NMR-Data [1] of Aspartic Acid:

Asparaginsäure Atom Atomtyp chemical shift [ppm]1 Random Coil
chem. shift 3
Random Coil
chem. shift 4
average standard deviation entries2
H H 8.304  0.60  47956  8.34  8.31
H 4.589  0.33  36349  4.64  4.90
Hβ2 H 2.721  0.561  34073  2.72  2.72
Hβ3 H 2.67  0.568  32689  2.65  2.57
H 5.308  3.631  9  –  –
C C 176.335 3.830  30364  176.3  175.0
C 54.681  2.157 41897  54.2  52.2
C 40.891  2.032  39751  41.1  40.9
C 177.607  16.577  727  180.0  179.9
N N 120.648  4.464  45266  120.4  121.4
proportion of proteines pK2 COOH pK1COOH isoelectrical point pK1NH2 pK2NH2
 5.5%  3.65  1.88  2.85  9.60  –
CAS- Nummer molar mass formula density melting point solubility
  • 56-84-8 (LEnantiomer)
  • 1783-96-6 (D-Enantiomer)
  • 617-45-8 (DL-Aspartic acid)
 133,10 g/mol-1  C4H7NO4  270–271 °C (degradation)  bad in water (4 g·l−1 at 20 °C)

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]

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)

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