NMR- data [1] of leucine:

Leucin Atom Atomtyp chemical shift [ppm]1 Random Coil
chem. shift 3
Random Coil
chem. shift 4
average σ5 entries2
H H  8.225  0.795  69195  8.16  8.14
H  4.310  0.691  52733  4.34  4.63
Hβ2 H  1.607  0.366  48651  1.62  1.64
Hβ3 H  1.518  0.382  46600  1.62  1.64
H  1.503  0.346  43475  1.59  1.57
Hδ1 H  0.747  0.345  48387  0.92  0.93
Hδ2 H  0.725  0.374  42840  0.87  0.93
C C  176.977  3.650  44207  177.6  175.7
C  55.646  2.255  60917  55.1  53.1
C  42.289  2.039  57258  42.4  41.7
C  26.809  1.521  36918  26.9  27.1
Cδ1 C  24.704  2.028  40990  24.9  25.1
Cδ2 C  24.103  2.109  39113  23.3  23.3
N N  122.003 8.978  64938  121.8  122.6
proportion of proteines pK2 COOH pK1COOH isoelectrical
point
pK1NH2 pK2NH2
 7.5%  –  2.4  5.98  9.6
CAS- number molar mass formula density melting point solubility
  • 61-90-5 (L-Enantiomere)
  • 328-38-1 (D-Enantiomere)
  • 328-39-2 (Racemat)
 131,18 g·mol−1  C6H13NO2  1,29 g·cm−3  293–295 °C
  • bad for water (24 g·l−1 at 20 °C)
  • not soluble in ethanol and diethylether

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]

5 standard deviation


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

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