Isoleucine (Ile, I)

NMR- data [1] of argnine:

	Atom	Atomtyp	chemical shift [ppm]1			Random Coil chem. shift 3	Random Coil chem. shift 4
			average	standard deviation	entries2
	H	H	8.271	1.073	41937	8.00	8.06
	Hα	H	4.178	1.105	32043	4.17	4.47
	Hβ	H	1.781	0.426	30277	1.87	1.85
	Hγ12	H	1.261	0.468	27626	1.45	1.48
	Hγ13	H	1.188	0.503	26587	1.16	1.16
	Hγ2	H	0.767	0.313	28924	0.91	0.94
	Hδ1	H	0.668	0.347	29445	0.86	0.86
	C	C	175.791	4.584	26908	176.4	175.0
	Cα	C	61.610	2.747	37083	61.1	58.7
	Cβ	C	38.605	2.206	38605	38.8	38.7
	Cγ1	C	27.705	2.033	23803	27.2	26.9
	Cγ2	C	17.560	1.981	25321	17.4	17.1
	Cδ1	C	13.476	2.418	25751	12.9	12.7
	N	N	121.435	6.201	39554	119.9	121.7
proportion of proteines	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
4.6%	–		2.32	5.94		9.76	–
CAS- number	molar mass		formula	density		melting point	solubility
73-32-5 L-Isoleucine 319-78-8 D-Isoleucine 443-79-8 DL-Isoleucine 1509-34-8 L–allo-Isoleucine 1509-35-9 D–allo-Isoleucine	131,17 g·mol−1		C6H13NO2			284°C (decomposition)	good in waterr: 40 g·l−1 (20 °C, L-Isoleucine)

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