Aspartic Acid (Asp, D)

NMR-Data [1] of Aspartic Acid:

	Atom	Atomtyp	chemical shift [ppm]1			Random Coil chem. shift 3	Random Coil chem. shift 4
			average	standard deviation	entries2
	H	H	8.304	0.60	47956	8.34	8.31
	Hα	H	4.589	0.33	36349	4.64	4.90
	Hβ2	H	2.721	0.561	34073	2.72	2.72
	Hβ3	H	2.67	0.568	32689	2.65	2.57
	Hδ	H	5.308	3.631	9	–	–
	C	C	176.335	3.830	30364	176.3	175.0
	Cα	C	54.681	2.157	41897	54.2	52.2
	Cβ	C	40.891	2.032	39751	41.1	40.9
	Cγ	C	177.607	16.577	727	180.0	179.9
	N	N	120.648	4.464	45266	120.4	121.4
proportion of proteines	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
5.5%	3.65		1.88	2.85		9.60	–
CAS- Nummer	molar mass		formula	density		melting point	solubility
56-84-8 (L–Enantiomer) 1783-96-6 (D-Enantiomer) 617-45-8 (DL-Aspartic acid)	133,10 g/mol-1		C4H7NO4			270–271 °C (degradation)	bad in water (4 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/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