Proline (Pro, P)

NMR- data [1] of Proline:

	Atom	Atomtyp	chemical shift [ppm]1			Random Coil chem. shift 3	Random Coil chem. shift 4
			average	standard deviation	entries2
	Hα	H	4.389	0.89	25927	4.42	4.73
	Hβ2	H	2.068	0.374	24211	2.29	2.31
	Hβ3	H	1.994	0.387	23405	1.94	1.91
	Hγ2	H	1.917	0.346	21989	2.02	2.01
	Hγ3	H	1.891	0.36	20352	2.02	2.01
	Hδ2	H	3.632	0.463	22618	3.63	3.60
	Hδ3	H	3.595	0.485	21790	3.63	3.60
	C	C	176.671	3.653	19825	177.3	171.4
	Cα	C	63.353	2.908	28773	63.3	61.5
	Cβ	C	31.875	1.739	27061	32.1	30.9
	Cγ	C	27.239	1.766	19115	27.2	27.2
	Cδ	C	50.31	1.888	19240	49.8	49.7
	N	N	135.994	35.824	946	–	–
proportion of proteins	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
4.6%	–		1.99	6.3		10.60	–
CAS- number	molar mass		formula	density		melting point	solubility
147-85-3 (L-Prolin) 344-25-2 (D-Prolin) 609-36-9 {Racemat [Synonyme: DL-Proline und (RS)-Proline]}	115,13 g·mol−1		C5H9NO2	1,35–1,38 g·cm−3 (25 °C)		Decomposition: 220–222°C (D– and L-type) 210°C (Racemat)	verry good in water (1500 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/Alanin (las visit Januar 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