NMR- data [1] of Proline:

 Prolin Atom Atomtyp chemical shift [ppm]1 Random Coil
chem. shift 3
Random Coil
chem. shift 4
average standard deviation entries2
H  4.389  0.89 25927  4.42  4.73
Hβ2 H  2.068  0.374 24211  2.29  2.31
Hβ3 H  1.994  0.387 23405  1.94  1.91
Hγ2 H  1.917  0.346 21989  2.02  2.01
Hγ3 H  1.891  0.36 20352  2.02  2.01
Hδ2 H  3.632  0.463 22618  3.63  3.60
Hδ3 H  3.595  0.485 21790  3.63  3.60
C C  176.671  3.653 19825  177.3  171.4
C  63.353  2.908 28773  63.3  61.5
C  31.875  1.739 27061  32.1  30.9
C  27.239  1.766 19115  27.2  27.2
C  50.31  1.888 19240  49.8  49.7
N N  135.994  35.824 946  –  –
proportion of proteins pK2 COOH pK1COOH isoelectrical
point
pK1NH2 pK2NH2
 4.6%  –  1.99  6.3  10.60  –
CAS- number molar mass formula density melting point solubility
  • 147-85-3 (L-Prolin)
  • 344-25-2 (D-Prolin)
  • 609-36-9 {Racemat [Synonyme: DL-Proline und (RS)-Proline]}
 115,13 g·mol−1  C5H9NO2  1,35–1,38 g·cm−3 (25 °C) Decomposition:
220–222°C (D– and L-type)
210°C (Racemat)
verry good in water (1500 g·l−1 at 20 °C)

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)

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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