NMR-Data [1] for Alanine:

alanin 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
H 4.25 0.448 45753 4.32 4.62
H 1.352 0.285 43360 1.39 1.35
C C 177.73 3.627 38367 177.8 175.9
C 53.163 2.087 52586 52.5 50.5
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

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