NMR- data [1] of tryptophan:

Tryptophan Atom Atomtyp chemical shift [ppm]1 Random Coil
chem. shift 3		 Random Coil
chem. shift 4
average standard deviatiom entries2
H H  8.28 0.93 10154  8.25  8.09
Hα H  4.682 0.54 7779  4.66  4.99
Hβ2 H  3.174 0,355 7384  3.29  3.32
Hβ3 H  3.112 0.374 7181  3.27  3.16
Hδ1 H  7.126 0,365 6628  7.27  7.25
Hε1 H  10.074 0.718 7182  –  –
Hε3 H  7.284 0.536 5849  7.65  7.69
Hζ2 H  7.26 0.43 6270  7.50  7.51
Hζ3 H  6.836 0.497 5657  7.18  7.19
Hη2 H  6.943 0.478 5797  7.25  7.27
C C  176.127 3.89 6074  176.1  174.8
Cα C  57.707 2.987 8367  57.5  55.7
Cβ C  30.10 2.941 7908  29.6  28.9
Cγ C  109.96 8.958 205  111.2  111.3
Cδ1 C  126.283 4.345 4114  127.4  127.3
Cδ2 C  128.394 2.94 141  129.5  129.6
Cε2 C  138.222 6.987 178  138.7  138.8
Cε3 C  120.128 5.224 3486  122.2  122.2
Cζ2 C  114.032 4.254 3943  114.7  114.7
Cζ3 C  121.095 4.868 3524  124.8  124.8
Cη2 C  123.516 5.066 3680  121.0  120.9
N N  121.664 4.846 9099  121.3  122.2
Nε1 N  129.214 3.909 5795  –  –
proportion in proteins pK2 COOH pK1COOH isoelectrical
point		 pK1NH2 pK2NH2
 1.1%  –  2.15  5.64  9.12  –
CAS- number molar Mass formula density melting point solubility
  • 73-22-3 (L-Tryptophan)
  • 153-94-6 (D-Tryptophan)
  • 54-12-6 (DL-Tryptophan)
  204,23 g·mol−1  C11H12N2O2
  • 290−295 °C (decomposition)
  • 257 °C (Hydrochlorid)
  • bad in cold water (10 g·l−1 at 20 °C,
    13,4 g·l−1 bei 25 °C) , better in hot water
  • bad in cold Ethanol, better in warm Ethanol
  • unsoluble in Chloroform

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 9:38 AM under NMR, Spectroscopy.
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