Selenomethionine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.00632
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
	Note 1	None

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	15	16	13	14	17
10	1.914	-12.0	-12.0	0	0	0	0	0
11	0	1.914	-12.0	0	0	0	0	0
12	0	0	1.914	0	0	0	0	0
15	0	0	0	2.519	-12.242	7.292	8.717	0
16	0	0	0	0	2.508	7.815	7.269	0
13	0	0	0	0	0	2.136	-14.758	5.26
14	0	0	0	0	0	0	2.076	6.775
17	0	0	0	0	0	0	0	3.725

Spectra

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

PPM	Amplitude	Peak Type
1.91389	1.0	standard
2.02332	0.011189	standard
2.04285	0.0239452	standard
2.06031	0.0533275	standard
2.07979	0.0807157	standard
2.09748	0.102906	standard
2.11629	0.105014	standard
2.12949	0.0778935	standard
2.13421	0.0610495	standard
2.14804	0.0521619	standard
2.16625	0.0241242	standard
2.17108	0.017477	standard
2.18483	0.0127182	standard
2.46382	0.00439245	standard
2.49447	0.18345	standard
2.51349	0.279879	standard
2.53249	0.113728	standard
2.56521	0.00430645	standard
3.71038	0.0885721	standard
3.72443	0.12188	standard
3.72635	0.121859	standard
3.74038	0.0885872	standard
1.91368	1.0	standard
2.01095	0.180453	standard
2.17179	0.257047	standard
2.3094	0.199005	standard
2.3825	0.270451	standard
2.51607	0.212248	standard
2.62967	0.0476031	standard
2.68888	0.0624141	standard
2.77835	0.0313601	standard
3.58841	0.0733531	standard
3.7227	0.133079	standard
3.87376	0.0651771	standard
1.91394	1.00001	standard
2.04619	0.138014	standard
2.15675	0.231198	standard
2.25666	0.132139	standard
2.40782	0.218561	standard
2.51594	0.214358	standard
2.56103	0.0769011	standard
2.63537	0.063914	standard
2.67897	0.0478452	standard
3.63327	0.084802	standard
3.72481	0.152057	standard
3.82526	0.0750746	standard
1.91391	1.0	standard
1.97663	0.0742341	standard
2.03197	0.0816473	standard
2.06088	0.13126	standard
2.10438	0.0753694	standard
2.14799	0.20435	standard
2.22453	0.122976	standard
2.33072	0.0137031	standard
2.4273	0.19926	standard
2.51539	0.220603	standard
2.60715	0.0729429	standard
2.63131	0.062301	standard
3.65431	0.092461	standard
3.72601	0.153277	standard
3.80055	0.0799826	standard
1.91389	1.0	standard
1.99488	0.0587655	standard
2.06554	0.128084	standard
2.10941	0.0782831	standard
2.14452	0.193986	standard
2.2121	0.125335	standard
2.30801	0.0108941	standard
2.43784	0.195679	standard
2.51534	0.225543	standard
2.59745	0.0773414	standard
2.61602	0.069007	standard
3.66184	0.091615	standard
3.72589	0.151078	standard
3.79232	0.0815727	standard
1.91389	1.0	standard
1.97487	0.0595571	standard
2.00745	0.0527421	standard
2.06857	0.123672	standard
2.14104	0.183508	standard
2.20343	0.127342	standard
2.29025	0.0102671	standard
2.3458	0.00838012	standard
2.44355	0.1935	standard
2.51532	0.230964	standard
2.58962	0.0814894	standard
2.60406	0.0747383	standard
3.6677	0.093464	standard
3.7259	0.15086	standard
3.78562	0.0823753	standard
1.91389	1.0	standard
1.96109	0.016223	standard
2.00237	0.015302	standard
2.03626	0.0447628	standard
2.07497	0.088359	standard
2.10373	0.117762	standard
2.12929	0.0983124	standard
2.13711	0.0828172	standard
2.14987	0.0669536	standard
2.16524	0.0611873	standard
2.20327	0.0126234	standard
2.21041	0.0117552	standard
2.23861	0.00758304	standard
2.47658	0.193017	standard
2.51469	0.281212	standard
2.55345	0.113773	standard
3.6957	0.0895681	standard
3.7255	0.135796	standard
3.75551	0.088273	standard
1.91389	1.0	standard
2.00377	0.00976217	standard
2.03004	0.019484	standard
2.05299	0.0497914	standard
2.07948	0.0880987	standard
2.1041	0.120491	standard
2.12884	0.121095	standard
2.15344	0.0538004	standard
2.17798	0.0189861	standard
2.18398	0.014902	standard
2.20247	0.0104725	standard
2.44846	0.00361225	standard
2.48837	0.191867	standard
2.51389	0.291734	standard
2.53985	0.120345	standard
2.58221	0.00337	standard
3.70548	0.088643	standard
3.72468	0.126664	standard
3.7262	0.126657	standard
3.74543	0.0886501	standard
1.91389	1.0	standard
2.02332	0.0111888	standard
2.04285	0.0239512	standard
2.06023	0.0532204	standard
2.07981	0.0802612	standard
2.09748	0.102923	standard
2.11629	0.105032	standard
2.12949	0.0779074	standard
2.13421	0.0610622	standard
2.14804	0.0521677	standard
2.16625	0.0241214	standard
2.17108	0.017477	standard
2.18483	0.0127164	standard
2.46382	0.00439245	standard
2.49447	0.183464	standard
2.51349	0.279905	standard
2.53249	0.113747	standard
2.56521	0.00430645	standard
3.71038	0.0885752	standard
3.72443	0.1219	standard
3.72635	0.121879	standard
3.74038	0.0885902	standard
1.91389	1.0	standard
2.03462	0.0126881	standard
2.05013	0.0273261	standard
2.0642	0.0556206	standard
2.07975	0.0780932	standard
2.09446	0.0704464	standard
2.1045	0.0394745	standard
2.1096	0.0452688	standard
2.11529	0.0466736	standard
2.11935	0.0703834	standard
2.13017	0.07312	standard
2.13401	0.0584746	standard
2.14505	0.0514431	standard
2.14847	0.036492	standard
2.15958	0.028026	standard
2.16365	0.0193121	standard
2.17453	0.0143985	standard
2.4732	0.00541201	standard
2.48881	0.0166689	standard
2.49817	0.163936	standard
2.51317	0.253371	standard
2.52797	0.105243	standard
2.53034	0.103125	standard
2.55516	0.0053925	standard
3.71335	0.0886125	standard
3.72441	0.119307	standard
3.72625	0.119298	standard
3.73736	0.088522	standard
1.91389	1.0	standard
2.04196	0.0139231	standard
2.05478	0.0299508	standard
2.06668	0.0572932	standard
2.07952	0.0759583	standard
2.09187	0.0651765	standard
2.10457	0.0372985	standard
2.10924	0.0341697	standard
2.11851	0.0412713	standard
2.12184	0.0662557	standard
2.1308	0.0699054	standard
2.13405	0.0568447	standard
2.14316	0.0512182	standard
2.14615	0.0385416	standard
2.1553	0.0309507	standard
2.15874	0.0208157	standard
2.16779	0.0156526	standard
2.47941	0.00657382	standard
2.49222	0.0181752	standard
2.50083	0.138397	standard
2.51269	0.22076	standard
2.52511	0.0988806	standard
2.52797	0.0957078	standard
2.54854	0.00659919	standard
3.71533	0.0886064	standard
3.7245	0.117956	standard
3.72616	0.117955	standard
3.73533	0.0886054	standard
1.91389	1.0	standard
2.04711	0.0149293	standard
2.05795	0.0318956	standard
2.06836	0.058288	standard
2.07923	0.0740178	standard
2.09009	0.0636899	standard
2.10065	0.0325209	standard
2.11297	0.0298277	standard
2.12073	0.0391897	standard
2.12369	0.0635932	standard
2.13133	0.0674444	standard
2.13417	0.055551	standard
2.14196	0.0510343	standard
2.14453	0.0404017	standard
2.15237	0.0332158	standard
2.1553	0.0220981	standard
2.16303	0.0166218	standard
2.48385	0.0078567	standard
2.49479	0.0201056	standard
2.50153	0.113508	standard
2.50337	0.116688	standard
2.51223	0.196538	standard
2.5142	0.169809	standard
2.52293	0.0945667	standard
2.52628	0.0893327	standard
2.53192	0.017135	standard
2.54379	0.00789189	standard
3.71672	0.0886121	standard
3.72468	0.119364	standard
3.72599	0.119366	standard
3.73395	0.0886121	standard
1.91389	1.0	standard
2.0492	0.0153653	standard
2.05923	0.0329681	standard
2.06896	0.058888	standard
2.07917	0.0726983	standard
2.08912	0.0627039	standard
2.09916	0.0315992	standard
2.11446	0.0291885	standard
2.12171	0.0388194	standard
2.12443	0.0624699	standard
2.13158	0.0663315	standard
2.13421	0.0556349	standard
2.14147	0.0510729	standard
2.14397	0.0407442	standard
2.15123	0.0341544	standard
2.15391	0.0227438	standard
2.16115	0.0170228	standard
2.48563	0.00851226	standard
2.49578	0.0209705	standard
2.50213	0.106758	standard
2.50436	0.111771	standard
2.51208	0.187693	standard
2.51446	0.156706	standard
2.5221	0.0937561	standard
2.52561	0.0872031	standard
2.53093	0.018064	standard
2.54201	0.00853451	standard
3.71731	0.0886604	standard
3.7246	0.116148	standard
3.72607	0.11615	standard
3.73335	0.0886604	standard
1.91389	1.0	standard
2.05088	0.0157203	standard
2.06027	0.0334736	standard
2.06945	0.0587924	standard
2.07902	0.0731236	standard
2.08846	0.061338	standard
2.09777	0.0309014	standard
2.11575	0.0287269	standard
2.12248	0.0380461	standard
2.12508	0.0617182	standard
2.13178	0.0654479	standard
2.13425	0.0559172	standard
2.14107	0.0510603	standard
2.14339	0.0415451	standard
2.15024	0.0349605	standard
2.15273	0.0232441	standard
2.15956	0.0173548	standard
2.48721	0.00919001	standard
2.49671	0.0221891	standard
2.50257	0.101427	standard
2.50511	0.108493	standard
2.51195	0.181115	standard
2.51467	0.149446	standard
2.52139	0.0936259	standard
2.52503	0.0853175	standard
2.53011	0.0190721	standard
2.54033	0.00920722	standard
3.71781	0.0885972	standard
3.72471	0.117954	standard
3.72595	0.117957	standard
3.73286	0.0885972	standard
1.91389	1.0	standard
2.05385	0.0167204	standard
2.06213	0.034718	standard
2.07033	0.0601728	standard
2.07879	0.0722418	standard
2.08728	0.0604656	standard
2.09549	0.0293926	standard
2.11793	0.0280901	standard
2.12396	0.0375473	standard
2.12622	0.0601093	standard
2.13217	0.0640715	standard
2.13436	0.0554176	standard
2.14048	0.0514878	standard
2.14246	0.0430405	standard
2.14854	0.0361921	standard
2.15089	0.0236512	standard
2.15688	0.0180069	standard
2.48979	0.0102316	standard
2.49821	0.0245188	standard
2.50341	0.0939479	standard
2.50642	0.105975	standard
2.51177	0.171463	standard
2.51497	0.137499	standard
2.5201	0.0970504	standard
2.52406	0.0822096	standard
2.52846	0.0205014	standard
2.53766	0.0103881	standard
3.7187	0.0887257	standard
3.72478	0.118109	standard
3.72588	0.118113	standard
3.73197	0.0887257	standard
1.91389	1.0	standard
2.05504	0.0169013	standard
2.06293	0.0359691	standard
2.07074	0.0592111	standard
2.0787	0.0702159	standard
2.08679	0.0600013	standard
2.0945	0.0289537	standard
2.11882	0.0282011	standard
2.12453	0.0373346	standard
2.12672	0.059338	standard
2.13237	0.0635474	standard
2.13442	0.0549545	standard
2.14019	0.0519995	standard
2.14213	0.0434062	standard
2.14785	0.0366702	standard
2.15011	0.0238055	standard
2.15579	0.0182189	standard
2.49078	0.0108794	standard
2.4988	0.0256481	standard
2.50369	0.0910283	standard
2.5069	0.1044	standard
2.51166	0.168331	standard
2.51513	0.135401	standard
2.51963	0.0973814	standard
2.52367	0.0808357	standard
2.52794	0.0213635	standard
2.53657	0.0113758	standard
3.71899	0.0884954	standard
3.72474	0.115351	standard
3.72593	0.115358	standard
3.73167	0.0884924	standard
1.91389	1.0	standard
2.05613	0.0175053	standard
2.0636	0.0355022	standard
2.07104	0.0607037	standard
2.07851	0.0708012	standard
2.0863	0.0578624	standard
2.09361	0.0285457	standard
2.11962	0.0279419	standard
2.12513	0.0373187	standard
2.12716	0.0582555	standard
2.13252	0.0623715	standard
2.13446	0.0553675	standard
2.13997	0.0513857	standard
2.14179	0.0437506	standard
2.1472	0.0369941	standard
2.14931	0.0239419	standard
2.1547	0.018097	standard
2.49177	0.0118122	standard
2.49933	0.0266216	standard
2.50398	0.0886434	standard
2.50739	0.100874	standard
2.51155	0.16578	standard
2.51524	0.130385	standard
2.51914	0.0973393	standard
2.52338	0.0795631	standard
2.52727	0.0220413	standard
2.53558	0.0123937	standard
3.71929	0.088435	standard
3.72488	0.11915	standard
3.72579	0.119156	standard
3.73137	0.088435	standard
1.91389	1.0	standard
2.05802	0.0179184	standard
2.06465	0.037183	standard
2.07153	0.0595893	standard
2.0783	0.0708067	standard
2.08539	0.0557643	standard
2.09212	0.0274967	standard
2.1211	0.0279961	standard
2.12599	0.0367157	standard
2.12791	0.0577332	standard
2.13281	0.0612769	standard
2.13456	0.0545981	standard
2.1396	0.0517118	standard
2.1412	0.0447481	standard
2.14621	0.03776	standard
2.14813	0.0240828	standard
2.15302	0.0182071	standard
2.49345	0.012832	standard
2.50031	0.0290504	standard
2.50457	0.0857591	standard
2.50821	0.0962742	standard
2.51139	0.160493	standard
2.51529	0.122406	standard
2.51574	0.12246	standard
2.51819	0.0978783	standard
2.52279	0.0776667	standard
2.52646	0.0239513	standard
2.5339	0.0135165	standard
3.71989	0.0886568	standard
3.7248	0.11495	standard
3.72586	0.114952	standard
3.73078	0.0886578	standard
1.91389	1.0	standard
2.06089	0.0185864	standard
2.06644	0.0386913	standard
2.0723	0.0612311	standard
2.0781	0.0671519	standard
2.08411	0.0552644	standard
2.08974	0.0266656	standard
2.12338	0.0271821	standard
2.12757	0.036137	standard
2.12915	0.0556996	standard
2.13324	0.060546	standard
2.13477	0.053076	standard
2.13899	0.0505546	standard
2.14044	0.0454153	standard
2.14462	0.0397558	standard
2.14615	0.0256005	standard
2.15034	0.0189032	standard
2.49593	0.0152807	standard
2.50169	0.0326539	standard
2.50535	0.0798399	standard
2.50774	0.0394248	standard
2.50982	0.110095	standard
2.51106	0.16079	standard
2.51619	0.138018	standard
2.5219	0.0766449	standard
2.52488	0.0270462	standard
2.53132	0.0159093	standard
3.72068	0.0884243	standard
3.72487	0.114195	standard
3.72579	0.114197	standard
3.72999	0.0884203	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Selenomethionine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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