Threonine (Thr, T)

NMR- data [1] of threonine:

	Atom	Atomtyp	chemical shift [ppm]1			Random Coil chem. shift3	Random Coil chem. shift 4
			average	standard deviation	entrie2
	H	H	8.244	1.139	44831	8.15	8.15
	Hα	H	4.458	0.556	34443	4.35	4.61
	Hβ	H	4.172	0.837	31798	4.24	4.11
	Hγ1	H	5.311	1.322	1227	–	–
	Hγ2	H	1.139	0.331	31493	1.21	1.23
	C	C	174.464	4.246	27922	174.7	173.2
	Cα	C	62.245	2.658	38914	61.8	59.8
	Cβ	C	69.599	6.601	36242	69.8	69.8
	Cγ2	C	21.591	1.984	25736	21.5	21.4
	N	N	115.489	6.833	41840	113.6	116.0
proportion in proteins	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
6.0%	–		2.1	5.6		9.12	–
CAS- number	molar mass		formula	density		melting point	solubility
72-19-5 (L-Threonine) 632-20-2 (D-Threonine) 80-68-2 (DL-Threonine) 28954-12-3 (L–allo-Threonine) 24830-94-2 (D–allo-Threonine)	119,12 g·mol−1		C4H9NO3			255–257 °C (decomposition)(L-Threonine)	not good in water (90 g·l−1 at 20 °C), unsoluble in organic solvents

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