Taurine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01243
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
	pKa	1.5
	pKa	9.061(2-Aminoethanesulfonicacid)
	Note 1	8,9 assigned by qm

Sample description:

Compound	Type	Concentration
Taurine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	8	9
10	3.252	-12.4	6.56	6.802
11	0	3.252	6.597	6.786
8	0	0	3.411	-12.4
9	0	0	0	3.411

Spectra

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

PPM	Amplitude	Peak Type
3.2382	0.417923	standard
3.25157	1.00039	standard
3.26482	0.620629	standard
3.39821	0.620587	standard
3.41145	1.00046	standard
3.42483	0.41789	standard
2.97965	0.02178	standard
3.0281	0.0201343	standard
3.10824	0.0558806	standard
3.25437	0.470109	standard
3.32582	0.999945	standard
3.33721	1.0	standard
3.40871	0.469838	standard
3.55478	0.0558825	standard
3.63502	0.0201332	standard
3.68338	0.021779	standard
3.08334	0.0581909	standard
3.15338	0.123616	standard
3.25237	0.772979	standard
3.31721	0.989944	standard
3.34596	1.0	standard
3.41063	0.776095	standard
3.50964	0.123479	standard
3.57969	0.0581909	standard
3.13268	0.104636	standard
3.17784	0.219504	standard
3.25112	0.910895	standard
3.30128	0.839026	standard
3.31103	0.998613	standard
3.35199	1.0	standard
3.36174	0.839685	standard
3.41188	0.912045	standard
3.48506	0.220342	standard
3.53034	0.104612	standard
3.14845	0.130161	standard
3.1844	0.217614	standard
3.19807	0.195493	standard
3.25119	0.934359	standard
3.29795	0.845364	standard
3.30806	0.993816	standard
3.35508	1.0	standard
3.36493	0.850981	standard
3.41183	0.945342	standard
3.46496	0.19557	standard
3.47863	0.217666	standard
3.51458	0.130169	standard
3.16084	0.155127	standard
3.19035	0.233689	standard
3.20882	0.225415	standard
3.25135	0.955374	standard
3.29523	0.852455	standard
3.30478	0.999448	standard
3.35835	1.0	standard
3.36778	0.85541	standard
3.41166	0.969226	standard
3.45421	0.225619	standard
3.47268	0.233787	standard
3.50218	0.155155	standard
3.21197	0.298029	standard
3.2195	0.332059	standard
3.24299	0.508678	standard
3.25176	1.0001	standard
3.27908	0.75313	standard
3.28335	0.798898	standard
3.37967	0.798793	standard
3.38394	0.753109	standard
3.41126	1.00017	standard
3.42003	0.508701	standard
3.44352	0.332042	standard
3.45105	0.297997	standard
3.22685	0.355557	standard
3.22992	0.371121	standard
3.2517	0.999951	standard
3.27182	0.698963	standard
3.27328	0.709995	standard
3.38974	0.709933	standard
3.3912	0.698925	standard
3.41132	1.00002	standard
3.43311	0.371099	standard
3.43618	0.355523	standard
3.23397	0.394031	standard
3.23512	0.399908	standard
3.2516	0.999998	standard
3.26781	0.664619	standard
3.39522	0.664572	standard
3.41143	1.00007	standard
3.42791	0.39988	standard
3.42905	0.393997	standard
3.2382	0.417928	standard
3.25157	1.00039	standard
3.26482	0.620598	standard
3.39821	0.620555	standard
3.41145	1.00046	standard
3.42483	0.417896	standard
3.24052	0.443586	standard
3.25164	1.00016	standard
3.26278	0.604469	standard
3.40029	0.583014	standard
3.41138	1.00027	standard
3.4225	0.443558	standard
3.2422	0.442664	standard
3.25175	1.00072	standard
3.26129	0.581223	standard
3.40174	0.581183	standard
3.41128	1.00079	standard
3.42082	0.442631	standard
3.24284	0.456295	standard
3.25178	1.00106	standard
3.26069	0.56823	standard
3.40233	0.568151	standard
3.41128	0.984065	standard
3.42018	0.456305	standard
3.24344	0.447952	standard
3.2518	1.00037	standard
3.26015	0.573038	standard
3.40288	0.572998	standard
3.41123	1.00044	standard
3.41959	0.447918	standard
3.24443	0.472034	standard
3.25185	1.00133	standard
3.25925	0.544279	standard
3.40377	0.544241	standard
3.41118	1.0014	standard
3.4186	0.471998	standard
3.24483	0.465786	standard
3.25187	1.00472	standard
3.25891	0.554048	standard
3.40412	0.554009	standard
3.41116	1.0048	standard
3.4182	0.465752	standard
3.24522	0.467989	standard
3.25187	1.00505	standard
3.25856	0.572623	standard
3.40446	0.572582	standard
3.41116	1.00513	standard
3.4178	0.467954	standard
3.24582	0.459718	standard
3.25189	1.00109	standard
3.25797	0.55832	standard
3.40506	0.55828	standard
3.41113	1.00117	standard
3.41721	0.459684	standard
3.24676	0.473982	standard
3.25192	0.999926	standard
3.25707	0.538143	standard
3.40595	0.538105	standard
3.41111	1.0	standard
3.41627	0.473947	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Taurine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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