2-Amino-3-(3H-imidazol-4-yl)propanoic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01601
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
2-amino-3-(3H-imidazol-4-yl)propanoic 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

	12	13	14	15	16
12	3.132	-15.625	0	0	7.89
13	0	3.231	0	0	4.848
14	0	0	7.821	1.372	0
15	0	0	0	7.066	0
16	0	0	0	0	3.978

Spectra

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

PPM	Amplitude	Peak Type
3.10562	0.305362	standard
3.12129	0.302103	standard
3.13686	0.548546	standard
3.15253	0.563284	standard
3.21274	0.56227	standard
3.22255	0.569314	standard
3.24398	0.309746	standard
3.2538	0.301965	standard
3.96547	0.43756	standard
3.97529	0.454561	standard
3.98112	0.444967	standard
3.99095	0.437466	standard
7.06502	1.00011	standard
7.06763	1.00011	standard
7.82003	1.00011	standard
7.82263	1.00011	standard
2.68492	0.0104761	standard
3.07261	0.366312	standard
3.1161	0.39579	standard
3.25186	1.00001	standard
3.50355	0.021287	standard
3.83694	0.311317	standard
3.97025	0.238873	standard
4.01844	0.210601	standard
4.15188	0.147534	standard
7.04995	0.486766	standard
7.08212	0.51818	standard
7.80554	0.518166	standard
7.83771	0.48675	standard
2.84689	0.0211465	standard
2.96829	0.0183484	standard
3.10643	0.429402	standard
3.14316	0.451916	standard
3.23032	1.0	standard
3.40256	0.029302	standard
3.49269	0.0125361	standard
3.87978	0.316731	standard
3.9701	0.272903	standard
4.00063	0.254708	standard
4.091	0.190699	standard
7.05547	0.559096	standard
7.07696	0.579166	standard
7.8108	0.579778	standard
7.83218	0.559744	standard
2.92571	0.0481753	standard
3.01734	0.042291	standard
3.12067	0.641543	standard
3.15836	0.673282	standard
3.21309	1.00002	standard
3.22459	0.984934	standard
3.35324	0.0602478	standard
3.42048	0.0335292	standard
3.90279	0.452823	standard
3.97032	0.412925	standard
3.9941	0.392114	standard
4.06155	0.30879	standard
7.05824	0.855951	standard
7.07433	0.869551	standard
7.81343	0.870824	standard
7.8294	0.857259	standard
2.95149	0.0634192	standard
3.03327	0.0564012	standard
3.1249	0.70997	standard
3.16375	0.747438	standard
3.20682	1.00002	standard
3.22297	0.978606	standard
3.33708	0.0768084	standard
3.39659	0.0468251	standard
3.91072	0.496034	standard
3.97048	0.460256	standard
3.99226	0.439023	standard
4.05193	0.352762	standard
7.05907	0.956928	standard
7.0734	0.97045	standard
7.81426	0.970445	standard
7.82858	0.956922	standard
2.97192	0.0758492	standard
3.04575	0.0684113	standard
3.12796	0.728324	standard
3.16834	0.772203	standard
3.20195	0.974115	standard
3.22139	0.946832	standard
3.3243	0.089626	standard
3.37766	0.0587571	standard
3.91717	0.505991	standard
3.97055	0.475386	standard
3.9909	0.454845	standard
4.0443	0.372165	standard
7.0598	0.998166	standard
7.07274	0.99817	standard
7.81502	1.00002	standard
7.82784	1.00002	standard
3.0594	0.167873	standard
3.09759	0.166582	standard
3.13756	0.656836	standard
3.17576	0.761686	standard
3.19239	0.69168	standard
3.21789	0.740261	standard
3.27056	0.180618	standard
3.29595	0.159983	standard
3.94692	0.470239	standard
3.97244	0.466595	standard
3.98506	0.452131	standard
4.01058	0.403062	standard
7.06307	1.00003	standard
7.06948	1.00002	standard
7.81817	1.00002	standard
7.82459	1.00002	standard
3.08598	0.230427	standard
3.11187	0.234995	standard
3.13805	0.605152	standard
3.16394	0.656692	standard
3.20282	0.615304	standard
3.21948	0.657142	standard
3.25489	0.242164	standard
3.27155	0.230447	standard
3.95723	0.458955	standard
3.97381	0.462882	standard
3.983	0.451213	standard
3.99968	0.414006	standard
7.06419	1.00037	standard
7.06846	1.00037	standard
7.81919	1.00036	standard
7.82347	1.00036	standard
3.09848	0.268888	standard
3.11802	0.270566	standard
3.13755	0.56818	standard
3.15699	0.600666	standard
3.20887	0.583504	standard
3.22116	0.604992	standard
3.24785	0.280662	standard
3.26024	0.268453	standard
3.96239	0.444354	standard
3.9747	0.452316	standard
3.98182	0.449131	standard
3.99422	0.424478	standard
7.06475	1.00006	standard
7.0679	1.00006	standard
7.81976	1.00006	standard
7.8229	1.00006	standard
3.10562	0.305421	standard
3.12129	0.302163	standard
3.13686	0.548556	standard
3.15253	0.563289	standard
3.21274	0.562275	standard
3.22255	0.569315	standard
3.24398	0.309803	standard
3.2538	0.302026	standard
3.96547	0.43759	standard
3.97529	0.454582	standard
3.98112	0.44499	standard
3.99095	0.437496	standard
7.06502	1.00011	standard
7.06763	1.00011	standard
7.82003	1.00011	standard
7.82263	1.00011	standard
3.11028	0.323417	standard
3.12337	0.321881	standard
3.13626	0.537674	standard
3.14936	0.540541	standard
3.21542	0.541169	standard
3.22355	0.546506	standard
3.2415	0.327924	standard
3.24963	0.322014	standard
3.96755	0.436293	standard
3.97569	0.453019	standard
3.98063	0.453	standard
3.98877	0.436293	standard
7.06531	1.00046	standard
7.06744	1.00046	standard
7.82031	1.00046	standard
7.82245	1.00046	standard
3.11355	0.339112	standard
3.12476	0.338579	standard
3.13587	0.526017	standard
3.14708	0.527665	standard
3.2174	0.529132	standard
3.22444	0.533424	standard
3.23972	0.343656	standard
3.24676	0.338873	standard
3.96903	0.438167	standard
3.97608	0.454913	standard
3.98033	0.455044	standard
3.98728	0.438402	standard
7.06539	1.00137	standard
7.06726	1.00137	standard
7.8204	1.00137	standard
7.82226	1.00137	standard
3.11474	0.341641	standard
3.12525	0.341473	standard
3.13567	0.515362	standard
3.14608	0.516559	standard
3.21829	0.51866	standard
3.22474	0.522489	standard
3.23912	0.346379	standard
3.24557	0.342113	standard
3.96963	0.434131	standard
3.97618	0.450791	standard
3.98014	0.450782	standard
3.98669	0.434131	standard
7.06549	1.00138	standard
7.06715	1.00138	standard
7.8205	1.00138	standard
7.82216	1.00138	standard
3.11593	0.353031	standard
3.12575	0.353201	standard
3.13547	0.519547	standard
3.14529	0.520352	standard
3.21899	0.522814	standard
3.22503	0.526373	standard
3.23853	0.357854	standard
3.24457	0.353879	standard
3.97023	0.442241	standard
3.97628	0.458736	standard
3.98004	0.458728	standard
3.98609	0.442242	standard
7.06548	1.00315	standard
7.06717	1.00315	standard
7.82049	1.00315	standard
7.82217	1.00315	standard
3.11772	0.361746	standard
3.12645	0.362419	standard
3.13507	0.510852	standard
3.1438	0.511044	standard
3.22018	0.513734	standard
3.22563	0.516775	standard
3.23763	0.366664	standard
3.24299	0.363273	standard
3.97112	0.442301	standard
3.97648	0.458574	standard
3.97984	0.458568	standard
3.9852	0.442301	standard
7.06557	1.00318	standard
7.06707	1.00318	standard
7.82058	1.00318	standard
7.82208	1.00318	standard
3.11851	0.358416	standard
3.12674	0.359222	standard
3.13497	0.497356	standard
3.14321	0.49734	standard
3.22077	0.50047	standard
3.22583	0.503234	standard
3.23724	0.36328	standard
3.24229	0.360181	standard
3.97141	0.433498	standard
3.97658	0.449742	standard
3.97974	0.449934	standard
3.9848	0.43382	standard
7.06568	1.00354	standard
7.06697	1.00354	standard
7.82069	1.00354	standard
7.82197	1.00354	standard
3.1192	0.366402	standard
3.12704	0.36744	standard
3.13478	0.500453	standard
3.14271	0.500174	standard
3.22127	0.503414	standard
3.22613	0.506065	standard
3.23684	0.37127	standard
3.2417	0.368287	standard
3.97181	0.439293	standard
3.97667	0.456129	standard
3.97964	0.456125	standard
3.9845	0.439293	standard
7.06567	1.00365	standard
7.06698	1.00365	standard
7.82068	1.00365	standard
7.82198	1.00365	standard
3.12039	0.366854	standard
3.12754	0.368138	standard
3.13458	0.487631	standard
3.14172	0.487039	standard
3.22206	0.490591	standard
3.22642	0.492899	standard
3.23625	0.371561	standard
3.24071	0.368943	standard
3.97231	0.432769	standard
3.97677	0.448577	standard
3.97954	0.448802	standard
3.98391	0.433139	standard
7.06577	1.00482	standard
7.06687	1.00482	standard
7.82078	1.00482	standard
7.82188	1.00482	standard
3.12218	0.374275	standard
3.12823	0.375911	standard
3.13418	0.476909	standard
3.14023	0.475856	standard
3.22335	0.479409	standard
3.22712	0.481358	standard
3.23535	0.379081	standard
3.23912	0.376883	standard
3.9732	0.431178	standard
3.97697	0.447833	standard
3.97925	0.447831	standard
3.98302	0.431178	standard
7.06587	1.00526	standard
7.06678	1.00526	standard
7.82088	1.00526	standard
7.82179	1.00526	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Amino-3-(3H-imidazol-4-yl)propanoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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