Alanine (Ala, A)

 NMR-Data [1] for Alanine:

	Atom	Atomtyp	Chemical Shift [ppm]1			Random Coil chem. shift 3	Random Coil chem. shift 4
			average	standard deviation	entries2
	H	H	8.193	0.658	60330	8.24	8.19
	Hα	H	4.25	0.448	45753	4.32	4.62
	Hβ	H	1.352	0.285	43360	1.39	1.35
	C	C	177.73	3.627	38367	177.8	175.9
	Cα	C	53.163	2.087	52586	52.5	50.5
	Cβ	C	19.06	2.412	49713	19.1	18.1
	N	N	123.318	6.449	56493	123.8	125.0
proportion of proteines	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
9.0%	–		2.3	6.1		9.9	–
CAS- Number	molar mass		formula	density		melting point	solubility
56-41-7 (L- Alanine) 338-69-2 (D- Alanine) 302-72-7 (DL- Alanine)	89.10 g/mol		C3H7NO2	1,42 g·cm−3		295–297 °C (decomposition)	good in water (166,5 g·kg−1 for 25 °C; 217,9 g·kg−1 for 50 °C; 285,1 g·kg−1 for 75 °C; 373,0 g·kg−1 for 100 °C)[4] bad in ethanole insoluble in diethylether

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]

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 Januar 2014)

[5] Wikipedia http://de.wikipedia.org/wiki/Alanin (las visit Januar 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