Leucine (Leu, L)

NMR- data [1] of leucine:

	Atom	Atomtyp	chemical shift [ppm]1			Random Coil chem. shift 3	Random Coil chem. shift 4
			average	σ5	entries2
	H	H	8.225	0.795	69195	8.16	8.14
	Hα	H	4.310	0.691	52733	4.34	4.63
	Hβ2	H	1.607	0.366	48651	1.62	1.64
	Hβ3	H	1.518	0.382	46600	1.62	1.64
	Hγ	H	1.503	0.346	43475	1.59	1.57
	Hδ1	H	0.747	0.345	48387	0.92	0.93
	Hδ2	H	0.725	0.374	42840	0.87	0.93
	C	C	176.977	3.650	44207	177.6	175.7
	Cα	C	55.646	2.255	60917	55.1	53.1
	Cβ	C	42.289	2.039	57258	42.4	41.7
	Cγ	C	26.809	1.521	36918	26.9	27.1
	Cδ1	C	24.704	2.028	40990	24.9	25.1
	Cδ2	C	24.103	2.109	39113	23.3	23.3
	N	N	122.003	8.978	64938	121.8	122.6
proportion of proteines	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
7.5%	–		2.4	5.98		9.6
CAS- number	molar mass		formula	density		melting point	solubility
61-90-5 (L-Enantiomere) 328-38-1 (D-Enantiomere) 328-39-2 (Racemat)	131,18 g·mol−1		C6H13NO2	1,29 g·cm−3		293–295 °C	bad for water (24 g·l−1 at 20 °C) not soluble in ethanol and diethylether

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]

⁵ standard deviation

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