L-Glutathione reduced

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01496
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
	Note 1	Processed by Michael Kuehne

Sample description:

Compound	Type	Concentration
Glutathione reduced	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	21	22	23	24	25	26	27	28	29	30
21	2.152	-13.301	4.426	6.626	0	0	0	0	6.936	0
22	0	2.153	10.0	10.0	0	0	0	0	6.5	0
23	0	0	2.557	-15.447	0	0	0	0	0	0
24	0	0	0	2.527	0	0	0	0	0	0
25	0	0	0	0	3.761	-13.489	0	0	0	0
26	0	0	0	0	0	3.772	0	0	0	0
27	0	0	0	0	0	0	2.953	-14.379	0	4.719
28	0	0	0	0	0	0	0	2.912	0	7.511
29	0	0	0	0	0	0	0	0	3.765	0
30	0	0	0	0	0	0	0	0	0	4.537

Spectra

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

PPM	Amplitude	Peak Type
2.1115	0.00275122	standard
2.1342	0.101111	standard
2.14667	0.277213	standard
2.15862	0.286762	standard
2.17116	0.117363	standard
2.18234	0.00777325	standard
2.1937	0.00425304	standard
2.49642	0.0254269	standard
2.50996	0.0404701	standard
2.52231	0.118008	standard
2.53623	0.250571	standard
2.5491	0.260083	standard
2.5616	0.114981	standard
2.57476	0.0385722	standard
2.58715	0.0197807	standard
2.89078	0.0918651	standard
2.90298	0.0869784	standard
2.91478	0.261067	standard
2.92698	0.269177	standard
2.94067	0.264623	standard
2.9488	0.270697	standard
2.96457	0.0938871	standard
2.9728	0.0857368	standard
3.743	0.0414395	standard
3.75413	0.131101	standard
3.76554	1.00064	standard
3.76787	0.847681	standard
3.77635	0.1388	standard
3.79039	0.0401831	standard
4.52706	0.178758	standard
4.53521	0.190344	standard
4.53924	0.190341	standard
4.54738	0.178758	standard
1.78827	0.0159541	standard
1.93209	0.0389121	standard
2.05409	0.0959291	standard
2.23243	0.155957	standard
2.41285	0.222836	standard
2.5473	0.142578	standard
2.65982	0.0472921	standard
2.71537	0.0593271	standard
2.85241	0.34178	standard
3.00523	0.483823	standard
3.21904	0.00972912	standard
3.61142	0.0757551	standard
3.76654	1.00001	standard
3.92807	0.065748	standard
4.39239	0.13871	standard
4.53794	0.157996	standard
4.55091	0.156205	standard
4.69719	0.0958564	standard
1.92282	0.021074	standard
1.9803	0.0304711	standard
2.03544	0.0507132	standard
2.09119	0.11534	standard
2.19669	0.196774	standard
2.29188	0.13169	standard
2.37575	0.0640591	standard
2.45279	0.193064	standard
2.53336	0.118639	standard
2.55831	0.146697	standard
2.66186	0.057177	standard
2.71155	0.040875	standard
2.88086	0.316596	standard
2.98202	0.465201	standard
3.12496	0.008622	standard
3.66154	0.076452	standard
3.76662	1.0	standard
3.87614	0.0721692	standard
4.43881	0.126713	standard
4.53682	0.157034	standard
4.54393	0.156219	standard
4.64237	0.099064	standard
1.98668	0.025337	standard
2.02141	0.032407	standard
2.10572	0.122185	standard
2.19064	0.19784	standard
2.27021	0.117508	standard
2.35869	0.0174081	standard
2.46326	0.195312	standard
2.55418	0.159717	standard
2.63473	0.0615806	standard
2.66257	0.050939	standard
2.70713	0.0137363	standard
2.89003	0.283111	standard
2.89744	0.284794	standard
2.97007	0.456131	standard
3.07864	0.009551	standard
3.68717	0.0854241	standard
3.7667	1.0	standard
3.84892	0.075702	standard
4.4627	0.121744	standard
4.53561	0.151597	standard
4.54259	0.150974	standard
4.6155	0.101231	standard
2.00721	0.027197	standard
2.03535	0.0334212	standard
2.11057	0.126476	standard
2.18754	0.195791	standard
2.26013	0.10951	standard
2.41825	0.02275	standard
2.46944	0.192085	standard
2.55328	0.167678	standard
2.62536	0.065521	standard
2.64698	0.056346	standard
2.73248	0.010213	standard
2.89375	0.270333	standard
2.90248	0.272395	standard
2.966	0.450459	standard
3.06316	0.010235	standard
3.69507	0.0868301	standard
3.76666	1.00002	standard
3.83971	0.0769331	standard
4.47084	0.120292	standard
4.53519	0.149164	standard
4.54216	0.148569	standard
4.60658	0.102091	standard
2.02339	0.028886	standard
2.04673	0.0344391	standard
2.11448	0.131382	standard
2.18477	0.192465	standard
2.25114	0.106618	standard
2.31654	0.0108471	standard
2.32537	0.0108501	standard
2.37684	0.00892412	standard
2.47537	0.190855	standard
2.55236	0.176829	standard
2.61758	0.0685907	standard
2.63471	0.0608083	standard
2.75207	0.00976625	standard
2.89674	0.258275	standard
2.90661	0.260706	standard
2.96273	0.442192	standard
3.05095	0.011013	standard
3.7016	0.0869943	standard
3.7667	1.0	standard
3.83232	0.0775726	standard
4.47728	0.1193	standard
4.5348	0.145853	standard
4.54208	0.145261	standard
4.59954	0.102932	standard
2.02602	0.00174713	standard
2.09285	0.0424944	standard
2.09838	0.044902	standard
2.13361	0.176443	standard
2.16858	0.188698	standard
2.2057	0.09373	standard
2.23759	0.00587413	standard
2.27128	0.00334304	standard
2.42703	0.0065355	standard
2.46586	0.009006	standard
2.50583	0.148104	standard
2.54634	0.204765	standard
2.57984	0.0854563	standard
2.5856	0.0844785	standard
2.6133	0.00834312	standard
2.66339	0.00278725	standard
2.83792	0.0197261	standard
2.8723	0.0145101	standard
2.90986	0.211405	standard
2.92489	0.219756	standard
2.94434	0.253612	standard
2.95156	0.250709	standard
2.99678	0.0217652	standard
3.02356	0.0123596	standard
3.73232	0.0852707	standard
3.76667	1.00006	standard
3.79883	0.08422	standard
4.50693	0.114484	standard
4.53402	0.131017	standard
4.54101	0.129775	standard
4.56811	0.111932	standard
2.06912	0.001899	standard
2.11576	0.0566146	standard
2.14038	0.199233	standard
2.16355	0.206412	standard
2.18875	0.0920593	standard
2.21041	0.00567425	standard
2.23319	0.00307304	standard
2.46183	0.00947189	standard
2.48795	0.0136467	standard
2.51334	0.101201	standard
2.52128	0.102602	standard
2.5408	0.139457	standard
2.54684	0.164813	standard
2.56511	0.0846665	standard
2.57262	0.0866594	standard
2.59699	0.011727	standard
2.62403	0.00506633	standard
2.86529	0.0342591	standard
2.88881	0.0279184	standard
2.9132	0.209513	standard
2.93201	0.248149	standard
2.93656	0.256913	standard
2.94908	0.223055	standard
2.97984	0.0357452	standard
2.997	0.0262795	standard
3.72128	0.0117655	standard
3.74311	0.0901997	standard
3.76663	1.00013	standard
3.78757	0.0925445	standard
3.81222	0.011257	standard
4.51694	0.121578	standard
4.53428	0.134385	standard
4.54036	0.134372	standard
4.5577	0.121576	standard
2.09044	0.002221	standard
2.12474	0.0713341	standard
2.14364	0.226092	standard
2.16114	0.234413	standard
2.18003	0.100839	standard
2.19649	0.00626104	standard
2.21358	0.00336863	standard
2.47927	0.0140838	standard
2.49921	0.0213556	standard
2.51792	0.103692	standard
2.52884	0.109157	standard
2.53759	0.146771	standard
2.54767	0.163761	standard
2.55736	0.0944475	standard
2.56667	0.0953687	standard
2.58588	0.019115	standard
2.60518	0.00889272	standard
2.87838	0.0525621	standard
2.89634	0.0462668	standard
2.91429	0.226334	standard
2.93235	0.274166	standard
2.93579	0.26826	standard
2.9485	0.237555	standard
2.97191	0.054157	standard
2.9845	0.0447606	standard
3.73223	0.0189574	standard
3.7486	0.10372	standard
3.76639	1.00001	standard
3.78199	0.107416	standard
3.80127	0.0181872	standard
4.522	0.140448	standard
4.53463	0.152038	standard
4.53991	0.152031	standard
4.55254	0.140447	standard
2.10309	0.00257738	standard
2.13035	0.0887241	standard
2.14547	0.258547	standard
2.15964	0.267134	standard
2.17472	0.111801	standard
2.18793	0.00715803	standard
2.20171	0.00383225	standard
2.48968	0.0198619	standard
2.50577	0.0310529	standard
2.52064	0.11588	standard
2.53571	0.190238	standard
2.54854	0.18382	standard
2.55204	0.130696	standard
2.56351	0.108195	standard
2.57916	0.0289446	standard
2.59429	0.0140236	standard
2.88592	0.0736261	standard
2.9005	0.0678286	standard
2.91468	0.249194	standard
2.92927	0.261626	standard
2.93868	0.255785	standard
2.9486	0.259734	standard
2.96745	0.075467	standard
2.97736	0.0664287	standard
3.73875	0.029507	standard
3.75186	0.119933	standard
3.76584	1.00038	standard
3.76741	0.905086	standard
3.77863	0.125567	standard
3.79474	0.0284187	standard
4.52508	0.163199	standard
4.53502	0.175216	standard
4.53953	0.175211	standard
4.54947	0.163199	standard
2.1115	0.00275233	standard
2.1342	0.101112	standard
2.14667	0.277217	standard
2.15862	0.286768	standard
2.17116	0.117364	standard
2.18234	0.00777525	standard
2.1937	0.00425404	standard
2.49642	0.0254219	standard
2.50996	0.0404627	standard
2.52231	0.118011	standard
2.53623	0.250608	standard
2.54908	0.25992	standard
2.5616	0.11495	standard
2.57479	0.0388145	standard
2.5872	0.0197524	standard
2.89078	0.0918471	standard
2.90298	0.0869604	standard
2.91478	0.261067	standard
2.92698	0.269179	standard
2.94067	0.264624	standard
2.9488	0.270699	standard
2.96457	0.0938701	standard
2.9728	0.0857178	standard
3.743	0.0414276	standard
3.75413	0.131101	standard
3.76554	1.00064	standard
3.76787	0.847715	standard
3.77635	0.138803	standard
3.79039	0.0401701	standard
4.52706	0.17875	standard
4.53521	0.190341	standard
4.53924	0.190337	standard
4.54738	0.178749	standard
2.11754	0.00290008	standard
2.13681	0.11007	standard
2.1475	0.286791	standard
2.15787	0.295745	standard
2.16853	0.121816	standard
2.17827	0.00810316	standard
2.18796	0.00448248	standard
2.50123	0.0299927	standard
2.51287	0.0481336	standard
2.5234	0.120289	standard
2.53496	0.182968	standard
2.53908	0.128955	standard
2.54675	0.137233	standard
2.54955	0.181839	standard
2.56042	0.119682	standard
2.57175	0.0471113	standard
2.5823	0.0245487	standard
2.89415	0.106583	standard
2.90467	0.102724	standard
2.91468	0.265532	standard
2.9252	0.271607	standard
2.94216	0.268226	standard
2.9491	0.274093	standard
2.96269	0.108779	standard
2.96963	0.101659	standard
3.74607	0.054162	standard
3.75571	0.138066	standard
3.76532	1.00031	standard
3.76813	0.811116	standard
3.77477	0.148114	standard
3.78742	0.0526501	standard
4.52855	0.188627	standard
4.5355	0.20033	standard
4.53904	0.200328	standard
4.546	0.188627	standard
2.11991	0.00294402	standard
2.13794	0.113767	standard
2.14788	0.291279	standard
2.15757	0.299203	standard
2.16748	0.120037	standard
2.1766	0.008268	standard
2.18569	0.00458192	standard
2.50317	0.0321699	standard
2.51401	0.0514755	standard
2.52379	0.120882	standard
2.53456	0.180056	standard
2.54014	0.121387	standard
2.54545	0.120445	standard
2.54992	0.174554	standard
2.55992	0.119723	standard
2.57054	0.0511954	standard
2.58041	0.0267937	standard
2.89544	0.113092	standard
2.90536	0.109706	standard
2.91468	0.266889	standard
2.9245	0.272241	standard
2.94275	0.269402	standard
2.9492	0.274988	standard
2.962	0.115367	standard
2.96844	0.108732	standard
3.74726	0.0608354	standard
3.7563	0.140856	standard
3.76523	1.00053	standard
3.76825	0.799216	standard
3.77417	0.152159	standard
3.78623	0.0592348	standard
4.52904	0.192667	standard
4.5355	0.203707	standard
4.53895	0.203705	standard
4.5454	0.192667	standard
2.12198	0.002982	standard
2.13888	0.117191	standard
2.14814	0.294395	standard
2.15733	0.305577	standard
2.16659	0.119932	standard
2.17514	0.0084351	standard
2.18361	0.00469045	standard
2.50475	0.0341119	standard
2.515	0.0544137	standard
2.52419	0.122221	standard
2.53424	0.181173	standard
2.54109	0.122912	standard
2.54438	0.119685	standard
2.55025	0.168644	standard
2.55963	0.12339	standard
2.56953	0.0558522	standard
2.57873	0.0289358	standard
2.89663	0.119141	standard
2.90586	0.116171	standard
2.91458	0.267827	standard
2.92381	0.272553	standard
2.94335	0.270165	standard
2.9494	0.275466	standard
2.9613	0.121475	standard
2.96735	0.115251	standard
3.74835	0.0676759	standard
3.7569	0.143456	standard
3.76514	1.0011	standard
3.76826	0.794573	standard
3.77357	0.155925	standard
3.78514	0.0659705	standard
4.52964	0.196375	standard
4.5356	0.207465	standard
4.53885	0.207379	standard
4.54491	0.196224	standard
2.12546	0.00299601	standard
2.14041	0.12272	standard
2.14866	0.305303	standard
2.15682	0.310742	standard
2.16505	0.122844	standard
2.17272	0.00880589	standard
2.18025	0.00488013	standard
2.50743	0.037381	standard
2.5166	0.0605473	standard
2.52468	0.122659	standard
2.53374	0.180767	standard
2.54273	0.201926	standard
2.5507	0.165167	standard
2.55903	0.123995	standard
2.5679	0.0631976	standard
2.57605	0.0328157	standard
2.58295	0.00338253	standard
2.89852	0.130247	standard
2.90675	0.128019	standard
2.91448	0.269688	standard
2.92272	0.273413	standard
2.94434	0.271853	standard
2.94969	0.276585	standard
2.96031	0.132712	standard
2.96566	0.127235	standard
3.75003	0.081771	standard
3.75779	0.147934	standard
3.76504	1.00171	standard
3.76847	0.783521	standard
3.77268	0.164674	standard
3.78345	0.0799791	standard
4.53043	0.202905	standard
4.53579	0.214686	standard
4.53865	0.214684	standard
4.54401	0.202905	standard
2.12694	0.003064	standard
2.14105	0.127858	standard
2.14884	0.313365	standard
2.15667	0.31507	standard
2.16446	0.123122	standard
2.17175	0.0090027	standard
2.17886	0.00512167	standard
2.50862	0.039086	standard
2.51727	0.0644522	standard
2.52498	0.125628	standard
2.53349	0.184352	standard
2.54273	0.163931	standard
2.55096	0.163341	standard
2.55883	0.1277	standard
2.56721	0.0668829	standard
2.57496	0.0350757	standard
2.58146	0.00355603	standard
2.89931	0.136579	standard
2.90714	0.134708	standard
2.91438	0.273033	standard
2.92222	0.276349	standard
2.94474	0.275156	standard
2.94979	0.279662	standard
2.95991	0.13912	standard
2.96497	0.133929	standard
3.75073	0.0897897	standard
3.75818	0.151646	standard
3.76495	1.00293	standard
3.76857	0.787041	standard
3.77227	0.171579	standard
3.78276	0.0879479	standard
4.53083	0.207885	standard
4.53589	0.220373	standard
4.53855	0.220372	standard
4.54362	0.207885	standard
2.12833	0.003148	standard
2.14169	0.133954	standard
2.14901	0.320001	standard
2.15649	0.324741	standard
2.16386	0.124556	standard
2.17077	0.00931073	standard
2.17758	0.00528626	standard
2.50961	0.041391	standard
2.51783	0.0686328	standard
2.52518	0.126459	standard
2.53326	0.187344	standard
2.54151	0.121458	standard
2.54377	0.124087	standard
2.55119	0.165352	standard
2.55863	0.130017	standard
2.56657	0.07209	standard
2.57392	0.0373823	standard
2.58019	0.00370692	standard
2.9	0.143412	standard
2.90744	0.141763	standard
2.91438	0.277658	standard
2.92182	0.280668	standard
2.94513	0.279864	standard
2.94989	0.284183	standard
2.95952	0.146096	standard
2.96427	0.141134	standard
3.75132	0.0984243	standard
3.75858	0.156262	standard
3.76486	1.00378	standard
3.76867	0.796064	standard
3.77186	0.181195	standard
3.78216	0.0965628	standard
4.53112	0.213754	standard
4.53589	0.225355	standard
4.53855	0.225354	standard
4.54332	0.213754	standard
2.13061	0.003263	standard
2.14269	0.138928	standard
2.14935	0.333292	standard
2.15618	0.333839	standard
2.16286	0.125755	standard
2.16921	0.00971123	standard
2.1754	0.00556531	standard
2.5113	0.0454891	standard
2.51882	0.0742242	standard
2.52548	0.131117	standard
2.53286	0.193217	standard
2.54035	0.111961	standard
2.54492	0.115146	standard
2.55156	0.165808	standard
2.55833	0.132963	standard
2.56556	0.080095	standard
2.57218	0.041836	standard
2.57792	0.00401519	standard
2.90119	0.155421	standard
2.90794	0.154231	standard
2.91429	0.284539	standard
2.92103	0.286966	standard
2.94583	0.286844	standard
2.95009	0.290798	standard
2.95882	0.158223	standard
2.96318	0.153669	standard
3.75241	0.115612	standard
3.75917	0.163247	standard
3.76476	1.00414	standard
3.76877	0.811797	standard
3.77123	0.198966	standard
3.78107	0.113654	standard
4.53162	0.223237	standard
4.53599	0.234942	standard
4.53845	0.234942	standard
4.54282	0.223237	standard
2.13403	0.00375277	standard
2.14427	0.163341	standard
2.14986	0.371973	standard
2.15566	0.369046	standard
2.16132	0.137379	standard
2.16676	0.0107384	standard
2.17194	0.00621329	standard
2.51397	0.0555413	standard
2.52033	0.0891161	standard
2.52598	0.143891	standard
2.53219	0.21213	standard
2.53857	0.116757	standard
2.54661	0.117012	standard
2.55217	0.167067	standard
2.55793	0.146774	standard
2.56405	0.100086	standard
2.56961	0.0529823	standard
2.57447	0.00482318	standard
2.90298	0.18476	standard
2.90873	0.184362	standard
2.91409	0.310003	standard
2.91974	0.31156	standard
2.94682	0.312058	standard
2.95049	0.315581	standard
2.95793	0.188007	standard
2.9616	0.183968	standard
3.7541	0.157546	standard
3.76006	0.18395	standard
3.76445	1.00356	standard
3.76908	0.893145	standard
3.77939	0.155294	standard
4.53251	0.251139	standard
4.53619	0.264496	standard
4.53826	0.264495	standard
4.54193	0.251139	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-Glutathione reduced

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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