8	7.2	2.3	0.7

^ameas are the values measured experimentally, reported as mean ± experimental error. The mass distributions are corrected for naturally occuring isotopes.

^bsim are the values simulated by the isotope model, reported for the lowest objective (56.4)