Asparagine (Asn, N)

Overview NMR-Data [1] Asparagine:

	Atom	Atomtyp	Chemical shift[ppm]1			Random Coil chem. shift 3	Random Coil chem. shift 4
			average	standard deviation	entries2
	H	H	8.349	2.572	33343	8.40	8.37
	Hα	H	4.663	0.367	26049	4.74	5.00
	Hβ2	H	2.801	0.335	24527	2.83	2.82
	Hβ3	H	2.744	0.365	23670	2.75	2.67
	Hδ21	H	7.341	0.916	18777	7.59	7.60
	Hδ22	H	7.148	0.933	18559	6.91	6.92
	C	C	175.235	3.259	20665	175.2	173.6
	Cα	C	53.538	1.989	28933	53.1	51.3
	Cβ	C	38.702	2.026	27479	38.9	38.7
	Cγ	C	176.396	7.175	2125	177.2	177.1
	N	N	118.896	4.414	27893	118.7	119.0
	N	N	112.891	11.509	16081	112.7	112.8
proportion of proteines	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
4,4%	–		2.02	5.41		8.80	–
CAS- number	molar mass		formula	density		melting point	solubility
70-47-3 (L-Enantiomer) 2058-58-4 (D-Enantiomer) 3130-87-8 (DL– Asparagine)	132,12 g·mol−1		C4H8N2O3			234–236 °C (L– Asparagine) 182 °C (Racemat)	not good in Wasser (22 g·l−1 for 20 °C, Monohydrat)

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