Serine (Ser, S)

NMR- data [1] of serine:

	Atom	Atomtyp	chemical shift [ppm]1			Random Coil chem. shift 3	Random Coil chem. shift 4
			Mittelwert	Standardabweichung	Datenbasis2
	H	H	8.279	0.615	50449	8.31	8.26
	Hα	H	4.483	0.497	39760	4.47	4.78
	Hβ2	H	3.868	0.279	36618	3.89	3.85
	Hβ3	H	3.841	0.296	33894	3.87	3.85
	Hγ	H	5.518	1.205	678
	C	C	174.601	3.204	32500	174.6	173.1
	Cα	C	58.716	2.219	45339	58.3	56.4
	Cβ	C	63.713	5.383	42264	63.8	63.3
	N	N	116.28	3.93	42792	115.7	116.6
proportion of proteins	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
7.1%	–		2.21	5.68		9.15	–
CAS- number	molar mass		formula	density		melting point	solubility
56-45-1 (L-Serine) 312-84-5 (D-Serine) 302-84-1 (DL-Serine)	105,09 g·mol−1		C3H7NO3			215–225 °C	good in water (360 g·l−1 at 20 °C) not soluble  in diethylether and ethanol

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