L-cystathionine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01694
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
L-Cystathionine	Solute	Saturated1
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	15	16	17	18	19	20	22	21
15	2.188	-13.375	6.197	9.766	0	0	0	5.354
16	0	2.136	9.251	6.265	0	0	0	7.187
17	0	0	2.702	-13.716	0	0	0	0
18	0	0	0	2.725	0	0	0	0
19	0	0	0	0	3.071	-14.447	7.336	0
20	0	0	0	0	0	3.129	4.467	0
22	0	0	0	0	0	0	3.924	0
21	0	0	0	0	0	0	0	3.84

Spectra

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

PPM	Amplitude	Peak Type
2.08582	0.0640784	standard
2.10437	0.157718	standard
2.1203	0.282023	standard
2.13799	0.52395	standard
2.15751	0.62149	standard
2.18085	0.476842	standard
2.20163	0.315981	standard
2.21347	0.130786	standard
2.21869	0.137643	standard
2.23506	0.073497	standard
2.65713	0.0623768	standard
2.69265	0.642291	standard
2.69658	0.686071	standard
2.71307	1.0	standard
2.7295	0.591061	standard
2.7367	0.508423	standard
2.77134	0.0566926	standard
3.03884	0.227501	standard
3.05675	0.242987	standard
3.07491	0.668391	standard
3.09273	0.723432	standard
3.11078	0.738201	standard
3.12212	0.735498	standard
3.14683	0.258491	standard
3.15816	0.22709	standard
3.82459	0.479193	standard
3.84006	0.735052	standard
3.85558	0.48229	standard
3.91003	0.49817	standard
3.92218	0.615259	standard
3.92705	0.608463	standard
3.93915	0.486875	standard
2.06099	0.327278	standard
2.11028	0.324184	standard
2.23613	0.571578	standard
2.37813	0.457083	standard
2.56421	0.706606	standard
2.69057	0.464917	standard
2.73506	0.494336	standard
3.02023	0.724363	standard
3.16574	1.0	standard
3.71893	0.325441	standard
3.83449	0.596973	standard
3.92732	0.487135	standard
4.07432	0.229518	standard
1.98912	0.144773	standard
2.08616	0.37965	standard
2.21537	0.537893	standard
2.31958	0.348796	standard
2.60363	0.608883	standard
2.736	0.578984	standard
2.84247	0.273148	standard
3.0503	0.722999	standard
3.14566	1.0	standard
3.74254	0.289529	standard
3.83912	0.705598	standard
3.93702	0.58565	standard
4.02537	0.237201	standard
2.03171	0.162492	standard
2.10326	0.426264	standard
2.2073	0.541208	standard
2.28513	0.363997	standard
2.44776	0.0371321	standard
2.62691	0.621892	standard
2.7292	0.658459	standard
2.81431	0.306752	standard
3.0646	0.711215	standard
3.13488	1.0	standard
3.7664	0.296876	standard
3.84692	0.68645	standard
3.92217	0.621167	standard
3.99987	0.244658	standard
2.04673	0.170826	standard
2.10979	0.443705	standard
2.20268	0.542744	standard
2.27328	0.362154	standard
2.41602	0.0341891	standard
2.63502	0.619242	standard
2.726	0.688836	standard
2.80372	0.324343	standard
2.89291	0.0621681	standard
3.07052	0.698684	standard
3.13122	1.0	standard
3.77387	0.295287	standard
3.84617	0.610164	standard
3.91808	0.582853	standard
3.99127	0.249451	standard
1.90888	0.0138601	standard
2.05913	0.180346	standard
2.11504	0.455438	standard
2.19814	0.544369	standard
2.26332	0.361077	standard
2.39207	0.027492	standard
2.45312	0.0221091	standard
2.64192	0.621828	standard
2.72342	0.719221	standard
2.79491	0.342997	standard
2.91548	0.054408	standard
3.07605	0.686501	standard
3.12819	1.00001	standard
3.21755	0.0689181	standard
3.78009	0.295809	standard
3.84323	0.560463	standard
3.91884	0.526428	standard
3.98445	0.255435	standard
2.0284	0.0252854	standard
2.06685	0.0655121	standard
2.09611	0.179319	standard
2.13265	0.449808	standard
2.16823	0.521943	standard
2.20779	0.298605	standard
2.21978	0.265312	standard
2.25256	0.0664412	standard
2.28723	0.032328	standard
2.60954	0.0275821	standard
2.67581	0.670038	standard
2.71493	1.0	standard
2.75322	0.454359	standard
2.82378	0.0241271	standard
3.00034	0.0872482	standard
3.03546	0.0996766	standard
3.0727	0.549568	standard
3.10448	0.894245	standard
3.12144	0.692095	standard
3.16999	0.110813	standard
3.19419	0.076814	standard
3.80936	0.323133	standard
3.84034	0.538281	standard
3.87165	0.360694	standard
3.89558	0.382258	standard
3.92284	0.459109	standard
3.95409	0.313481	standard
2.06721	0.0408504	standard
2.09232	0.104011	standard
2.11287	0.215113	standard
2.137	0.549663	standard
2.16175	0.697073	standard
2.18641	0.509567	standard
2.20783	0.258982	standard
2.22942	0.0937041	standard
2.25226	0.0482494	standard
2.64091	0.0391022	standard
2.68822	0.671989	standard
2.71422	1.0	standard
2.73755	0.494318	standard
2.78875	0.0348884	standard
3.02649	0.142462	standard
3.05018	0.154942	standard
3.07457	0.562075	standard
3.09911	0.780871	standard
3.10494	0.777523	standard
3.12162	0.639271	standard
3.15409	0.168381	standard
3.16966	0.136205	standard
3.81949	0.373089	standard
3.84014	0.59121	standard
3.86082	0.380438	standard
3.90532	0.396595	standard
3.92211	0.497201	standard
3.92729	0.494629	standard
3.94413	0.374991	standard
2.08582	0.0641018	standard
2.10433	0.157275	standard
2.12026	0.282451	standard
2.13799	0.524006	standard
2.15751	0.621796	standard
2.18087	0.476566	standard
2.20163	0.315994	standard
2.21347	0.130796	standard
2.21869	0.137641	standard
2.23506	0.07349	standard
2.65713	0.062381	standard
2.69651	0.687429	standard
2.71307	1.00001	standard
2.72949	0.590369	standard
2.73676	0.507248	standard
2.77134	0.0566997	standard
3.03884	0.22744	standard
3.05675	0.242909	standard
3.07491	0.668079	standard
3.09283	0.723576	standard
3.11078	0.738629	standard
3.12212	0.735656	standard
3.14683	0.258472	standard
3.15816	0.227051	standard
3.82459	0.479194	standard
3.84006	0.735039	standard
3.8556	0.482162	standard
3.91003	0.498194	standard
3.92218	0.615329	standard
3.92705	0.608534	standard
3.93915	0.486894	standard
2.09657	0.0905713	standard
2.11121	0.216589	standard
2.12418	0.357258	standard
2.13817	0.586091	standard
2.15441	0.719471	standard
2.16876	0.643195	standard
2.18454	0.501978	standard
2.19817	0.382247	standard
2.20663	0.179028	standard
2.21225	0.188595	standard
2.22501	0.102182	standard
2.66682	0.093219	standard
2.68171	0.173542	standard
2.68409	0.174267	standard
2.69454	0.669675	standard
2.70206	0.798285	standard
2.71058	1.00001	standard
2.71624	0.9781	standard
2.72392	0.769287	standard
2.73355	0.575235	standard
2.76115	0.0857793	standard
3.04596	0.32459	standard
3.06037	0.343516	standard
3.07479	0.79375	standard
3.08922	0.809613	standard
3.11388	0.844151	standard
3.12275	0.856243	standard
3.14268	0.360637	standard
3.15167	0.32972	standard
3.82763	0.593001	standard
3.84004	0.894752	standard
3.85246	0.595081	standard
3.91298	0.612808	standard
3.92238	0.7544	standard
3.9267	0.75338	standard
3.93622	0.609273	standard
2.10357	0.0969429	standard
2.11565	0.224571	standard
2.12658	0.351416	standard
2.13817	0.530506	standard
2.15147	0.515775	standard
2.16277	0.373317	standard
2.17135	0.421455	standard
2.17558	0.366016	standard
2.18519	0.461181	standard
2.196	0.36411	standard
2.208	0.193889	standard
2.21841	0.106972	standard
2.6732	0.104966	standard
2.68508	0.178917	standard
2.68749	0.179819	standard
2.69625	0.591621	standard
2.7066	0.978779	standard
2.72058	1.0	standard
2.73148	0.524779	standard
2.74244	0.165161	standard
2.75447	0.0983913	standard
3.05061	0.341445	standard
3.06262	0.361598	standard
3.07459	0.732728	standard
3.08664	0.73597	standard
3.11604	0.771207	standard
3.12346	0.784794	standard
3.1401	0.378222	standard
3.14743	0.353269	standard
3.82969	0.571023	standard
3.84001	0.84988	standard
3.85039	0.571482	standard
3.91483	0.587838	standard
3.92268	0.720866	standard
3.92641	0.72065	standard
3.93426	0.586769	standard
2.10851	0.0955479	standard
2.11875	0.215621	standard
2.1282	0.331882	standard
2.13805	0.466044	standard
2.14957	0.439565	standard
2.16017	0.243573	standard
2.16426	0.24143	standard
2.17344	0.353238	standard
2.17756	0.316805	standard
2.18546	0.413034	standard
2.19447	0.331554	standard
2.20497	0.188119	standard
2.21378	0.102786	standard
2.67773	0.107955	standard
2.68761	0.173585	standard
2.69011	0.176576	standard
2.69737	0.516083	standard
2.70739	1.00001	standard
2.71916	0.926597	standard
2.73014	0.465734	standard
2.73611	0.175846	standard
2.73966	0.164387	standard
2.74974	0.103625	standard
3.05378	0.335625	standard
3.06409	0.355165	standard
3.07439	0.654372	standard
3.08466	0.651761	standard
3.11772	0.687204	standard
3.12397	0.699331	standard
3.13831	0.370536	standard
3.14458	0.350523	standard
3.83116	0.526347	standard
3.84005	0.777158	standard
3.84887	0.527512	standard
3.9162	0.541592	standard
3.92292	0.662635	standard
3.92618	0.663354	standard
3.93279	0.542957	standard
2.11049	0.100143	standard
2.12002	0.225588	standard
2.12885	0.341558	standard
2.138	0.466352	standard
2.14885	0.432967	standard
2.15847	0.21702	standard
2.16587	0.215072	standard
2.17417	0.356934	standard
2.17823	0.316195	standard
2.18572	0.412819	standard
2.19401	0.334081	standard
2.20376	0.195612	standard
2.2119	0.10762	standard
2.67951	0.115974	standard
2.68873	0.182086	standard
2.69104	0.184226	standard
2.69786	0.517633	standard
2.70844	1.00011	standard
2.718	0.953883	standard
2.72956	0.469416	standard
2.73531	0.183284	standard
2.73866	0.17157	standard
2.74796	0.11157	standard
3.05496	0.350833	standard
3.06468	0.371304	standard
3.07428	0.6583	standard
3.08387	0.653677	standard
3.11841	0.689409	standard
3.12428	0.701563	standard
3.13762	0.386979	standard
3.1435	0.367551	standard
3.83175	0.537505	standard
3.84001	0.787417	standard
3.84823	0.538424	standard
3.91679	0.553192	standard
3.92298	0.672692	standard
3.92612	0.672584	standard
3.93231	0.552692	standard
2.11216	0.107516	standard
2.12108	0.23696	standard
2.12938	0.354174	standard
2.13793	0.469487	standard
2.1482	0.431757	standard
2.15715	0.21034	standard
2.1672	0.209727	standard
2.17489	0.359934	standard
2.17893	0.321826	standard
2.18583	0.420198	standard
2.19352	0.344315	standard
2.20274	0.207043	standard
2.21033	0.113129	standard
2.68098	0.125286	standard
2.68951	0.190553	standard
2.692	0.194475	standard
2.69824	0.523912	standard
2.70897	1.0	standard
2.7176	0.954536	standard
2.72918	0.482108	standard
2.73443	0.19663	standard
2.73773	0.181981	standard
2.74628	0.120561	standard
3.05605	0.369571	standard
3.06518	0.391557	standard
3.07408	0.669361	standard
3.08318	0.662572	standard
3.119	0.700809	standard
3.12448	0.712955	standard
3.13702	0.407289	standard
3.14251	0.388377	standard
3.83224	0.553237	standard
3.83999	0.81451	standard
3.84774	0.553642	standard
3.91728	0.570473	standard
3.92308	0.697433	standard
3.92591	0.696342	standard
3.93182	0.567699	standard
2.11493	0.13777	standard
2.12279	0.299615	standard
2.13018	0.443166	standard
2.13773	0.561074	standard
2.14697	0.511387	standard
2.15485	0.241867	standard
2.16939	0.248941	standard
2.17611	0.436752	standard
2.1799	0.39249	standard
2.18589	0.516164	standard
2.19256	0.422893	standard
2.20103	0.264452	standard
2.20766	0.14562	standard
2.68355	0.165303	standard
2.691	0.246841	standard
2.69337	0.253274	standard
2.69894	0.629303	standard
2.70888	0.931513	standard
2.71779	0.871843	standard
2.72076	0.713355	standard
2.72839	0.586404	standard
2.7332	0.255866	standard
2.73613	0.240418	standard
2.74372	0.16608	standard
3.05783	0.474817	standard
3.06596	0.50272	standard
3.07388	0.811113	standard
3.08199	0.799496	standard
3.11998	0.846414	standard
3.12489	0.860738	standard
3.13602	0.521901	standard
3.14094	0.500394	standard
3.83313	0.685737	standard
3.83999	1.0	standard
3.84686	0.686102	standard
3.91806	0.707202	standard
3.92311	0.849743	standard
3.92589	0.849659	standard
3.93094	0.706838	standard
2.11611	0.138715	standard
2.12359	0.303122	standard
2.13058	0.440686	standard
2.13773	0.553002	standard
2.1465	0.493549	standard
2.15396	0.234304	standard
2.17028	0.242018	standard
2.17663	0.428228	standard
2.18034	0.3858	standard
2.18601	0.50796	standard
2.19227	0.418237	standard
2.20029	0.265866	standard
2.20658	0.143921	standard
2.68464	0.171143	standard
2.69166	0.250451	standard
2.69398	0.25857	standard
2.69913	0.608268	standard
2.70637	0.729296	standard
2.70834	0.81221	standard
2.7112	0.757549	standard
2.71533	0.74466	standard
2.71825	0.773705	standard
2.72109	0.676656	standard
2.72809	0.579292	standard
2.73262	0.260498	standard
2.73546	0.243535	standard
2.74263	0.170706	standard
3.05863	0.478384	standard
3.06626	0.505938	standard
3.07378	0.796024	standard
3.08149	0.783328	standard
3.12047	0.831402	standard
3.12509	0.845274	standard
3.13562	0.525692	standard
3.14025	0.505185	standard
3.83352	0.679408	standard
3.84001	1.00001	standard
3.84657	0.678533	standard
3.91835	0.698586	standard
3.9232	0.842964	standard
3.92579	0.842894	standard
3.93065	0.698278	standard
2.1172	0.142366	standard
2.12424	0.305706	standard
2.13085	0.442574	standard
2.13771	0.552541	standard
2.14601	0.491847	standard
2.15306	0.232932	standard
2.17107	0.23929	standard
2.17715	0.425012	standard
2.18078	0.386013	standard
2.1861	0.505986	standard
2.19193	0.422761	standard
2.1996	0.268991	standard
2.20559	0.147075	standard
2.68552	0.178178	standard
2.69224	0.25801	standard
2.69446	0.267274	standard
2.69943	0.612858	standard
2.70595	0.694897	standard
2.70805	0.747253	standard
2.7121	0.744187	standard
2.71445	0.739045	standard
2.71855	0.7161	standard
2.72125	0.658122	standard
2.7279	0.575884	standard
2.73213	0.269817	standard
2.73489	0.2508	standard
2.74164	0.178172	standard
3.05932	0.489728	standard
3.06655	0.517914	standard
3.07368	0.796736	standard
3.081	0.782729	standard
3.12086	0.829739	standard
3.12529	0.843487	standard
3.13533	0.538757	standard
3.13966	0.519036	standard
3.83381	0.685699	standard
3.83999	1.0	standard
3.84617	0.68601	standard
3.91874	0.707679	standard
3.9233	0.856848	standard
3.92569	0.855129	standard
3.93036	0.703697	standard
2.11898	0.144578	standard
2.12531	0.306398	standard
2.13139	0.442471	standard
2.13757	0.534634	standard
2.14521	0.478215	standard
2.15158	0.225318	standard
2.17256	0.232983	standard
2.17798	0.416546	standard
2.18146	0.381093	standard
2.18617	0.499679	standard
2.19143	0.417555	standard
2.19848	0.271907	standard
2.20392	0.149402	standard
2.6872	0.187999	standard
2.69319	0.266835	standard
2.69525	0.277915	standard
2.69971	0.596494	standard
2.70567	0.654937	standard
2.70759	0.681413	standard
2.71328	0.932639	standard
2.719	0.650751	standard
2.72151	0.623443	standard
2.72741	0.573556	standard
2.73126	0.278669	standard
2.7339	0.256773	standard
2.73997	0.187339	standard
3.06041	0.49707	standard
3.06705	0.525952	standard
3.07348	0.778873	standard
3.08011	0.762993	standard
3.12155	0.808662	standard
3.1256	0.821816	standard
3.13473	0.546455	standard
3.13867	0.528058	standard
3.8344	0.680459	standard
3.83998	1.0	standard
3.84568	0.677793	standard
3.91923	0.70085	standard
3.92337	0.844147	standard
3.92562	0.844101	standard
3.92977	0.700655	standard
2.12165	0.151843	standard
2.12708	0.318779	standard
2.13221	0.452551	standard
2.13338	0.427969	standard
2.13748	0.530793	standard
2.14387	0.460574	standard
2.14931	0.220351	standard
2.17483	0.229029	standard
2.17933	0.411393	standard
2.18634	0.499528	standard
2.19016	0.421702	standard
2.19074	0.422375	standard
2.19674	0.288129	standard
2.20135	0.157079	standard
2.68957	0.208086	standard
2.69472	0.287826	standard
2.69654	0.302823	standard
2.70031	0.599465	standard
2.70518	0.622605	standard
2.70691	0.631957	standard
2.71203	0.579379	standard
2.71454	0.578316	standard
2.7197	0.606019	standard
2.72185	0.598839	standard
2.72682	0.568508	standard
2.72999	0.302437	standard
2.73242	0.274075	standard
2.7375	0.207874	standard
3.06209	0.52336	standard
3.06774	0.551931	standard
3.07328	0.770911	standard
3.07882	0.753176	standard
3.12274	0.805833	standard
3.126	0.817849	standard
3.13383	0.573666	standard
3.1372	0.556847	standard
3.83518	0.6879	standard
3.83999	1.0	standard
3.8448	0.688028	standard
3.92001	0.709368	standard
3.92355	0.855185	standard
3.92545	0.855157	standard
3.92899	0.709248	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-cystathionine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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