Histidine (His, H)

NMR-data [1] of histidine:

	Atom	Atomtyp	chemical shift [ppm]1			Random Coil chem. shift 3	Random Coil chem. shift 4
			average	standard deviation	entries2
	H	H	8.261	0.746	17517	8.42	8.37
	Hα	H	4.62	0.614	13920	4.73	5.00
	Hβ2	H	3.175	1.199	13026	3.29	3.23
	Hβ3	H	3.107	1.141	12659	3.16	3.12
	Hδ1	H	10.356	9.354	841
	Hδ2	H	7.201	3.606	9406	7.29	7.29
	Hε1	H	7.809	2.350	7460	8.58	8.57
	Hε2	H	11.407	8.532	325
	C	C	175.110	4.876	10830	174.1	172.6
	Cα	C	56.521	2.80	15550	55.0	53.3
	Cβ	C	30.294	2.418	4662	29.0	29.0
	Cγ	C	131.214	8.018	169	131.1	131.2
	Cδ2	C	119.917	5.929	5908	120.1	120.3
	Cε1	C	137.278	5.448	4641	136.2	136.3
	N	N	119.637	4.80	16062	118.2	118.2
	Nδ1	N	193.065	33.590	642
	Nε2	N	180.661	21.090	601
roportion of proteines	pK2 COOH		pK1COOH	isoelectrical point		pK1NH2	pK2NH2
2.1%	–		1.78	7.47		8.97	5.97
CAS- Nnmber	molar mass		formula	density		melting point	solubility
71-00-1 (L-Enantiomer) 351-50-8 (D-Enantiomer) 4998-57-6 (DL-Histidine)	155,16 g·mol−1		C6H9N3O2			287°C (decomposition)	bad in water (38,2 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