NMR- data [1] of argnine:

Isoleucin Atom Atomtyp chemical shift [ppm]1 Random Coil
chem. shift 3
Random Coil
chem. shift 4
average standard deviation entries2
H H  8.271  1.073 41937  8.00  8.06
H  4.178 1.105 32043  4.17  4.47
H  1.781  0.426 30277  1.87  1.85
Hγ12 H  1.261  0.468 27626  1.45  1.48
Hγ13 H  1.188  0.503 26587  1.16  1.16
Hγ2 H  0.767  0.313 28924  0.91  0.94
Hδ1 H  0.668  0.347 29445  0.86  0.86
C C  175.791  4.584 26908  176.4  175.0
C  61.610  2.747 37083  61.1  58.7
C  38.605  2.206 38605  38.8  38.7
Cγ1 C  27.705  2.033 23803  27.2  26.9
Cγ2 C  17.560  1.981 25321  17.4  17.1
Cδ1 C  13.476  2.418  25751  12.9  12.7
N N  121.435  6.201  39554  119.9  121.7
proportion of proteines pK2 COOH pK1COOH isoelectrical point pK1NH2 pK2NH2
 4.6%  –  2.32  5.94  9.76  –
CAS- number molar mass formula density melting point solubility
  • 73-32-5 L-Isoleucine
  • 319-78-8 D-Isoleucine
  • 443-79-8 DL-Isoleucine
  • 1509-34-8 Lallo-Isoleucine
  • 1509-35-9 Dallo-Isoleucine
 131,17 g·mol−1  C6H13NO2  284°C (decomposition) good in waterr: 40 g·l−1 (20 °C, L-Isoleucine)

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/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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