D-alanine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.00726
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
D-Alanine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	7	8	9	10
7	1.467	-12.5	-12.5	7.289
8	0	1.467	-12.5	7.289
9	0	0	1.467	7.289
10	0	0	0	3.768

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

PPM	Amplitude	Peak Type
1.45737	1.00015	standard
1.47558	0.999668	standard
3.74063	0.087725	standard
3.75883	0.251659	standard
3.77707	0.251664	standard
3.79524	0.087743	standard
1.37234	0.847328	standard
1.55367	1.0	standard
3.50641	0.105724	standard
3.6843	0.224653	standard
3.86649	0.196693	standard
4.05091	0.0676762	standard
1.40435	0.898146	standard
1.52555	1.0	standard
3.59076	0.0984522	standard
3.71141	0.235179	standard
3.83269	0.216758	standard
3.95448	0.0730902	standard
1.42012	0.926151	standard
1.51113	1.00001	standard
3.63408	0.095473	standard
3.72485	0.242645	standard
3.81586	0.22776	standard
3.90702	0.0763371	standard
1.42537	0.930489	standard
1.50625	1.0	standard
3.64865	0.0944601	standard
3.72939	0.242444	standard
3.8103	0.230982	standard
3.89127	0.077451	standard
1.42955	0.940692	standard
1.50234	1.00001	standard
3.66034	0.0937184	standard
3.73309	0.246081	standard
3.80591	0.23339	standard
3.87878	0.07836	standard
1.44816	0.992333	standard
1.4846	1.00001	standard
3.71367	0.087486	standard
3.75002	0.245941	standard
3.78649	0.253813	standard
3.82289	0.0875841	standard
1.45435	1.00002	standard
1.47858	1.00002	standard
3.73161	0.0877558	standard
3.75592	0.251087	standard
3.78021	0.251386	standard
3.80445	0.0877879	standard
1.45737	1.00015	standard
1.47558	0.999678	standard
3.74063	0.087728	standard
3.75883	0.251663	standard
3.77707	0.251664	standard
3.79524	0.087747	standard
1.4592	0.998038	standard
1.47377	1.00022	standard
3.74608	0.0880481	standard
3.76061	0.252345	standard
3.77519	0.252063	standard
3.78979	0.0879989	standard
1.46044	1.00029	standard
1.47258	1.00029	standard
3.74965	0.087768	standard
3.76177	0.251546	standard
3.77396	0.251894	standard
3.78612	0.0877459	standard
1.46131	0.999871	standard
1.47172	1.00001	standard
3.75222	0.0876508	standard
3.76266	0.25157	standard
3.77307	0.251642	standard
3.78344	0.0877151	standard
1.46168	1.00025	standard
1.47139	1.00024	standard
3.75331	0.087793	standard
3.76303	0.252215	standard
3.77274	0.252215	standard
3.78245	0.087793	standard
1.46198	1.00028	standard
1.47105	1.00028	standard
3.75421	0.0877669	standard
3.76332	0.251465	standard
3.77244	0.252192	standard
3.78156	0.0877769	standard
1.4625	1.00001	standard
1.47055	0.998534	standard
3.75569	0.0876299	standard
3.76382	0.251873	standard
3.77188	0.251449	standard
3.77997	0.087672	standard
1.4627	1.00001	standard
1.47033	0.994499	standard
3.75639	0.0877252	standard
3.76402	0.251898	standard
3.77168	0.251387	standard
3.77938	0.0876388	standard
1.46289	1.00001	standard
1.47013	1.00001	standard
3.75688	0.0875948	standard
3.76421	0.251836	standard
3.77148	0.251305	standard
3.77878	0.087641	standard
1.46319	1.00001	standard
1.46983	1.00001	standard
3.75787	0.0876589	standard
3.76451	0.251838	standard
3.77115	0.251886	standard
3.77779	0.0876589	standard
1.46369	1.0	standard
1.46934	1.00001	standard
3.75946	0.0877331	standard
3.76504	0.250491	standard
3.77066	0.251968	standard
3.77621	0.0878004	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

D-alanine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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