Phenylalanine (Phe, F)

NMR- data [1] of phenylalanine:

	Atom	Atomtyp	chemical shift [ppm]1			Random Coil chem. shift 3	Random Coil chem. shift 4
			average	standard deviation	entries2
	H	H	8.349	1.212	30015	8.30	8.13
	Hα	H	4.621	0.684	22810	4.62	4.90
	Hβ2	H	2.99	0.385	21407	3.14	3.14
	Hβ3	H	2.931	0.408	20858	3.04	2.97
	Hδ1	H	7.034	0.417	18211	7.28	7.29
	Hδ2	H	7.031	0.435	15323	7.28	7.29
	Hε1	H	7.054	0.48	16002	7.38	7.38
	Hε2	H	7.052	0.473	13675	7.38	7.38
	Hζ	H	6.992	0.768	11439	7.32	7.32
	C	C	175.439	3.422	18932	175.8	174.4
	Cα	C	58.109	2.653	26056	57.7	55.6
	Cβ	C	39.978	2.348	24594	39.6	39.1
	Cγ	C	137.226	12.244	286	138.9	138.9
	Cδ1	C	131.374	7.418	10505	131.9	132.1
	Cδ2	C	131.393	8.320	7641	131.9	132.1
	Cε1	C	130.467	4.353	9190	131.5	131.4
	Cε2	C	130.538	3.899	6691	131.5	131.4
	Cζ	C	129.041	3.754	7065	129.9	129.9
	N	N	120.382	4.868	28025	120.3	120.9
proportion of proteins	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
3.5%	–		2.58	5.84		9.24	–
CAS- number	molar mass		formula	density		melting point	solubility
63-91-2 (L-Enantiomer) 673-06-3 (D-Enantiomer) 150-30-1 (DL-Racemat)	165,19 g·mol−1		C9H11NO2			275–283 °C (decomposition)	bad in water (27 g·l−1 at 20 °C), Methanol and Ethanol

¹ Depending on the type of atom it was ¹H, ¹³C or ¹⁵N chemical shift. ¹H und ¹³C relative to TMS and ¹⁵N relative to liquid ammonia

² Number of individual chemical shift data for averaging according to [2]

³ with Alanine as neighborhood in the hexapeptide Gly-Gly-X-Ala-Gly-Gly [3]

⁴ with Proline as neighborhood in the hexapeptide Gly-Gly-X-Pro-Gly-Gly [3]

⁵ standard deviation

3D- Modell

sources:

[1] “BioMagResBank”, Eldon L. Ulrich; Hideo Akutsu; Jurgen F. Doreleijers; Yoko Harano; Yannis E. Ioannidis; Jundong Lin; Miron Livny; Steve Mading; Dimitri Maziuk; Zachary Miller; Eiichi Nakatani; Christopher F. Schulte; David E. Tolmie; R. Kent Wenger; Hongyang Yao; John L. Markley; Nucleic Acids Research 36, D402-D408 (2008) doi: 10.1093/nar/gkm957

[2] http://www.bmrb.wisc.edu/ last visit march 2017

[3] David S. Wishart, Colin G. Bigam, Arne Holm, Robert S. Hodges, Brian D. Sykes; Journal of Biomolecular NMR
January 1995, Volume 5, Issue 1, pp 67-81 doi:10.1007/BF00227471

[4] Wikipedia http://de.wikipedia.org/wiki/Aminos%C3%A4uren (last visit january 2014)

[5] Wikipedia http://de.wikipedia.org/wiki/Asparagin (last visit january 2014)

3D Mol: Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829