Cysteine (Cys, C)

NMR-Data [1] of Cysteine:

	Atom	Atomtyp	chemical shift [ppm]1			Random Coil chem. shift 3	Random Coil chem. shift 4
			average	standard deviation	entries2
	H	H	8.378	0.70	17331	8.32 (red.) 8.43 (ox.)	8.30 (red.)
	Hα	H	4.685	1.068	15042	4.55 (red.) 4.71 (ox.)	4.81 (red.)
	Hβ2	H	3.188	7.196	14553	2.93 (red.) 3.25 (ox.)	2.93 (red.)
	Hβ3	H	3.104	6.522	14186	2.93 (red.) 2.99 (ox.)	2.85 (red.)
	Hγ	H	2.099	1.47	166
	C	C	174.843	3.529	8181	174.6 (red.) 174.6 (ox.)	173.0 (red.)
	Cα	C	58.107	3.403	11954	58.2 (red.) 55.4 (ox.)	56.4 (red.)
	Cβ	C	33.117	6.348	11347	28.0 (red.) 41.1 (ox.)	27.1 (red.)
	N	N	120.563	21.65	13164	118.8 (red.) 118.6 (ox.)	119.9 (red.)
proportion of proteines	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
2.8%	8.33 (-SH)		1.71	5.05		10.78	–
CAS- Nummer	molar mass		formula	density		melting point	solubility
52-90-4 (L-Enantiomer) 921-01-7 (D-Enantiomer) 3374-22-9 (DL-Cysteine) 52-89-1 (L-Cysteine·Hydrochlorid) 3374-22-9 (DL-Cysteine) 207121-46-8 (D-Cysteine·Hydrochlorid·Monohydrat) 7048-04-6 (L-Cystein·Hydrochloride·Monohydrat)	121,16 g·mol−1		C3H7NO2S			220–228 °C	good in water: 280 g·l−1(20 °C)  good in alcohol, acetic acid, not in ether and benzole

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