DL-3-aminoisobutyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01048
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
	pKa	2.29
	pKa	9.83
	Note 1	None

Sample description:

Compound	Type	Concentration
DL-3-Aminoisobutyric 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	13	11	12
8	1.184	-12.5	-12.5	7.284	0	0
9	0	1.184	-12.5	7.284	0	0
10	0	0	1.184	7.284	0	0
13	0	0	0	2.596	5.307	8.602
11	0	0	0	0	3.017	-12.751
12	0	0	0	0	0	3.09

Spectra

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

PPM	Amplitude	Peak Type
1.17667	0.998452	standard
1.19124	1.00036	standard
2.5602	0.0210035	standard
2.57114	0.0291369	standard
2.5748	0.068275	standard
2.58564	0.0748182	standard
2.58929	0.0904686	standard
2.59177	0.0824543	standard
2.60027	0.081951	standard
2.60264	0.0941453	standard
2.6064	0.077629	standard
2.61716	0.0725587	standard
2.62085	0.0298424	standard
2.6317	0.0235525	standard
2.99691	0.112322	standard
3.00762	0.116254	standard
3.0224	0.229992	standard
3.03311	0.219591	standard
3.07116	0.230297	standard
3.08826	0.215824	standard
3.09668	0.117463	standard
3.11375	0.110837	standard
0.872386	0.00988412	standard
1.09361	0.735698	standard
1.26565	1.0	standard
1.48972	0.0139451	standard
1.59932	0.00891612	standard
1.73402	0.00395713	standard
2.15338	0.0300641	standard
2.29789	0.0515241	standard
2.31251	0.054759	standard
2.35122	0.06241	standard
2.44935	0.0631302	standard
2.48949	0.108265	standard
2.51687	0.0956031	standard
2.5524	0.0526181	standard
2.60889	0.049637	standard
2.65243	0.124432	standard
2.68422	0.100409	standard
2.72955	0.0498401	standard
2.82342	0.133026	standard
2.89445	0.062748	standard
2.98566	0.854882	standard
3.11825	0.277478	standard
3.18153	0.171865	standard
1.12296	0.813314	standard
1.24025	1.00001	standard
2.29759	0.0233055	standard
2.39574	0.040508	standard
2.41116	0.0509736	standard
2.42879	0.0561362	standard
2.50651	0.065566	standard
2.52632	0.0958749	standard
2.54476	0.0887827	standard
2.63934	0.111091	standard
2.75683	0.0898204	standard
2.78971	0.034634	standard
2.8735	0.0493601	standard
3.0047	0.816067	standard
3.09607	0.284071	standard
3.1387	0.219609	standard
3.20922	0.0134971	standard
3.34823	0.011934	standard
1.138	0.864516	standard
1.22718	1.00003	standard
2.37157	0.0215094	standard
2.44508	0.0365545	standard
2.45951	0.052615	standard
2.46884	0.053689	standard
2.54522	0.091057	standard
2.55845	0.0885062	standard
2.63088	0.108264	standard
2.64903	0.0770962	standard
2.72068	0.082158	standard
2.81013	0.032893	standard
2.85567	0.010918	standard
2.92506	0.0282776	standard
3.01518	0.718019	standard
3.0826	0.282534	standard
3.11883	0.245737	standard
3.1743	0.0216416	standard
3.2768	0.016913	standard
1.14308	0.881538	standard
1.22267	1.0	standard
2.39636	0.0211553	standard
2.46155	0.0354147	standard
2.47545	0.0540223	standard
2.48172	0.053268	standard
2.55152	0.0892616	standard
2.56318	0.0882831	standard
2.62788	0.107746	standard
2.64402	0.0770951	standard
2.70791	0.080527	standard
2.7879	0.0303343	standard
2.87491	0.016023	standard
2.93721	0.0308011	standard
3.01929	0.602614	standard
3.0776	0.281588	standard
3.11278	0.251413	standard
3.16233	0.0236671	standard
3.2534	0.021341	standard
1.14716	0.892505	standard
1.21902	1.00001	standard
2.4163	0.0209544	standard
2.4748	0.0345941	standard
2.48815	0.0554584	standard
2.55683	0.0877151	standard
2.56686	0.0873443	standard
2.62525	0.106116	standard
2.64008	0.0764196	standard
2.69753	0.079932	standard
2.76975	0.0287003	standard
2.89063	0.0184238	standard
2.94683	0.032281	standard
3.0186	0.479981	standard
3.02541	0.49129	standard
3.07338	0.27899	standard
3.10825	0.254448	standard
3.15292	0.027576	standard
3.23494	0.0246252	standard
1.16562	0.957554	standard
1.20191	1.00005	standard
2.50625	0.0209054	standard
2.53439	0.0306052	standard
2.54272	0.0616428	standard
2.57065	0.0756665	standard
2.57867	0.0871839	standard
2.58366	0.0838097	standard
2.60731	0.0835822	standard
2.61198	0.100782	standard
2.62026	0.0779003	standard
2.64818	0.0771138	standard
2.65655	0.0304529	standard
2.68456	0.0241544	standard
2.95988	0.0551755	standard
2.98757	0.0642325	standard
3.02356	0.303161	standard
3.0507	0.544418	standard
3.09207	0.247681	standard
3.11393	0.0620644	standard
3.15575	0.0574717	standard
1.17178	0.989262	standard
1.19603	1.00051	standard
2.5363	0.0202705	standard
2.55467	0.0290146	standard
2.56057	0.0644071	standard
2.5788	0.0748467	standard
2.5847	0.0882573	standard
2.58839	0.0819679	standard
2.6032	0.0837048	standard
2.60685	0.0970817	standard
2.6128	0.0797509	standard
2.63106	0.0771648	standard
2.63699	0.0309643	standard
2.6553	0.0245795	standard
2.98124	0.0827083	standard
2.99939	0.0887211	standard
3.0237	0.268494	standard
3.04184	0.241795	standard
3.06097	0.271867	standard
3.08915	0.235106	standard
3.10342	0.0892727	standard
3.13161	0.082371	standard
1.17486	0.996168	standard
1.19303	1.00021	standard
2.55127	0.0207375	standard
2.56492	0.0289031	standard
2.56948	0.0659648	standard
2.58305	0.0749113	standard
2.58761	0.0906589	standard
2.59056	0.0827332	standard
2.60127	0.0824	standard
2.60427	0.095172	standard
2.60882	0.0791042	standard
2.62238	0.0744671	standard
2.62696	0.0302371	standard
2.64062	0.0239415	standard
2.99116	0.100733	standard
3.00464	0.105079	standard
3.02309	0.2455	standard
3.03648	0.228582	standard
3.06713	0.245589	standard
3.08841	0.223885	standard
3.09896	0.106407	standard
3.12029	0.0990041	standard
1.17668	1.00038	standard
1.19124	1.0002	standard
2.5603	0.0210275	standard
2.57113	0.0289825	standard
2.57487	0.0692327	standard
2.58563	0.0759199	standard
2.58929	0.0906101	standard
2.59177	0.0825504	standard
2.6002	0.0808844	standard
2.60264	0.0937113	standard
2.6064	0.0776106	standard
2.61716	0.072581	standard
2.62085	0.0298484	standard
2.6317	0.0235605	standard
2.99691	0.112371	standard
3.00762	0.116314	standard
3.0224	0.230354	standard
3.03311	0.220048	standard
3.0712	0.230698	standard
3.08826	0.215898	standard
3.09668	0.117518	standard
3.11375	0.110874	standard
1.17791	1.00051	standard
1.19005	1.00052	standard
2.56625	0.0216245	standard
2.57528	0.0290424	standard
2.57839	0.0700241	standard
2.58737	0.0759153	standard
2.59046	0.0917868	standard
2.59256	0.0823975	standard
2.59951	0.0818015	standard
2.60154	0.0922206	standard
2.60469	0.0771846	standard
2.61366	0.0714756	standard
2.61682	0.0296934	standard
2.62585	0.0233125	standard
3.00058	0.120993	standard
3.0094	0.124543	standard
3.0218	0.219164	standard
3.03073	0.213459	standard
3.07398	0.21904	standard
3.08826	0.211052	standard
3.0952	0.12541	standard
3.10948	0.120078	standard
1.1788	1.0007	standard
1.18919	1.00144	standard
2.57051	0.0217575	standard
2.57824	0.0292223	standard
2.58091	0.0701202	standard
2.58855	0.0765641	standard
2.59123	0.0917886	standard
2.59307	0.0816334	standard
2.59899	0.079786	standard
2.60083	0.0895927	standard
2.60351	0.0763872	standard
2.61119	0.0705762	standard
2.61386	0.0297472	standard
2.62158	0.0227945	standard
3.00306	0.127034	standard
3.01069	0.130692	standard
3.02131	0.211104	standard
3.02894	0.208398	standard
3.07606	0.209223	standard
3.08836	0.207592	standard
3.0943	0.131182	standard
3.10652	0.12691	standard
1.17912	0.999846	standard
1.18884	1.0	standard
2.5722	0.0216905	standard
2.57942	0.0284571	standard
2.58196	0.0704136	standard
2.58904	0.0758844	standard
2.59164	0.0915944	standard
2.59327	0.0821985	standard
2.59878	0.0804382	standard
2.60053	0.0901868	standard
2.60302	0.0764742	standard
2.6102	0.070115	standard
2.61267	0.0296656	standard
2.6199	0.0226655	standard
3.00405	0.128138	standard
3.01119	0.132295	standard
3.02111	0.208067	standard
3.02815	0.205464	standard
3.07695	0.206346	standard
3.08836	0.204558	standard
3.09392	0.132493	standard
3.10542	0.129472	standard
1.17944	0.99502	standard
1.18854	1.0	standard
2.57368	0.0216935	standard
2.5804	0.0280179	standard
2.58286	0.0688634	standard
2.58953	0.0763809	standard
2.5919	0.0925348	standard
2.59347	0.0817775	standard
2.59869	0.081957	standard
2.60022	0.0905992	standard
2.6026	0.0767001	standard
2.6093	0.0699388	standard
2.61169	0.0293129	standard
2.61841	0.0226205	standard
3.00494	0.131785	standard
3.01159	0.134653	standard
3.02091	0.204483	standard
3.02755	0.203115	standard
3.07774	0.203331	standard
3.08846	0.203216	standard
3.09361	0.135267	standard
3.10442	0.131552	standard
1.17994	0.996099	standard
1.18805	1.0	standard
2.57616	0.0221315	standard
2.58218	0.0284843	standard
2.58431	0.0704474	standard
2.59022	0.0762361	standard
2.59233	0.091104	standard
2.59378	0.080906	standard
2.59838	0.0815173	standard
2.5998	0.0926187	standard
2.60184	0.0768543	standard
2.60782	0.0699886	standard
2.60991	0.0291043	standard
2.61593	0.0225565	standard
3.00642	0.135567	standard
3.01228	0.138308	standard
3.02051	0.201548	standard
3.02646	0.199509	standard
3.07903	0.199585	standard
3.08856	0.199696	standard
3.09321	0.138743	standard
3.10274	0.135949	standard
1.18019	0.995666	standard
1.18785	1.0	standard
2.57725	0.0221505	standard
2.58287	0.0286345	standard
2.58493	0.0698729	standard
2.59058	0.0768472	standard
2.59252	0.0926068	standard
2.59388	0.0814084	standard
2.59824	0.0815031	standard
2.59959	0.0918156	standard
2.60154	0.0768563	standard
2.60723	0.0695904	standard
2.60922	0.028981	standard
2.61484	0.0221585	standard
3.00703	0.137574	standard
3.01258	0.13984	standard
3.02042	0.199931	standard
3.02597	0.198016	standard
3.07953	0.197449	standard
3.08856	0.198589	standard
3.09302	0.140287	standard
3.10204	0.137484	standard
1.18033	0.995192	standard
1.18765	1.0	standard
2.57815	0.0221325	standard
2.58356	0.0287864	standard
2.5855	0.070252	standard
2.59081	0.0758879	standard
2.59273	0.0920731	standard
2.59398	0.0818027	standard
2.59814	0.0819038	standard
2.59939	0.0913236	standard
2.60132	0.0765944	standard
2.60663	0.0697952	standard
2.60853	0.0289944	standard
2.61395	0.0221395	standard
3.00752	0.139046	standard
3.01288	0.141233	standard
3.02022	0.198378	standard
3.02557	0.196535	standard
3.08003	0.195937	standard
3.08866	0.197739	standard
3.09282	0.140582	standard
3.10135	0.138901	standard
1.18071	1.0	standard
1.18733	0.994178	standard
2.57983	0.0221485	standard
2.58475	0.02934	standard
2.58642	0.069421	standard
2.58745	0.0363212	standard
2.59131	0.0763227	standard
2.59303	0.0908042	standard
2.59419	0.0812896	standard
2.59793	0.081615	standard
2.59909	0.0917645	standard
2.60082	0.0765666	standard
2.60571	0.0701544	standard
2.60745	0.0288813	standard
2.61236	0.0221345	standard
3.00841	0.141664	standard
3.01327	0.143633	standard
3.02002	0.195466	standard
3.02488	0.194055	standard
3.08092	0.193304	standard
3.08876	0.195359	standard
3.09252	0.143124	standard
3.10036	0.141309	standard
1.1812	1.0	standard
1.18678	0.992391	standard
2.58231	0.0221595	standard
2.58642	0.0283796	standard
2.58797	0.0702079	standard
2.59206	0.0770032	standard
2.5935	0.0924541	standard
2.59446	0.0821882	standard
2.59767	0.0811785	standard
2.59862	0.0894329	standard
2.60013	0.0749432	standard
2.60422	0.0703811	standard
2.60567	0.029149	standard
2.60978	0.0221815	standard
3.0098	0.144486	standard
3.01387	0.147591	standard
3.01962	0.191877	standard
3.02369	0.189946	standard
3.08231	0.189464	standard
3.08885	0.191719	standard
3.09212	0.148149	standard
3.09867	0.144874	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

DL-3-aminoisobutyric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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