NMR- data [1] of tyrosine:

Tyrosin Atom Atomtyp chemical shift [ppm]1 Random Coil
chem. shift3		 Random Coil
chem. shift4
average standard deviation entries2
H H  8.304 0.739 25862  8.12  8.10
Hα H  4.615 0.569 19854  4.55  4.84
Hβ2 H  2.893 0.487 18588  3.03  3.05
Hβ3 H  2.831 0.505 18171  2.98  2.89
Hδ1 H  6.913 0.387 16267  7.14  7.15
Hδ2 H  6.911 0.394 13742  7.14  7.15
Hε1 H  6.69 0.319 15485  6.84  6.86
Hε2 H  6.689 0.330 13214  6.84  6.86
Hη H  9.162 2.201 363  –  –
C C  175.316 4.705 15592  175.9  174.8
Cα C  58.127 2.613 21816  57.9  55.8
Cβ C  39.324 2.729 20343  38.8  38.3
Cγ C  128.403  12.173  266  130.6  130.7
Cδ1 C  132.866  16.948 9563  133.3  133.5
Cδ2 C  133.072  20.211 6542  133.3  133.5
Cε1 C  117.734 3.795 9490  118.2  118.2
Cε2 C  117.779 3.031 6493  118.2  118.2
Cζ C  154.991  16.034  216  157.3  157.3
N N  120.877  14.047 23572  120.3  120.8
proportion in proteins pK2 COOH pK1COOH isoelectrical point pK1NH2 pK2NH2
 3.5%  10.07 (Ph-OH)  2.20  5.66  9.11  –
CAS- number molar mass formula density melting point solubility
  • 60-18-4 (L-Tyrosine)
  • 556-02-5 (D-Tyrosine)
  • 556-40-6 (DL-Tyrosine)
  181.19 g·mol−1  C9H11NO3  1.46 g·cm−3 (25 °C) 342–344 °C (decomposition)
  • good in acids and bases
  • bad in water (0.38 g·l−1 at 20 °C)
  • unsoluble in Ethanol, Ether and Aceton

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/Alanin (las visit Januar 2014)proportion of proteinsproportion of proteins

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

Posted by Steffen on 12. April 2017 at 10:02 AM under NMR, Spectroscopy.
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