NMR- data [1] of threonine:

Threonin Atom Atomtyp chemical shift [ppm]1 Random Coil
chem. shift3		 Random Coil
chem. shift 4
average standard deviation entrie2
H H  8.244 1.139 44831  8.15  8.15
Hα H  4.458 0.556 34443  4.35  4.61
Hβ H  4.172 0.837 31798  4.24  4.11
Hγ1 H  5.311 1.322 1227  –  –
Hγ2 H  1.139 0.331 31493  1.21  1.23
C C  174.464 4.246 27922  174.7  173.2
Cα C  62.245 2.658 38914  61.8  59.8
Cβ C  69.599 6.601 36242  69.8  69.8
Cγ2 C  21.591 1.984 25736  21.5  21.4
N N  115.489 6.833 41840  113.6  116.0
proportion in proteins pK2 COOH pK1COOH isoelectrical
point		 pK1NH2 pK2NH2
 6.0%  –  2.1  5.6  9.12  –
CAS- number molar mass formula density melting point solubility
  • 72-19-5 (L-Threonine)
  • 632-20-2 (D-Threonine)
  • 80-68-2 (DL-Threonine)
  • 28954-12-3 (L–allo-Threonine)
  • 24830-94-2 (D–allo-Threonine)
  119,12 g·mol−1  C4H9NO3  255–257 °C (decomposition)(L-Threonine)  not good in water (90 g·l−1 at 20 °C), unsoluble in organic solvents

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 8:59 AM under NMR, Spectroscopy.
Tags: , ,
Comment on this post.