2-Amino-4-ethylsulfanylbutanoic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01312
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
2-amino-4-ethylsulfanylbutanoic 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

	11	12	13	14	15	16	17	18	19	20
11	1.228	-12.4	0	7.352	7.352	0	0	0	0	0
12	0	1.228	0	7.352	7.352	0	0	0	0	0
13	0	0	1.228	7.352	7.352	0	0	0	0	0
14	0	0	0	2.6	-12.4	0	0	0	0	0
15	0	0	0	0	2.6	0	0	0	0	0
16	0	0	0	0	0	2.107	-14.569	8.931	5.241	7.083
17	0	0	0	0	0	0	2.167	5.496	10.675	5.296
18	0	0	0	0	0	0	0	2.663	-13.621	0
19	0	0	0	0	0	0	0	0	2.665	0
20	0	0	0	0	0	0	0	0	0	3.841

Spectra

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

PPM	Amplitude	Peak Type
1.21304	0.49942	standard
1.22773	1.00013	standard
1.24248	0.502426	standard
2.06734	0.0166177	standard
2.08146	0.0445032	standard
2.09619	0.0819837	standard
2.11055	0.130204	standard
2.12491	0.11904	standard
2.1342	0.0506797	standard
2.13912	0.0540861	standard
2.14495	0.0526563	standard
2.15019	0.0862784	standard
2.16109	0.0917529	standard
2.16595	0.0578182	standard
2.17713	0.0631511	standard
2.18953	0.026026	standard
2.19086	0.026385	standard
2.19517	0.0229797	standard
2.206	0.0191573	standard
2.21779	0.00171303	standard
2.578	0.168007	standard
2.59274	0.498128	standard
2.60742	0.503797	standard
2.62213	0.169545	standard
2.63679	0.0132098	standard
2.64897	0.238774	standard
2.66376	0.351775	standard
2.6793	0.210402	standard
2.69261	0.00868802	standard
3.82884	0.116106	standard
3.83976	0.140016	standard
3.84268	0.139948	standard
3.85357	0.116222	standard
1.00906	0.210124	standard
1.03627	0.356066	standard
1.22545	1.0	standard
1.39502	0.645915	standard
1.80885	0.049019	standard
1.87814	0.0656011	standard
1.95937	0.119435	standard
2.03736	0.154546	standard
2.10164	0.158619	standard
2.20463	0.354632	standard
2.33224	0.473099	standard
2.36144	0.468728	standard
2.51489	0.946014	standard
2.70122	0.573709	standard
2.74355	0.323103	standard
2.84626	0.147624	standard
2.87157	0.164273	standard
2.90935	0.175477	standard
3.70035	0.158935	standard
3.84	0.282734	standard
3.99633	0.136893	standard
1.10137	0.392878	standard
1.22475	1.0	standard
1.34351	0.589754	standard
1.92797	0.054685	standard
1.96344	0.0652076	standard
2.03886	0.160641	standard
2.06307	0.14455	standard
2.13781	0.16581	standard
2.1724	0.197714	standard
2.19218	0.186998	standard
2.21803	0.179199	standard
2.2866	0.170862	standard
2.30268	0.174754	standard
2.41944	0.211171	standard
2.43161	0.207526	standard
2.54283	0.725341	standard
2.55754	0.615868	standard
2.66703	0.611762	standard
2.78519	0.231239	standard
3.74319	0.135084	standard
3.8432	0.242544	standard
3.94503	0.135003	standard
1.1336	0.40796	standard
1.22517	1.00001	standard
1.31605	0.552063	standard
1.80325	0.00292712	standard
1.90849	0.00644213	standard
1.98329	0.0570583	standard
2.00773	0.063907	standard
2.06886	0.171042	standard
2.14756	0.161791	standard
2.17377	0.195549	standard
2.25465	0.188774	standard
2.32494	0.023507	standard
2.36167	0.0152311	standard
2.46524	0.189772	standard
2.46924	0.189593	standard
2.5097	0.046914	standard
2.55686	0.550719	standard
2.58056	0.389275	standard
2.649	0.580523	standard
2.6817	0.294304	standard
2.74695	0.185598	standard
2.77328	0.129567	standard
3.76768	0.142491	standard
3.84237	0.228481	standard
3.91914	0.126919	standard
1.1442	0.415516	standard
1.22559	1.00002	standard
1.30666	0.542828	standard
1.84054	0.00301412	standard
1.9314	0.00658313	standard
2.00089	0.0581251	standard
2.02295	0.0640161	standard
2.07729	0.171521	standard
2.12455	0.101787	standard
2.14807	0.158775	standard
2.16923	0.186302	standard
2.18402	0.169427	standard
2.24431	0.178355	standard
2.34272	0.0160122	standard
2.40591	0.0125111	standard
2.48084	0.188496	standard
2.56148	0.52847	standard
2.58821	0.344486	standard
2.64337	0.535221	standard
2.67794	0.294518	standard
2.72773	0.165618	standard
2.74775	0.147939	standard
2.75931	0.133599	standard
3.7752	0.141875	standard
3.8422	0.221679	standard
3.9105	0.123935	standard
1.15272	0.423172	standard
1.22594	1.0	standard
1.29912	0.537424	standard
1.8699	0.00320712	standard
1.93606	0.00546512	standard
1.94985	0.00698512	standard
2.01456	0.058742	standard
2.03537	0.0634213	standard
2.08342	0.170318	standard
2.10534	0.108597	standard
2.12557	0.0996251	standard
2.14779	0.155361	standard
2.16587	0.182185	standard
2.1822	0.164756	standard
2.23498	0.160779	standard
2.32388	0.0120981	standard
2.38141	0.0130991	standard
2.44409	0.0106052	standard
2.49292	0.18422	standard
2.56523	0.513545	standard
2.59504	0.319431	standard
2.6386	0.521358	standard
2.67481	0.296764	standard
2.71138	0.172184	standard
2.74023	0.146625	standard
2.74798	0.138713	standard
3.78139	0.138617	standard
3.84211	0.214175	standard
3.90357	0.121799	standard
1.19062	0.466538	standard
1.22733	1.0	standard
1.26406	0.517297	standard
1.99785	0.00686775	standard
2.03311	0.017968	standard
2.07041	0.0644431	standard
2.09432	0.0714011	standard
2.10535	0.155185	standard
2.12211	0.077889	standard
2.13898	0.170449	standard
2.16386	0.106657	standard
2.17035	0.103628	standard
2.17787	0.0876857	standard
2.19843	0.0720333	standard
2.23497	0.014935	standard
2.24296	0.0144875	standard
2.27106	0.010721	standard
2.30077	0.00208413	standard
2.54557	0.178533	standard
2.58226	0.497324	standard
2.61909	0.532212	standard
2.62693	0.310204	standard
2.65633	0.234235	standard
2.66516	0.405426	standard
2.70312	0.184502	standard
3.81063	0.120339	standard
3.83988	0.162871	standard
3.843	0.162873	standard
3.8723	0.118503	standard
1.20311	0.486299	standard
1.22761	1.00004	standard
1.25212	0.509583	standard
2.0376	0.0107207	standard
2.06122	0.0307347	standard
2.08578	0.072615	standard
2.10961	0.147926	standard
2.13359	0.180684	standard
2.14166	0.110848	standard
2.15968	0.130005	standard
2.1673	0.07223	standard
2.18595	0.0644334	standard
2.20912	0.0203174	standard
2.216	0.0179094	standard
2.23439	0.0142875	standard
2.25395	0.00180212	standard
2.56353	0.171208	standard
2.58802	0.497799	standard
2.61252	0.493576	standard
2.63796	0.335872	standard
2.66465	0.388812	standard
2.68981	0.198367	standard
2.711	0.00770925	standard
3.82072	0.116918	standard
3.83935	0.147603	standard
3.84321	0.147593	standard
3.8619	0.116931	standard
1.20935	0.496294	standard
1.22771	1.00007	standard
1.24609	0.502767	standard
2.05644	0.0138467	standard
2.07411	0.0387104	standard
2.0925	0.0788078	standard
2.11041	0.133678	standard
2.1281	0.153106	standard
2.14063	0.060861	standard
2.14665	0.134701	standard
2.16051	0.0979042	standard
2.1664	0.0617842	standard
2.18027	0.0630347	standard
2.19734	0.0239168	standard
2.20288	0.0206261	standard
2.21652	0.0169785	standard
2.23114	0.00167625	standard
2.57259	0.167888	standard
2.59092	0.494215	standard
2.60935	0.500947	standard
2.62774	0.174914	standard
2.6453	0.243246	standard
2.66403	0.363574	standard
2.68322	0.204344	standard
2.69983	0.00787106	standard
3.82582	0.11633	standard
3.83955	0.142443	standard
3.84293	0.142363	standard
3.85669	0.116254	standard
1.21304	0.49941	standard
1.22773	1.00013	standard
1.24244	0.502208	standard
2.06734	0.0166197	standard
2.08146	0.0445094	standard
2.09619	0.0819837	standard
2.11055	0.130192	standard
2.12491	0.119021	standard
2.1342	0.0506637	standard
2.13912	0.0540583	standard
2.14494	0.0525232	standard
2.15024	0.0862968	standard
2.16109	0.0917616	standard
2.16595	0.0578275	standard
2.17702	0.0625828	standard
2.18953	0.026014	standard
2.19087	0.0263764	standard
2.19517	0.0229757	standard
2.206	0.0191583	standard
2.2178	0.001712	standard
2.57805	0.169628	standard
2.59274	0.498127	standard
2.60742	0.503788	standard
2.62213	0.169539	standard
2.63679	0.0132047	standard
2.64897	0.238762	standard
2.66376	0.351738	standard
2.6793	0.210396	standard
2.69255	0.00873525	standard
3.82889	0.116243	standard
3.83976	0.140343	standard
3.84265	0.140236	standard
3.85357	0.116207	standard
1.21552	0.503678	standard
1.22777	1.00271	standard
1.24002	0.503677	standard
2.07438	0.0183268	standard
2.08615	0.0479037	standard
2.09842	0.0841861	standard
2.11039	0.126681	standard
2.12234	0.113111	standard
2.1342	0.0462403	standard
2.1392	0.0446873	standard
2.14824	0.0478167	standard
2.15262	0.081253	standard
2.16163	0.087769	standard
2.16589	0.0546818	standard
2.17504	0.0624147	standard
2.18521	0.0283101	standard
2.18647	0.0285515	standard
2.19013	0.0241536	standard
2.19916	0.0202582	standard
2.2091	0.00172422	standard
2.58167	0.170163	standard
2.59391	0.498528	standard
2.60616	0.503585	standard
2.61841	0.169493	standard
2.6413	0.0121535	standard
2.65145	0.237179	standard
2.66367	0.348206	standard
2.67668	0.212872	standard
2.68808	0.00867908	standard
3.83087	0.116129	standard
3.83992	0.13888	standard
3.84244	0.138882	standard
3.85149	0.116129	standard
1.21731	0.503884	standard
1.22777	1.00364	standard
1.23831	0.50615	standard
2.07934	0.0197958	standard
2.0894	0.0510395	standard
2.09994	0.0857093	standard
2.11017	0.125527	standard
2.12041	0.110566	standard
2.1306	0.0415994	standard
2.1429	0.0404935	standard
2.15061	0.0454976	standard
2.15446	0.0781586	standard
2.16217	0.0856018	standard
2.1658	0.0525784	standard
2.17376	0.0629843	standard
2.18222	0.0293551	standard
2.1836	0.0295995	standard
2.18668	0.025536	standard
2.19439	0.0215762	standard
2.20286	0.00176256	standard
2.58424	0.170316	standard
2.59476	0.501084	standard
2.60525	0.503912	standard
2.61578	0.170702	standard
2.64446	0.0121024	standard
2.65321	0.236396	standard
2.6636	0.346682	standard
2.67484	0.215174	standard
2.68476	0.00874907	standard
3.83236	0.116459	standard
3.8401	0.139269	standard
3.84226	0.139263	standard
3.85	0.11646	standard
1.218	0.503648	standard
1.22777	1.00415	standard
1.23761	0.506246	standard
2.08133	0.0204368	standard
2.09067	0.0514261	standard
2.10046	0.0863711	standard
2.1101	0.124301	standard
2.11961	0.108635	standard
2.12911	0.0406965	standard
2.13686	0.00491001	standard
2.14449	0.0396774	standard
2.1516	0.0448579	standard
2.1552	0.0772951	standard
2.16237	0.0846608	standard
2.16581	0.0518501	standard
2.17316	0.0625682	standard
2.1811	0.030058	standard
2.18243	0.0303184	standard
2.18529	0.0261829	standard
2.19241	0.022121	standard
2.2004	0.00177292	standard
2.58533	0.170328	standard
2.5951	0.500013	standard
2.60491	0.501787	standard
2.61469	0.170627	standard
2.64575	0.0119476	standard
2.65387	0.237007	standard
2.6636	0.350651	standard
2.67415	0.215236	standard
2.68344	0.00890257	standard
3.83296	0.116766	standard
3.84019	0.139057	standard
3.84225	0.138919	standard
3.84941	0.116846	standard
1.2186	0.503629	standard
1.22777	1.00468	standard
1.23697	0.506647	standard
2.08301	0.0214268	standard
2.09175	0.0524298	standard
2.10098	0.0866917	standard
2.10998	0.124343	standard
2.11892	0.106601	standard
2.12782	0.0399197	standard
2.13602	0.00333825	standard
2.13849	0.00391472	standard
2.14578	0.0391452	standard
2.15249	0.0443699	standard
2.15585	0.0761137	standard
2.16256	0.0831075	standard
2.16581	0.0515285	standard
2.17276	0.063283	standard
2.1801	0.0308361	standard
2.18135	0.0310953	standard
2.18401	0.0267744	standard
2.19082	0.0225711	standard
2.19832	0.0017768	standard
2.58623	0.170377	standard
2.59542	0.504991	standard
2.60459	0.504181	standard
2.6138	0.170614	standard
2.64684	0.0119438	standard
2.65452	0.23496	standard
2.66359	0.346071	standard
2.67345	0.21589	standard
2.68227	0.00900824	standard
3.83345	0.116818	standard
3.84017	0.137889	standard
3.84219	0.137892	standard
3.84891	0.116812	standard
1.21961	0.501131	standard
1.22782	1.0	standard
1.23598	0.501202	standard
2.08579	0.0220738	standard
2.09362	0.0528932	standard
2.10179	0.0864493	standard
2.10976	0.121696	standard
2.11769	0.104691	standard
2.12554	0.0378628	standard
2.13277	0.00250441	standard
2.14162	0.003242	standard
2.14807	0.0377179	standard
2.15397	0.0427867	standard
2.15699	0.0730399	standard
2.16296	0.0810425	standard
2.16582	0.0502555	standard
2.17206	0.0625952	standard
2.17846	0.0312435	standard
2.1797	0.0314932	standard
2.18203	0.0274554	standard
2.18804	0.023207	standard
2.19476	0.00177147	standard
2.58772	0.168416	standard
2.59591	0.49963	standard
2.60406	0.498575	standard
2.61221	0.16862	standard
2.64881	0.0110218	standard
2.65556	0.231343	standard
2.66357	0.347877	standard
2.67237	0.213652	standard
2.68021	0.009247	standard
3.83434	0.115711	standard
3.84026	0.135757	standard
3.8421	0.135756	standard
3.84802	0.115712	standard
1.22006	0.500871	standard
1.22782	1.0	standard
1.23553	0.50094	standard
2.08688	0.0224388	standard
2.09432	0.0544283	standard
2.10209	0.0873203	standard
2.10966	0.120535	standard
2.11719	0.10267	standard
2.12465	0.0374227	standard
2.13147	0.00235101	standard
2.14291	0.003117	standard
2.14896	0.037355	standard
2.15466	0.0424915	standard
2.15749	0.0723114	standard
2.16316	0.0807276	standard
2.16582	0.0501656	standard
2.17174	0.0636323	standard
2.17787	0.0319595	standard
2.179	0.0321386	standard
2.18124	0.0278123	standard
2.18685	0.023527	standard
2.19328	0.00177521	standard
2.58836	0.169498	standard
2.59613	0.498137	standard
2.60386	0.498185	standard
2.61162	0.168418	standard
2.64959	0.0111699	standard
2.65596	0.23035	standard
2.66357	0.347196	standard
2.67197	0.212709	standard
2.67942	0.00936354	standard
3.83464	0.115678	standard
3.84037	0.137651	standard
3.842	0.13765	standard
3.84772	0.115679	standard
1.22046	0.500974	standard
1.22782	1.0	standard
1.23516	0.503975	standard
2.08797	0.0227928	standard
2.09501	0.0544964	standard
2.10239	0.0868868	standard
2.10956	0.120902	standard
2.1167	0.101606	standard
2.12376	0.0371086	standard
2.13028	0.00224301	standard
2.1441	0.003021	standard
2.14985	0.0370119	standard
2.15526	0.0423526	standard
2.15788	0.0716723	standard
2.16331	0.0793782	standard
2.16582	0.0500506	standard
2.17145	0.063399	standard
2.17725	0.0319385	standard
2.17844	0.0322888	standard
2.18044	0.0284209	standard
2.18586	0.023841	standard
2.192	0.00177207	standard
2.58895	0.169638	standard
2.59631	0.499549	standard
2.60367	0.498191	standard
2.61102	0.168384	standard
2.65027	0.0112489	standard
2.65635	0.230179	standard
2.66357	0.344304	standard
2.67152	0.216727	standard
2.67864	0.00949198	standard
3.83504	0.115882	standard
3.84035	0.135942	standard
3.84201	0.135941	standard
3.84733	0.115883	standard
1.22115	0.500781	standard
1.22782	1.0	standard
1.23449	0.50078	standard
2.08975	0.0232539	standard
2.0962	0.0540225	standard
2.1029	0.0855493	standard
2.1094	0.119828	standard
2.11587	0.101006	standard
2.12237	0.0362386	standard
2.1282	0.00212911	standard
2.14619	0.002916	standard
2.15134	0.0368248	standard
2.15624	0.0419192	standard
2.15868	0.0700457	standard
2.1636	0.0779188	standard
2.16593	0.0491004	standard
2.16963	0.0383551	standard
2.17103	0.0642327	standard
2.17613	0.0318014	standard
2.17738	0.0321474	standard
2.17916	0.0284501	standard
2.18408	0.024257	standard
2.18973	0.00176101	standard
2.58995	0.169759	standard
2.59662	0.497739	standard
2.60334	0.502102	standard
2.60998	0.169877	standard
2.65144	0.011353	standard
2.65705	0.228643	standard
2.66359	0.348249	standard
2.67083	0.215625	standard
2.67736	0.0099597	standard
2.68332	0.00294812	standard
3.83553	0.115403	standard
3.84045	0.136214	standard
3.84191	0.136214	standard
3.84683	0.115405	standard
1.22217	0.503578	standard
1.22782	1.0	standard
1.23347	0.503578	standard
2.09243	0.0241729	standard
2.09787	0.0550016	standard
2.10357	0.0877153	standard
2.10907	0.118237	standard
2.11461	0.0991851	standard
2.11999	0.0353385	standard
2.12504	0.00195527	standard
2.14924	0.00272463	standard
2.15372	0.0357745	standard
2.15782	0.0409318	standard
2.15987	0.0684184	standard
2.16406	0.0745383	standard
2.16604	0.0475643	standard
2.1703	0.0645785	standard
2.17462	0.0328272	standard
2.1757	0.0330154	standard
2.17729	0.0291069	standard
2.1814	0.0246471	standard
2.18617	0.00174012	standard
2.59148	0.167123	standard
2.59712	0.49522	standard
2.60277	0.495229	standard
2.60844	0.167136	standard
2.6533	0.0117571	standard
2.65809	0.227213	standard
2.66363	0.349389	standard
2.66979	0.205807	standard
2.6754	0.0104479	standard
2.68036	0.00326206	standard
3.83642	0.115515	standard
3.84053	0.135178	standard
3.84183	0.135175	standard
3.84594	0.115516	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Amino-4-ethylsulfanylbutanoic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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