L(-)-Glutathione, oxidized

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01005
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
	Note 1	Processed by Michael Kuehne

Sample description:

Compound	Type	Concentration
L(-)-Glutathione, oxidized	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

	41	42	43	44	45	46	47	48	49	50	51	52	53	54	55	56	57	58	59	60
41	2.145	-20.483	0	0	7.614	6.947	0	0	0	0	0	0	0	0	0	0	8.325	0	0	0
42	0	2.158	0	0	6.715	7.378	0	0	0	0	0	0	0	0	0	0	6.727	0	0	0
43	0	0	2.145	-19.985	0	0	7.481	7.186	0	0	0	0	0	0	0	0	0	8.85	0	0
44	0	0	0	2.158	0	0	6.219	7.585	0	0	0	0	0	0	0	0	0	6.572	0	0
45	0	0	0	0	2.549	-15.031	0	0	0	0	0	0	0	0	0	0	0	0	0	0
46	0	0	0	0	0	2.505	0	0	0	0	0	0	0	0	0	0	0	0	0	0
47	0	0	0	0	0	0	2.55	-15.277	0	0	0	0	0	0	0	0	0	0	0	0
48	0	0	0	0	0	0	0	2.505	0	0	0	0	0	0	0	0	0	0	0	0
49	0	0	0	0	0	0	0	0	3.783	-17.899	0	0	0	0	0	0	0	0	0	0
50	0	0	0	0	0	0	0	0	0	3.754	0	0	0	0	0	0	0	0	0	0
51	0	0	0	0	0	0	0	0	0	0	3.783	-17.9	0	0	0	0	0	0	0	0
52	0	0	0	0	0	0	0	0	0	0	0	3.754	0	0	0	0	0	0	0	0
53	0	0	0	0	0	0	0	0	0	0	0	0	3.303	-14.261	0	0	0	0	4.397	0
54	0	0	0	0	0	0	0	0	0	0	0	0	0	2.962	0	0	0	0	9.821	0
55	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.303	-14.26	0	0	0	4.695
56	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.962	0	0	0	9.628
57	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.763	0	0	0
58	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.762	0	0
59	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.753	0
60	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	4.753

Spectra

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

PPM	Amplitude	Peak Type
2.09765	0.00542922	standard
2.11002	0.0118056	standard
2.12329	0.0167701	standard
2.13148	0.117504	standard
2.13465	0.125951	standard
2.14605	0.37816	standard
2.15751	0.463005	standard
2.16944	0.203009	standard
2.17999	0.0191337	standard
2.19194	0.0113121	standard
2.20366	0.00420992	standard
2.47758	0.0545412	standard
2.48957	0.102216	standard
2.50264	0.191243	standard
2.51479	0.302277	standard
2.52786	0.237275	standard
2.54043	0.282989	standard
2.55243	0.175077	standard
2.56564	0.0971412	standard
2.57743	0.0500441	standard
2.94141	0.175838	standard
2.95767	0.185016	standard
2.96519	0.209973	standard
2.98141	0.200488	standard
3.28736	0.2091	standard
3.29487	0.210111	standard
3.31112	0.183631	standard
3.31863	0.182305	standard
3.73278	0.111547	standard
3.74976	0.213878	standard
3.7626	1.0002	standard
3.77449	0.824797	standard
3.80418	0.109578	standard
4.74098	0.197789	standard
4.7485	0.202082	standard
4.75721	0.202081	standard
4.76472	0.197789	standard
1.8089	0.0276291	standard
1.89291	0.0426021	standard
1.95114	0.0531151	standard
2.06252	0.145949	standard
2.18477	0.210864	standard
2.23937	0.233427	standard
2.41015	0.387364	standard
2.52929	0.333491	standard
2.68943	0.089175	standard
2.77111	0.0578321	standard
2.80702	0.0581151	standard
2.94026	0.164654	standard
3.16561	0.293514	standard
3.26121	0.231065	standard
3.49329	0.0584021	standard
3.60864	0.130164	standard
3.76748	1.0	standard
3.94791	0.096357	standard
4.5858	0.135182	standard
4.71149	0.120704	standard
4.81478	0.108541	standard
4.94065	0.090344	standard
1.93487	0.0368471	standard
1.97511	0.04643	standard
2.08219	0.164728	standard
2.19307	0.244098	standard
2.29449	0.17258	standard
2.43643	0.288559	standard
2.53014	0.304503	standard
2.63852	0.0909822	standard
2.68016	0.0717502	standard
2.72231	0.0608882	standard
2.88101	0.0557374	standard
2.96106	0.151733	standard
3.11806	0.197774	standard
3.17982	0.172123	standard
3.26056	0.188267	standard
3.41751	0.0569165	standard
3.49795	0.0512144	standard
3.64541	0.125598	standard
3.76757	1.0	standard
3.88941	0.109371	standard
4.63894	0.125056	standard
4.71946	0.117353	standard
4.79539	0.108715	standard
4.87589	0.095591	standard
1.99475	0.044687	standard
2.01759	0.0513325	standard
2.09892	0.186835	standard
2.18604	0.257977	standard
2.27586	0.149985	standard
2.45185	0.30578	standard
2.53013	0.303519	standard
2.61209	0.0986382	standard
2.63659	0.0841141	standard
2.78926	0.0583976	standard
2.90865	0.0656341	standard
2.96737	0.143806	standard
3.08646	0.168298	standard
3.20549	0.151353	standard
3.26436	0.169055	standard
3.38356	0.0642972	standard
3.44247	0.0597221	standard
3.67373	0.130507	standard
3.76775	1.0	standard
3.85798	0.116226	standard
4.66651	0.120525	standard
4.72543	0.115788	standard
4.78539	0.108913	standard
4.84432	0.0985144	standard
2.01405	0.0485181	standard
2.03191	0.05417	standard
2.10441	0.199707	standard
2.18279	0.268037	standard
2.26409	0.13859	standard
2.34947	0.0111361	standard
2.45851	0.307094	standard
2.53011	0.310156	standard
2.60279	0.102912	standard
2.62324	0.0912006	standard
2.81042	0.0618691	standard
2.91693	0.0701346	standard
2.96872	0.141812	standard
3.07499	0.161867	standard
3.2146	0.147954	standard
3.26647	0.163733	standard
3.37295	0.0685502	standard
3.42478	0.0643341	standard
3.68275	0.134414	standard
3.76774	1.00001	standard
3.8474	0.118897	standard
4.67582	0.119944	standard
4.72778	0.11655	standard
4.78191	0.10978	standard
4.83393	0.100239	standard
2.02937	0.0523282	standard
2.04342	0.057153	standard
2.10906	0.212765	standard
2.17968	0.272222	standard
2.25365	0.134768	standard
2.31743	0.0148732	standard
2.37347	0.0105591	standard
2.46461	0.302416	standard
2.53004	0.315602	standard
2.59517	0.106996	standard
2.61291	0.0977281	standard
2.82699	0.065403	standard
2.92317	0.0743789	standard
2.96947	0.140706	standard
3.06546	0.157406	standard
3.22217	0.14631	standard
3.26852	0.160048	standard
3.36465	0.0722529	standard
3.41102	0.0684711	standard
3.68974	0.133764	standard
3.76776	1.0	standard
3.83893	0.121992	standard
4.68335	0.119677	standard
4.72982	0.117227	standard
4.77913	0.111053	standard
4.82557	0.102505	standard
2.09624	0.094362	standard
2.13128	0.340741	standard
2.16753	0.403934	standard
2.20395	0.163737	standard
2.41326	0.0165166	standard
2.44794	0.0225213	standard
2.48909	0.195039	standard
2.49823	0.201306	standard
2.52346	0.288804	standard
2.53399	0.262651	standard
2.55752	0.140129	standard
2.57176	0.135146	standard
2.61039	0.0221071	standard
2.64724	0.00994233	standard
2.898	0.104025	standard
2.94656	0.114174	standard
2.96916	0.159978	standard
3.01772	0.162944	standard
3.25919	0.163545	standard
3.2819	0.16652	standard
3.33049	0.111682	standard
3.35321	0.108593	standard
3.67687	0.0188277	standard
3.72505	0.160806	standard
3.76705	1.00002	standard
3.80061	0.165303	standard
3.86009	0.0179597	standard
4.71764	0.141474	standard
4.74038	0.143546	standard
4.76611	0.138246	standard
4.78882	0.135547	standard
2.04596	0.00226713	standard
2.06937	0.00394225	standard
2.11491	0.128412	standard
2.13856	0.438505	standard
2.16261	0.510416	standard
2.18696	0.207196	standard
2.22806	0.00476012	standard
2.446	0.0296327	standard
2.46952	0.0458272	standard
2.49633	0.19627	standard
2.51302	0.244168	standard
2.51984	0.338503	standard
2.53688	0.318347	standard
2.54223	0.219896	standard
2.56068	0.16659	standard
2.58666	0.0454642	standard
2.61091	0.0217148	standard
2.92013	0.145898	standard
2.95256	0.153929	standard
2.9676	0.19774	standard
3.00001	0.191242	standard
3.27288	0.197527	standard
3.28799	0.199713	standard
3.32044	0.152517	standard
3.33549	0.150241	standard
3.70555	0.0406232	standard
3.7373	0.195925	standard
3.76479	1.00002	standard
3.77135	0.821767	standard
3.78778	0.225387	standard
3.83142	0.0392618	standard
4.72926	0.176223	standard
4.74439	0.180173	standard
4.76167	0.179684	standard
4.77674	0.17628	standard
2.07157	0.00357512	standard
2.09001	0.00664268	standard
2.12283	0.131302	standard
2.12476	0.13416	standard
2.14196	0.460662	standard
2.16013	0.542972	standard
2.1783	0.222426	standard
2.21068	0.00658412	standard
2.46204	0.0407175	standard
2.47983	0.070078	standard
2.49978	0.19798	standard
2.51816	0.412519	standard
2.53747	0.384103	standard
2.55603	0.175978	standard
2.57585	0.0674126	standard
2.59369	0.0332659	standard
2.9309	0.164378	standard
2.95526	0.173223	standard
2.96652	0.209048	standard
2.99083	0.201312	standard
3.28005	0.208329	standard
3.29133	0.210303	standard
3.31565	0.171904	standard
3.32693	0.169611	standard
3.71946	0.0652043	standard
3.74353	0.210185	standard
3.76383	1.00003	standard
3.77267	0.75578	standard
3.78128	0.269629	standard
3.81746	0.0635118	standard
4.73514	0.191665	standard
4.7464	0.1958	standard
4.75941	0.195727	standard
4.7707	0.191409	standard
2.08728	0.00441905	standard
2.10208	0.00944482	standard
2.12801	0.124133	standard
2.13063	0.12938	standard
2.14422	0.417766	standard
2.15854	0.511211	standard
2.17299	0.215653	standard
2.18496	0.017095	standard
2.19961	0.00854401	standard
2.21362	0.00341702	standard
2.47143	0.0481166	standard
2.48577	0.0871072	standard
2.50157	0.192873	standard
2.51606	0.314442	standard
2.52518	0.19886	standard
2.53037	0.183481	standard
2.53932	0.297851	standard
2.55367	0.174375	standard
2.5696	0.0836866	standard
2.58378	0.042074	standard
2.93724	0.17009	standard
2.95674	0.178848	standard
2.96573	0.208117	standard
2.98522	0.200188	standard
3.28445	0.207433	standard
3.29344	0.209749	standard
3.31291	0.177939	standard
3.32194	0.175866	standard
3.72753	0.088098	standard
3.74728	0.211903	standard
3.76312	1.0	standard
3.77366	0.723235	standard
3.80943	0.086228	standard
4.73867	0.193865	standard
4.74765	0.198167	standard
4.75806	0.19808	standard
4.7671	0.194028	standard
2.09765	0.00542922	standard
2.11	0.0118299	standard
2.12329	0.0167861	standard
2.13149	0.117988	standard
2.13459	0.12598	standard
2.14605	0.378167	standard
2.15751	0.463014	standard
2.16946	0.201387	standard
2.17999	0.0191619	standard
2.19194	0.0113132	standard
2.20371	0.00417401	standard
2.47753	0.0545436	standard
2.48957	0.102191	standard
2.50264	0.191246	standard
2.51479	0.302278	standard
2.52785	0.240094	standard
2.54043	0.282995	standard
2.55243	0.175078	standard
2.56564	0.0971262	standard
2.57743	0.0500341	standard
2.94141	0.175827	standard
2.95767	0.185009	standard
2.96519	0.20997	standard
2.98141	0.200482	standard
3.28736	0.209096	standard
3.29487	0.210108	standard
3.31112	0.183624	standard
3.31863	0.182297	standard
3.73278	0.111516	standard
3.74976	0.21388	standard
3.7626	1.0002	standard
3.77449	0.824802	standard
3.80418	0.109547	standard
4.74098	0.197784	standard
4.7485	0.20208	standard
4.75721	0.202079	standard
4.76472	0.197783	standard
2.10502	0.006771	standard
2.11563	0.0150825	standard
2.1267	0.019452	standard
2.13399	0.117859	standard
2.13743	0.129538	standard
2.14484	0.331974	standard
2.14738	0.355772	standard
2.15717	0.415443	standard
2.16677	0.183878	standard
2.17635	0.0224574	standard
2.18656	0.014504	standard
2.19659	0.0053122	standard
2.48184	0.0622507	standard
2.49215	0.11898	standard
2.50332	0.198589	standard
2.5138	0.30588	standard
2.52414	0.156999	standard
2.53127	0.166861	standard
2.54132	0.28379	standard
2.55157	0.181361	standard
2.56295	0.112637	standard
2.57307	0.0588923	standard
2.94438	0.187047	standard
2.95836	0.19674	standard
2.96476	0.219663	standard
2.97867	0.20977	standard
3.2895	0.217041	standard
3.29592	0.219859	standard
3.30987	0.196	standard
3.31625	0.194038	standard
3.73635	0.138642	standard
3.75159	0.22636	standard
3.76204	1.00005	standard
3.7749	0.753616	standard
3.80061	0.136608	standard
4.74266	0.208165	standard
4.74915	0.213347	standard
4.75661	0.212205	standard
4.763	0.208671	standard
2.10799	0.00762109	standard
2.11784	0.0171138	standard
2.12818	0.0214404	standard
2.13495	0.119984	standard
2.13859	0.134403	standard
2.14505	0.333607	standard
2.14787	0.361525	standard
2.15542	0.385975	standard
2.15711	0.401315	standard
2.16538	0.178095	standard
2.17492	0.0247451	standard
2.1844	0.016628	standard
2.19372	0.00602352	standard
2.48353	0.0665482	standard
2.49316	0.128255	standard
2.50351	0.207181	standard
2.51337	0.3128	standard
2.52297	0.157992	standard
2.53232	0.168592	standard
2.54172	0.290715	standard
2.55127	0.186669	standard
2.56191	0.121032	standard
2.57129	0.0642636	standard
2.94557	0.196591	standard
2.95856	0.206279	standard
2.9646	0.227343	standard
2.97758	0.217268	standard
3.29034	0.225972	standard
3.29632	0.227782	standard
3.30938	0.205748	standard
3.31536	0.203757	standard
3.73779	0.154883	standard
3.75228	0.23566	standard
3.76179	1.00054	standard
3.77528	0.721028	standard
3.79912	0.152964	standard
4.74336	0.217409	standard
4.74935	0.22251	standard
4.75631	0.220683	standard
4.76235	0.217231	standard
2.11051	0.00866746	standard
2.11981	0.0198231	standard
2.12944	0.0239579	standard
2.13583	0.125424	standard
2.13955	0.142533	standard
2.14522	0.338314	standard
2.1483	0.372478	standard
2.15494	0.386536	standard
2.15698	0.4075	standard
2.16426	0.176778	standard
2.16568	0.171598	standard
2.17366	0.027549	standard
2.18252	0.0189887	standard
2.19124	0.00690698	standard
2.48502	0.0721065	standard
2.49404	0.140715	standard
2.50376	0.219774	standard
2.51298	0.326388	standard
2.522	0.164138	standard
2.53327	0.170758	standard
2.54208	0.301872	standard
2.55108	0.19863	standard
2.56102	0.133212	standard
2.5698	0.0716938	standard
2.94662	0.209624	standard
2.95885	0.21979	standard
2.96446	0.24129	standard
2.97659	0.229919	standard
3.29113	0.239225	standard
3.29672	0.241147	standard
3.30888	0.218766	standard
3.31457	0.216633	standard
3.73898	0.174768	standard
3.75293	0.246315	standard
3.76153	1.0	standard
3.77209	0.331703	standard
3.7756	0.731829	standard
3.79793	0.172822	standard
4.74395	0.230897	standard
4.74955	0.235963	standard
4.75612	0.233949	standard
4.76171	0.231163	standard
2.11478	0.0114484	standard
2.12298	0.0261486	standard
2.13155	0.0304228	standard
2.13725	0.139722	standard
2.14121	0.164734	standard
2.14556	0.368845	standard
2.14903	0.410687	standard
2.15412	0.406239	standard
2.15677	0.427157	standard
2.16243	0.18303	standard
2.16455	0.176146	standard
2.17153	0.0349625	standard
2.1794	0.0254288	standard
2.18713	0.00895879	standard
2.48745	0.0871859	standard
2.49546	0.169756	standard
2.50406	0.251887	standard
2.51228	0.362433	standard
2.52031	0.181995	standard
2.5349	0.186861	standard
2.54272	0.332453	standard
2.55072	0.227383	standard
2.55953	0.158278	standard
2.56737	0.0885317	standard
2.94831	0.241101	standard
2.95915	0.252187	standard
2.96416	0.274701	standard
2.975	0.261354	standard
3.29232	0.27162	standard
3.29737	0.275108	standard
3.30818	0.251472	standard
3.31318	0.249112	standard
3.74096	0.221681	standard
3.75397	0.285706	standard
3.76101	1.00031	standard
3.77093	0.320468	standard
3.77611	0.795503	standard
3.79595	0.219674	standard
4.74494	0.263928	standard
4.74995	0.269115	standard
4.75576	0.269338	standard
4.76072	0.264581	standard
2.1165	0.0134739	standard
2.12431	0.0297261	standard
2.13242	0.0338071	standard
2.13779	0.144916	standard
2.14198	0.176364	standard
2.14567	0.381567	standard
2.14934	0.428273	standard
2.15383	0.416946	standard
2.15666	0.44183	standard
2.1617	0.188568	standard
2.16403	0.181086	standard
2.17065	0.0390391	standard
2.17808	0.0292709	standard
2.18544	0.010167	standard
2.48844	0.0934728	standard
2.49604	0.184185	standard
2.50415	0.266932	standard
2.51198	0.378851	standard
2.51962	0.191359	standard
2.5356	0.193517	standard
2.54298	0.346886	standard
2.55058	0.235321	standard
2.55893	0.170782	standard
2.56633	0.0978706	standard
2.94904	0.255681	standard
2.95935	0.267915	standard
2.96407	0.290893	standard
2.97431	0.276332	standard
3.29291	0.287643	standard
3.29761	0.28992	standard
3.30789	0.266913	standard
3.31264	0.265824	standard
3.7418	0.246054	standard
3.75442	0.307896	standard
3.76077	1.00041	standard
3.77042	0.326843	standard
3.77631	0.827744	standard
3.79516	0.243568	standard
4.74534	0.279683	standard
4.75011	0.287401	standard
4.75556	0.284921	standard
4.76033	0.280145	standard
2.11809	0.0153701	standard
2.12554	0.0337586	standard
2.13317	0.0374533	standard
2.13833	0.152726	standard
2.14265	0.192439	standard
2.14576	0.398334	standard
2.14961	0.449762	standard
2.15355	0.430196	standard
2.15658	0.45614	standard
2.16103	0.192264	standard
2.16356	0.186629	standard
2.16987	0.043196	standard
2.17691	0.0336821	standard
2.18386	0.0118808	standard
2.48933	0.0991336	standard
2.49654	0.198544	standard
2.50426	0.282206	standard
2.51172	0.394917	standard
2.51892	0.202883	standard
2.53622	0.196916	standard
2.54326	0.360565	standard
2.55041	0.250977	standard
2.55837	0.184758	standard
2.56544	0.105689	standard
2.9497	0.272049	standard
2.95945	0.28399	standard
2.96397	0.307516	standard
2.97371	0.292025	standard
3.29335	0.305549	standard
3.29787	0.307965	standard
3.30763	0.284875	standard
3.31215	0.282269	standard
3.74249	0.271357	standard
3.75482	0.327942	standard
3.76049	1.00122	standard
3.77002	0.337773	standard
3.77651	0.862943	standard
3.79446	0.268784	standard
4.74573	0.296685	standard
4.7502	0.304388	standard
4.75546	0.301489	standard
4.75993	0.297232	standard
2.12082	0.017756	standard
2.12758	0.0412706	standard
2.13454	0.0442132	standard
2.13921	0.161143	standard
2.14381	0.224036	standard
2.146	0.419622	standard
2.15008	0.486167	standard
2.15305	0.446955	standard
2.15642	0.473157	standard
2.15984	0.205267	standard
2.16279	0.192281	standard
2.16853	0.0509356	standard
2.17491	0.0405796	standard
2.18122	0.0145378	standard
2.49086	0.109158	standard
2.49746	0.221944	standard
2.50445	0.300285	standard
2.51124	0.416586	standard
2.51783	0.217088	standard
2.53738	0.207571	standard
2.54371	0.38164	standard
2.55025	0.277262	standard
2.55747	0.205059	standard
2.5639	0.1175	standard
2.95079	0.294345	standard
2.95968	0.309094	standard
2.96377	0.330849	standard
2.97262	0.313317	standard
3.2942	0.32621	standard
3.29827	0.331106	standard
3.30713	0.308007	standard
3.31126	0.305215	standard
3.74374	0.312792	standard
3.75552	0.357952	standard
3.76004	1.00001	standard
3.76196	0.639866	standard
3.76932	0.352516	standard
3.77691	0.904397	standard
3.79317	0.310998	standard
4.74633	0.319303	standard
4.75044	0.323601	standard
4.7552	0.327688	standard
4.75928	0.319688	standard
2.12493	0.0234111	standard
2.13069	0.0535541	standard
2.1366	0.0557938	standard
2.1405	0.171107	standard
2.1461	0.48658	standard
2.15109	0.605241	standard
2.15627	0.49448	standard
2.16156	0.196563	standard
2.16648	0.0644758	standard
2.17186	0.0540276	standard
2.17717	0.0190077	standard
2.49325	0.119976	standard
2.49876	0.250074	standard
2.50465	0.317484	standard
2.51045	0.436457	standard
2.516	0.227021	standard
2.53907	0.213944	standard
2.54447	0.390592	standard
2.55006	0.300788	standard
2.5561	0.232295	standard
2.56152	0.135494	standard
2.95257	0.321704	standard
2.96004	0.334146	standard
2.96347	0.35797	standard
2.97098	0.340909	standard
3.29549	0.350987	standard
3.29896	0.357314	standard
3.30644	0.33667	standard
3.30987	0.3337	standard
3.74557	0.379168	standard
3.75666	0.418851	standard
3.75932	1.00179	standard
3.7624	0.577084	standard
3.76828	0.367885	standard
3.7776	0.938591	standard
3.79139	0.376666	standard
4.74736	0.34832	standard
4.7508	0.35502	standard
4.75481	0.354601	standard
4.75829	0.346704	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L(-)-Glutathione, oxidized

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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