Overview NMR-Data [1] Asparagine:

asparagin Atom Atomtyp Chemical shift[ppm]1 Random Coil
chem. shift 3
Random Coil
chem. shift 4
average standard deviation entries2
H H 8.349  2.572  33343  8.40  8.37
H 4.663  0.367  26049  4.74  5.00
Hβ2 H 2.801  0.335  24527  2.83  2.82
Hβ3 H 2.744  0.365  23670  2.75  2.67
Hδ21 H 7.341  0.916  18777  7.59  7.60
Hδ22 H 7.148  0.933  18559  6.91  6.92
C C 175.235 3.259  20665  175.2  173.6
C 53.538 1.989  28933  53.1  51.3
C 38.702  2.026  27479  38.9  38.7
C 176.396  7.175 2125  177.2  177.1
N N 118.896  4.414  27893  118.7  119.0
N N 112.891 11.509  16081  112.7  112.8
proportion of proteines pK2 COOH pK1COOH
isoelectrical point
pK1NH2 pK2NH2
 4,4%  –  2.02  5.41  8.80  –
CAS- number molar mass formula density melting point solubility
  • 70-47-3 (L-Enantiomer)
  • 2058-58-4 (D-Enantiomer)
  • 3130-87-8 (DL– Asparagine)
 132,12 g·mol−1  C4H8N2O3
  • 234–236 °C (L– Asparagine)
  • 182 °C (Racemat)
 not good in Wasser (22 g·l−1 for 20 °C, Monohydrat)

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 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