Gamma-Aminobutyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00536
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
	pKa	4.53StrongestAcidic(Gamma-Aminobutyricacid@HMDB00112)
	pKa	10.22StrongestBasic(Gamma-Aminobutyricacid@HMDB00112)
	Note 1	10-13 assigned using qm

Sample description:

Compound	Type	Concentration
gamma-Aminobutyric acid	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

	8	9	10	11	12	13
8	1.893	-13.025	6.851	8.637	10.022	8.514
9	0	1.893	5.987	7.991	4.227	7.75
10	0	0	2.286	-11.524	0.032	0
11	0	0	0	2.286	0.063	0.024
12	0	0	0	0	3.0	-13.03
13	0	0	0	0	0	2.996

Spectra

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

PPM	Amplitude	Peak Type
1.83577	0.00270912	standard
1.85135	0.00546612	standard
1.86207	0.082652	standard
1.86359	0.0843485	standard
1.87766	0.340637	standard
1.8927	0.523843	standard
1.90777	0.402394	standard
1.92272	0.141656	standard
1.93415	0.00595136	standard
1.94897	0.00312323	standard
2.27165	0.562069	standard
2.28639	1.00106	standard
2.30111	0.433149	standard
2.95655	0.00649722	standard
2.98287	0.498586	standard
2.99828	0.626715	standard
3.01338	0.519236	standard
3.02462	0.0152258	standard
1.43209	0.0320904	standard
1.53569	0.049115	standard
1.59744	0.0792341	standard
1.61936	0.0711571	standard
1.68229	0.125981	standard
1.71282	0.158073	standard
1.73454	0.15312	standard
1.84183	0.379948	standard
1.87558	0.281952	standard
1.92287	0.19445	standard
1.98818	0.463199	standard
2.06865	0.446868	standard
2.16829	1.0	standard
2.22275	0.437449	standard
2.28469	0.766691	standard
2.35585	0.185556	standard
2.395	0.12769	standard
2.45011	0.21622	standard
2.52587	0.109506	standard
2.64346	0.0219901	standard
2.83524	0.4414	standard
3.00483	0.674347	standard
3.18406	0.325974	standard
1.59806	0.0598333	standard
1.65263	0.077508	standard
1.72	0.179848	standard
1.75095	0.236376	standard
1.76948	0.246322	standard
1.82723	0.203347	standard
1.86684	0.653665	standard
1.91007	0.261542	standard
1.97326	0.515065	standard
2.00738	0.575032	standard
2.08881	0.426141	standard
2.18798	0.812877	standard
2.19979	0.831611	standard
2.28801	0.907816	standard
2.36856	0.147585	standard
2.40014	0.321756	standard
2.44095	0.206318	standard
2.53009	0.0184801	standard
2.63875	0.018042	standard
2.88389	0.728823	standard
3.00587	1.0	standard
3.12479	0.548938	standard
3.27111	0.0120271	standard
1.6777	0.0635239	standard
1.71181	0.0760608	standard
1.77117	0.222073	standard
1.78783	0.25437	standard
1.79941	0.247212	standard
1.87628	0.641803	standard
1.95901	0.441609	standard
1.96626	0.436549	standard
1.98361	0.490337	standard
2.05096	0.25958	standard
2.06109	0.27665	standard
2.20827	0.859163	standard
2.28907	0.908107	standard
2.37364	0.314154	standard
2.39809	0.239064	standard
2.91103	0.750281	standard
3.00521	1.00001	standard
3.09425	0.554733	standard
1.70359	0.0657281	standard
1.73161	0.0765774	standard
1.78704	0.240212	standard
1.80009	0.265302	standard
1.80934	0.252247	standard
1.87898	0.641506	standard
1.95351	0.431354	standard
1.96159	0.45183	standard
1.97431	0.449477	standard
2.0371	0.236956	standard
2.04585	0.249324	standard
2.11539	0.0198761	standard
2.21369	0.809959	standard
2.28875	0.931393	standard
2.36451	0.320774	standard
2.38409	0.258263	standard
2.91988	0.771306	standard
3.00428	1.00001	standard
3.08388	0.567829	standard
1.72402	0.0680182	standard
1.74755	0.0776052	standard
1.79949	0.256662	standard
1.80967	0.277212	standard
1.81738	0.259693	standard
1.88103	0.644821	standard
1.94875	0.437164	standard
1.95585	0.451689	standard
1.96635	0.43105	standard
2.02561	0.226194	standard
2.03236	0.234591	standard
2.09416	0.0139061	standard
2.1198	0.014259	standard
2.14877	0.023217	standard
2.21938	0.789156	standard
2.28899	0.950956	standard
2.35709	0.329445	standard
2.37307	0.277198	standard
2.92682	0.781416	standard
3.00341	1.00003	standard
3.07546	0.582187	standard
1.74751	0.00260125	standard
1.81244	0.0719027	standard
1.81983	0.0761747	standard
1.85225	0.319093	standard
1.88963	0.570196	standard
1.92745	0.428809	standard
1.96517	0.189024	standard
2.02888	0.00528723	standard
2.25119	0.64862	standard
2.28779	1.00006	standard
2.32293	0.357346	standard
2.32586	0.349301	standard
2.96081	0.646515	standard
2.99959	0.752763	standard
3.03668	0.555475	standard
1.79683	0.00254413	standard
1.82351	0.00539413	standard
1.84033	0.0744998	standard
1.84408	0.0770202	standard
1.8666	0.332129	standard
1.89164	0.539891	standard
1.91689	0.411712	standard
1.94191	0.166102	standard
1.96068	0.00666812	standard
1.98506	0.00393513	standard
2.26239	0.600074	standard
2.28691	1.00006	standard
2.31127	0.392845	standard
2.97297	0.571513	standard
2.99874	0.665788	standard
3.02371	0.530763	standard
3.04139	0.0149604	standard
1.82131	0.0025878	standard
1.84088	0.00543303	standard
1.85392	0.0775918	standard
1.85628	0.080168	standard
1.87352	0.337086	standard
1.89235	0.524748	standard
1.91124	0.401345	standard
1.93001	0.150416	standard
1.9441	0.0061618	standard
1.96255	0.00343229	standard
2.26815	0.573081	standard
2.28656	1.00018	standard
2.30491	0.41617	standard
2.94649	0.00413256	standard
2.97915	0.528977	standard
2.99843	0.636089	standard
3.01724	0.5229	standard
3.03105	0.0149453	standard
1.83577	0.00270812	standard
1.85136	0.0054638	standard
1.86207	0.0826416	standard
1.86359	0.0843374	standard
1.87766	0.340592	standard
1.89272	0.525204	standard
1.90777	0.402364	standard
1.92272	0.141651	standard
1.93408	0.00595565	standard
1.94897	0.00312223	standard
2.27166	0.561612	standard
2.28639	1.00106	standard
2.30111	0.433132	standard
2.95657	0.00649478	standard
2.98287	0.498574	standard
2.99828	0.626675	standard
3.01336	0.519273	standard
3.02462	0.0152013	standard
1.84549	0.00271822	standard
1.8583	0.00551253	standard
1.86731	0.0847218	standard
1.86846	0.0856948	standard
1.88029	0.341417	standard
1.89287	0.526218	standard
1.90543	0.401726	standard
1.91786	0.135844	standard
1.9274	0.0058044	standard
1.93975	0.00301544	standard
2.27404	0.549471	standard
2.28631	1.00056	standard
2.29856	0.442679	standard
2.96333	0.0074704	standard
2.97847	0.0237095	standard
2.98539	0.462953	standard
2.99821	0.621514	standard
3.01079	0.507808	standard
3.02033	0.0153188	standard
1.85232	0.00272317	standard
1.86337	0.0054526	standard
1.87118	0.0867029	standard
1.87203	0.0875368	standard
1.88218	0.34793	standard
1.893	0.519883	standard
1.90372	0.397772	standard
1.91438	0.132139	standard
1.92252	0.00575203	standard
1.93321	0.00294229	standard
2.27574	0.539775	standard
2.28626	1.00059	standard
2.29674	0.454604	standard
2.96818	0.00857024	standard
2.98118	0.0247703	standard
2.98717	0.425249	standard
2.99815	0.607072	standard
3.00896	0.499104	standard
3.01698	0.018112	standard
1.8551	0.00265729	standard
1.86536	0.00549556	standard
1.87266	0.0874606	standard
1.87343	0.0885913	standard
1.88298	0.352652	standard
1.89304	0.523536	standard
1.90304	0.401445	standard
1.91294	0.127124	standard
1.92054	0.00572203	standard
1.93053	0.00291725	standard
2.27642	0.535324	standard
2.28622	1.00058	standard
2.29603	0.457204	standard
2.97012	0.00915609	standard
2.98228	0.0253762	standard
2.9879	0.404485	standard
2.99812	0.601841	standard
3.00824	0.489027	standard
3.01579	0.0185617	standard
1.85748	0.00268041	standard
1.86705	0.00555037	standard
1.87395	0.0888122	standard
1.87461	0.089837	standard
1.88363	0.346207	standard
1.89308	0.52121	standard
1.90244	0.401021	standard
1.91171	0.129007	standard
1.91887	0.00568849	standard
1.92825	0.00298432	standard
2.27701	0.534216	standard
2.28622	1.00063	standard
2.29541	0.463708	standard
2.9718	0.00981289	standard
2.98325	0.0260794	standard
2.98854	0.384238	standard
2.99814	0.593569	standard
3.00759	0.486539	standard
3.01471	0.0192493	standard
1.86144	0.0028072	standard
1.86994	0.0055936	standard
1.87611	0.0885406	standard
1.87674	0.0898343	standard
1.88473	0.355256	standard
1.89314	0.53518	standard
1.90144	0.403673	standard
1.90972	0.126559	standard
1.91606	0.00568204	standard
1.92439	0.00295024	standard
2.27802	0.530593	standard
2.2862	1.00248	standard
2.29437	0.470131	standard
2.9746	0.0111671	standard
2.98486	0.0273988	standard
2.98926	0.34902	standard
2.98989	0.350297	standard
2.9981	0.567115	standard
3.00653	0.469175	standard
3.01288	0.0206465	standard
3.02121	0.005886	standard
1.86313	0.0028122	standard
1.87121	0.00556561	standard
1.87703	0.0905752	standard
1.87751	0.0916499	standard
1.88517	0.351864	standard
1.89314	0.530862	standard
1.90103	0.40458	standard
1.90883	0.124607	standard
1.91487	0.00561945	standard
1.9227	0.00282541	standard
2.27841	0.527022	standard
2.28618	1.00311	standard
2.29393	0.477825	standard
2.97579	0.011837	standard
2.98557	0.0281536	standard
2.98963	0.332437	standard
2.99041	0.334519	standard
2.99809	0.55648	standard
3.00606	0.458221	standard
3.01215	0.0212007	standard
3.02	0.00637612	standard
1.86462	0.00274524	standard
1.87231	0.005638	standard
1.87827	0.0952421	standard
1.88557	0.356372	standard
1.89317	0.53527	standard
1.90063	0.407149	standard
1.90804	0.123747	standard
1.91379	0.00561915	standard
1.92121	0.0028254	standard
2.27881	0.527738	standard
2.28617	1.00238	standard
2.29353	0.477236	standard
2.97688	0.0125889	standard
2.98615	0.0287014	standard
2.98996	0.321415	standard
2.99087	0.323575	standard
2.99809	0.536283	standard
3.00567	0.442259	standard
3.0115	0.0217763	standard
3.01893	0.0068845	standard
1.86729	0.00284817	standard
1.87419	0.00555072	standard
1.87927	0.0895602	standard
1.87973	0.0913921	standard
1.88632	0.352238	standard
1.8932	0.542526	standard
1.89997	0.409474	standard
1.9067	0.12475	standard
1.91191	0.005538	standard
1.91873	0.0028443	standard
2.27947	0.51665	standard
2.28616	1.00112	standard
2.29285	0.473656	standard
2.97869	0.0138376	standard
2.98613	0.0206295	standard
2.98723	0.0295488	standard
2.99062	0.30426	standard
2.99161	0.306061	standard
2.99815	0.488167	standard
3.00496	0.403895	standard
3.01035	0.02316	standard
3.01711	0.00789789	standard
1.87126	0.00286325	standard
1.8771	0.00554501	standard
1.88166	0.0961744	standard
1.88736	0.362129	standard
1.89318	0.571933	standard
1.89894	0.416011	standard
1.90462	0.120286	standard
1.90905	0.005546	standard
1.91477	0.00271252	standard
2.28049	0.514205	standard
2.28616	1.00121	standard
2.2918	0.483363	standard
2.98154	0.0169586	standard
2.98769	0.0225594	standard
2.98891	0.0318693	standard
2.99158	0.278788	standard
2.9928	0.281994	standard
2.9977	0.420618	standard
2.99841	0.423834	standard
3.00367	0.349234	standard
3.00412	0.346222	standard
3.00862	0.0276269	standard
3.01426	0.0104086	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