Gamma-Aminobutyric acid

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01381
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
gamma-Aminobutyric acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	1%

Show/Hide Spin System Matrix

Spin System Matrix

	8	9	10	11	12	13
8	1.893	-17.296	7.194	8.413	6.335	8.905
9	0	1.893	6.758	7.811	9.543	5.644
10	0	0	2.286	-11.578	0	0
11	0	0	0	2.286	0	0
12	0	0	0	0	2.997	-12.394
13	0	0	0	0	0	2.997

Spectra

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

PPM	Amplitude	Peak Type
1.86779	0.125669	standard
1.88032	0.451149	standard
1.89295	0.685426	standard
1.9056	0.498793	standard
1.91819	0.143029	standard
2.2737	0.545647	standard
2.28626	1.00022	standard
2.29881	0.472131	standard
2.98477	0.520504	standard
2.99754	0.874827	standard
3.01009	0.519019	standard
1.43517	0.0340221	standard
1.52662	0.0518682	standard
1.59932	0.0950901	standard
1.70724	0.190296	standard
1.84548	0.407379	standard
1.87542	0.380465	standard
1.99986	0.478694	standard
2.07725	0.47743	standard
2.15481	1.0	standard
2.28859	0.832725	standard
2.40447	0.187725	standard
2.45439	0.210773	standard
2.53475	0.128635	standard
2.839	0.492487	standard
2.91448	0.247103	standard
2.99857	0.78563	standard
3.18401	0.336952	standard
1.60061	0.0517625	standard
1.64577	0.0663671	standard
1.7194	0.168815	standard
1.76182	0.25394	standard
1.87434	0.554368	standard
1.99047	0.589074	standard
2.08446	0.292271	standard
2.10845	0.333614	standard
2.19078	0.837808	standard
2.28906	0.887245	standard
2.40359	0.256515	standard
2.44352	0.182273	standard
2.6386	0.0199161	standard
2.8867	0.641083	standard
3.00088	1.0	standard
3.12461	0.464115	standard
1.68004	0.0592591	standard
1.7064	0.070888	standard
1.77359	0.214306	standard
1.79347	0.277846	standard
1.88256	0.583212	standard
1.9721	0.583914	standard
2.04839	0.211638	standard
2.06737	0.225753	standard
2.20552	0.720749	standard
2.28882	0.84166	standard
2.3767	0.266149	standard
2.39943	0.219231	standard
2.65506	0.00860512	standard
2.91093	0.655988	standard
3.00141	1.0	standard
3.09374	0.483858	standard
1.70589	0.06288	standard
1.72671	0.0728181	standard
1.80447	0.290448	standard
1.8845	0.599712	standard
1.96433	0.556033	standard
2.03494	0.194682	standard
2.05109	0.203742	standard
2.21278	0.710965	standard
2.28898	0.82884	standard
2.36745	0.275694	standard
2.38499	0.239415	standard
2.9187	0.648261	standard
3.00112	1.00001	standard
3.08319	0.493223	standard
1.72634	0.066342	standard
1.74289	0.074865	standard
1.81327	0.301473	standard
1.88585	0.612085	standard
1.95853	0.562245	standard
2.02355	0.183255	standard
2.03705	0.188736	standard
2.2185	0.689336	standard
2.28854	0.851091	standard
2.35993	0.287774	standard
2.3735	0.258112	standard
2.92625	0.655589	standard
3.00078	1.0	standard
3.07468	0.501415	standard
1.8161	0.100245	standard
1.85303	0.40242	standard
1.89076	0.706389	standard
1.92829	0.569783	standard
1.96585	0.163909	standard
2.25038	0.642366	standard
2.28771	1.0	standard
2.32521	0.409177	standard
2.9603	0.619751	standard
2.9985	0.984212	standard
3.03587	0.543843	standard
1.8419	0.112332	standard
1.86685	0.424915	standard
1.89206	0.694456	standard
1.91725	0.533057	standard
1.94244	0.153894	standard
2.2618	0.589981	standard
2.28686	1.00006	standard
2.31194	0.441847	standard
2.97243	0.563236	standard
2.99789	0.916429	standard
3.02297	0.524516	standard
1.85489	0.118154	standard
1.87364	0.440806	standard
1.89259	0.689361	standard
1.91151	0.510993	standard
1.93042	0.149363	standard
2.26769	0.564741	standard
2.28651	1.00012	standard
2.30533	0.456853	standard
2.97857	0.537309	standard
2.99767	0.893992	standard
3.01653	0.522131	standard
1.86264	0.124317	standard
1.87768	0.444895	standard
1.89282	0.685197	standard
1.90797	0.501012	standard
1.92309	0.144494	standard
2.2713	0.553194	standard
2.28635	1.00007	standard
2.30145	0.468965	standard
2.98231	0.524465	standard
2.99757	0.881587	standard
3.01268	0.523288	standard
1.86779	0.125672	standard
1.88032	0.451162	standard
1.89295	0.685445	standard
1.9056	0.498806	standard
1.91819	0.143036	standard
2.2737	0.545657	standard
2.28626	1.00022	standard
2.29881	0.472132	standard
2.98477	0.520502	standard
2.99754	0.874827	standard
3.01011	0.519553	standard
1.87146	0.127877	standard
1.88222	0.455694	standard
1.89303	0.681243	standard
1.90387	0.488646	standard
1.91467	0.141532	standard
2.27543	0.536895	standard
2.2862	1.00072	standard
2.29694	0.483235	standard
2.98658	0.518515	standard
2.99749	0.871568	standard
3.00828	0.517096	standard
1.87289	0.12918	standard
1.88297	0.462396	standard
1.89307	0.686555	standard
1.90317	0.485628	standard
1.91328	0.140668	standard
2.27613	0.533961	standard
2.28619	1.0011	standard
2.29625	0.484593	standard
2.98729	0.519453	standard
2.99748	0.872621	standard
3.00756	0.518501	standard
1.87418	0.129195	standard
1.88363	0.4628	standard
1.89308	0.683345	standard
1.90258	0.488986	standard
1.91204	0.141222	standard
2.27677	0.533142	standard
2.28617	1.00089	standard
2.2956	0.490103	standard
2.98794	0.517851	standard
2.99746	0.871269	standard
3.00697	0.517563	standard
1.87631	0.131215	standard
1.88472	0.463008	standard
1.89314	0.681681	standard
1.90157	0.484466	standard
1.90996	0.138692	standard
2.27776	0.526223	standard
2.28614	1.0	standard
2.29451	0.490313	standard
2.98898	0.516736	standard
2.9974	0.868906	standard
3.00588	0.515116	standard
1.87721	0.131475	standard
1.88515	0.463941	standard
1.89313	0.681054	standard
1.90113	0.482465	standard
1.90912	0.139763	standard
2.27826	0.524143	standard
2.28614	1.0	standard
2.29407	0.498078	standard
2.98943	0.515793	standard
2.9974	0.872016	standard
3.00538	0.515773	standard
1.878	0.132159	standard
1.8856	0.46878	standard
1.89315	0.688843	standard
1.90074	0.481131	standard
1.90833	0.138949	standard
2.2786	0.522236	standard
2.28614	1.0	standard
2.29367	0.501492	standard
2.98982	0.516281	standard
2.9974	0.864672	standard
3.00499	0.51616	standard
1.87944	0.134056	standard
1.88631	0.470972	standard
1.89317	0.687265	standard
1.90008	0.47888	standard
1.90694	0.137758	standard
2.27925	0.517233	standard
2.28612	1.00046	standard
2.29298	0.503133	standard
2.99047	0.517427	standard
2.9974	0.864621	standard
3.00429	0.515573	standard
1.88157	0.13329	standard
1.88738	0.473404	standard
1.8932	0.68613	standard
1.89904	0.480317	standard
1.90486	0.135225	standard
2.28029	0.51692	standard
2.28609	1.00435	standard
2.29194	0.508633	standard
2.99156	0.517518	standard
2.9974	0.859404	standard
3.00325	0.517376	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Gamma-Aminobutyric acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help