2-Amino-3-hydroxybutanoic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01274
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
2-amino-3-hydroxybutanoic acid	solute	100mM
D2O	solvent	100.0%
DSS	reference	0.01mg/mL
sodium phosphate	buffer	50mM
sodium azide	cytocide	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	9	10	11	12	13
9	1.197	-12.4	0	6.619	0
10	0	1.197	0	6.619	0
11	0	0	1.197	6.619	0
12	0	0	0	4.354	3.92
13	0	0	0	0	3.828

Spectra

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

PPM	Amplitude	Peak Type
1.19023	1.0	standard
1.20349	0.998626	standard
3.82393	0.3379	standard
3.83176	0.3379	standard
4.33008	0.0439795	standard
4.33794	0.0493339	standard
4.34336	0.130242	standard
4.35121	0.133793	standard
4.35658	0.13359	standard
4.36442	0.13006	standard
4.36981	0.049406	standard
4.37767	0.0439855	standard
1.11297	0.893579	standard
1.27649	1.0	standard
3.77434	0.268958	standard
3.87182	0.391998	standard
4.07171	0.0668021	standard
4.17017	0.044631	standard
4.23185	0.138864	standard
4.33005	0.0984831	standard
4.3958	0.124954	standard
4.494	0.0909062	standard
4.56199	0.0463291	standard
4.66005	0.03266	standard
1.14102	0.932309	standard
1.25081	1.0	standard
3.79317	0.292413	standard
3.85836	0.373302	standard
4.16159	0.0559349	standard
4.22726	0.047195	standard
4.27076	0.137966	standard
4.33621	0.111562	standard
4.38052	0.131221	standard
4.44593	0.104206	standard
4.4907	0.047534	standard
4.55625	0.0356384	standard
1.15508	0.953976	standard
1.23759	1.00004	standard
3.80221	0.303772	standard
3.85115	0.364063	standard
4.2084	0.0521601	standard
4.2576	0.0480399	standard
4.29072	0.13637	standard
4.33976	0.117293	standard
4.37321	0.134872	standard
4.42225	0.112083	standard
4.45575	0.0481861	standard
4.50489	0.0374176	standard
1.15976	0.961678	standard
1.23313	1.00004	standard
3.80515	0.307732	standard
3.84864	0.361314	standard
4.22417	0.0510792	standard
4.26788	0.048278	standard
4.29746	0.135909	standard
4.34105	0.119097	standard
4.37077	0.135816	standard
4.41443	0.11507	standard
4.44417	0.0484359	standard
4.48783	0.0380777	standard
1.1635	0.965846	standard
1.22956	1.00005	standard
3.80753	0.310565	standard
3.84667	0.358707	standard
4.23697	0.0502083	standard
4.27629	0.0484624	standard
4.30289	0.135296	standard
4.34219	0.120842	standard
4.36896	0.136002	standard
4.40817	0.116499	standard
4.43496	0.0485341	standard
4.47435	0.0385655	standard
1.18024	1.00008	standard
1.21334	0.999139	standard
3.81788	0.327349	standard
3.8374	0.349545	standard
4.29488	0.0457713	standard
4.31448	0.048005	standard
4.32796	0.133764	standard
4.34751	0.129214	standard
4.36096	0.136901	standard
4.38062	0.125839	standard
4.39397	0.0508207	standard
4.41367	0.0426645	standard
1.18579	1.00018	standard
1.20788	0.999361	standard
3.82125	0.335514	standard
3.83423	0.340923	standard
4.31441	0.0451034	standard
4.32755	0.0484585	standard
4.33649	0.130745	standard
4.34952	0.13255	standard
4.35849	0.133554	standard
4.3716	0.13011	standard
4.3805	0.050482	standard
4.39364	0.0430785	standard
1.18857	1.00026	standard
1.20513	1.00026	standard
3.82285	0.338093	standard
3.83265	0.338264	standard
4.32423	0.0440395	standard
4.33408	0.0495724	standard
4.34075	0.129932	standard
4.35055	0.133804	standard
4.35727	0.13379	standard
4.3671	0.130299	standard
4.37377	0.0495647	standard
4.38362	0.0440375	standard
1.19023	1.0	standard
1.20349	0.998626	standard
3.82393	0.337897	standard
3.83176	0.337897	standard
4.33008	0.0439785	standard
4.33794	0.0493298	standard
4.34336	0.130239	standard
4.35121	0.133788	standard
4.35658	0.133584	standard
4.36442	0.130057	standard
4.36981	0.049401	standard
4.37767	0.0439845	standard
1.19133	1.00017	standard
1.2024	0.999335	standard
3.82452	0.338313	standard
3.83106	0.338313	standard
4.33404	0.0440394	standard
4.34061	0.049517	standard
4.34508	0.130145	standard
4.35163	0.133727	standard
4.35608	0.133727	standard
4.36264	0.130119	standard
4.36714	0.0494317	standard
4.37371	0.0440304	standard
1.19211	1.0	standard
1.20161	0.997299	standard
3.82502	0.338011	standard
3.83057	0.338011	standard
4.33692	0.0440105	standard
4.34249	0.0494272	standard
4.34634	0.130276	standard
4.35193	0.13334	standard
4.35579	0.133316	standard
4.36141	0.130239	standard
4.36526	0.0494191	standard
4.37083	0.0440085	standard
1.19244	1.0009	standard
1.20126	1.0009	standard
3.82521	0.339154	standard
3.83047	0.339154	standard
4.33801	0.0441525	standard
4.34328	0.0497368	standard
4.34683	0.130855	standard
4.35203	0.133763	standard
4.35566	0.134228	standard
4.36085	0.130322	standard
4.36447	0.0495234	standard
4.36974	0.0441324	standard
1.19271	1.0	standard
1.20104	1.0	standard
3.82541	0.338023	standard
3.83027	0.338023	standard
4.339	0.0440035	standard
4.34388	0.0493522	standard
4.34726	0.129688	standard
4.35219	0.133758	standard
4.35556	0.133817	standard
4.36042	0.130329	standard
4.36377	0.0494495	standard
4.36875	0.0439524	standard
1.1932	1.0	standard
1.20054	1.0	standard
3.82561	0.337837	standard
3.82997	0.337837	standard
4.34059	0.0439524	standard
4.34497	0.04917	standard
4.34802	0.130245	standard
4.35233	0.132993	standard
4.35536	0.133607	standard
4.35973	0.130266	standard
4.36268	0.0495257	standard
4.36706	0.0439815	standard
1.1934	1.0	standard
1.20034	1.0	standard
3.82571	0.337726	standard
3.82987	0.337726	standard
4.34128	0.0439414	standard
4.34546	0.0493044	standard
4.34832	0.130296	standard
4.35239	0.133701	standard
4.35526	0.133669	standard
4.35936	0.129539	standard
4.36219	0.0494305	standard
4.36637	0.0439504	standard
1.1936	1.0	standard
1.20015	1.0	standard
3.82591	0.338003	standard
3.82977	0.338003	standard
4.34198	0.0440146	standard
4.34586	0.0494084	standard
4.34855	0.129382	standard
4.35249	0.133794	standard
4.35516	0.13376	standard
4.35913	0.130205	standard
4.36179	0.0495355	standard
4.36568	0.0440236	standard
1.1939	1.0	standard
1.19985	1.0	standard
3.82601	0.33779	standard
3.82958	0.33779	standard
4.34307	0.0439995	standard
4.34665	0.0497909	standard
4.34902	0.130333	standard
4.35259	0.133614	standard
4.35506	0.133606	standard
4.35864	0.130181	standard
4.3611	0.0493047	standard
4.36468	0.0439555	standard
1.1943	1.0	standard
1.19945	1.0	standard
3.8263	0.337674	standard
3.82938	0.337674	standard
4.34465	0.0439304	standard
4.34774	0.0494081	standard
4.34981	0.13036	standard
4.35279	0.133837	standard
4.35486	0.133837	standard
4.35784	0.13036	standard
4.35991	0.0494081	standard
4.363	0.0439304	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Amino-3-hydroxybutanoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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