L-selenomethionine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01443
	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-/m0/s1
	Note 1	coupling sattelites 10,11,12 from 7.63% 77Se - not fit
	Note 2

Sample description:

Compound	Type	Concentration
(S)-2-Amino-4-(methylseleno)butanoic acid	Solute	100mM
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	17	15	16	13	14
10	2.019	0	0	0	0	0	0	0
11	0	2.019	0	0	0	0	0	0
12	0	0	2.019	0	0	0	0	0
17	0	0	0	3.829	0	0	5.575	6.6
15	0	0	0	0	2.618	-13.0	8.094	13.427
16	0	0	0	0	0	2.618	6.458	3.286
13	0	0	0	0	0	0	2.241	-14.79
14	0	0	0	0	0	0	0	2.18

Spectra

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

PPM	Amplitude	Peak Type
2.01923	1.0	standard
2.1122	0.00305122	standard
2.12657	0.0124389	standard
2.14617	0.0204492	standard
2.14823	0.020422	standard
2.16352	0.049005	standard
2.1841	0.0763476	standard
2.20115	0.09281	standard
2.22095	0.0982839	standard
2.23593	0.0796276	standard
2.25245	0.0531085	standard
2.27133	0.0246016	standard
2.28898	0.0127485	standard
2.56591	0.00684657	standard
2.59946	0.153218	standard
2.61857	0.254912	standard
2.63656	0.102727	standard
2.64004	0.0985172	standard
2.67283	0.0048168	standard
3.81383	0.0886214	standard
3.82899	0.145272	standard
3.84413	0.0886344	standard
2.01912	1.0	standard
2.19018	0.109714	standard
2.25589	0.175832	standard
2.35611	0.193273	standard
2.46586	0.248872	standard
2.58236	0.126852	standard
2.62256	0.152563	standard
2.77676	0.0649601	standard
2.9063	0.0273091	standard
3.69062	0.071092	standard
3.81971	0.13628	standard
3.97736	0.066266	standard
2.01929	1.0	standard
2.14154	0.105724	standard
2.18799	0.100633	standard
2.25825	0.164734	standard
2.34516	0.169992	standard
2.41082	0.06814	standard
2.5219	0.224964	standard
2.62808	0.171647	standard
2.68283	0.0764424	standard
2.7295	0.069217	standard
2.79911	0.040427	standard
3.00311	0.00281913	standard
3.73494	0.077059	standard
3.82725	0.153125	standard
3.92945	0.074959	standard
2.01926	1.00001	standard
2.08206	0.0763851	standard
2.14237	0.0944573	standard
2.15947	0.10175	standard
2.20366	0.0995353	standard
2.24962	0.147252	standard
2.32594	0.123256	standard
2.37392	0.038379	standard
2.42763	0.0182821	standard
2.53984	0.230304	standard
2.62795	0.175857	standard
2.65749	0.10126	standard
2.70456	0.0710606	standard
2.74755	0.05149	standard
2.90511	0.00345613	standard
3.75615	0.0869593	standard
3.83011	0.152269	standard
3.9048	0.0796174	standard
2.01923	1.0	standard
2.10028	0.060882	standard
2.15035	0.096812	standard
2.16604	0.101449	standard
2.21646	0.103878	standard
2.24896	0.151576	standard
2.31079	0.116164	standard
2.40219	0.022169	standard
2.5459	0.207537	standard
2.62679	0.180842	standard
2.64663	0.111969	standard
2.69564	0.0732294	standard
2.73107	0.0564441	standard
2.87178	0.00356912	standard
3.76445	0.0832106	standard
3.82955	0.152865	standard
3.8965	0.0816243	standard
2.01924	1.0	standard
2.07353	0.0654182	standard
2.11293	0.0545461	standard
2.15665	0.0972967	standard
2.17174	0.100141	standard
2.21672	0.106493	standard
2.24699	0.147967	standard
2.3047	0.128048	standard
2.34391	0.0307863	standard
2.38756	0.0143082	standard
2.42728	0.014654	standard
2.55238	0.220195	standard
2.62567	0.186106	standard
2.68845	0.075071	standard
2.71818	0.0602001	standard
2.8455	0.00366012	standard
3.77121	0.09037	standard
3.82939	0.159232	standard
3.88981	0.0826315	standard
2.01923	1.0	standard
2.09988	0.014826	standard
2.11098	0.014916	standard
2.13865	0.041962	standard
2.17071	0.0834934	standard
2.17902	0.0897911	standard
2.20256	0.0919344	standard
2.21094	0.130417	standard
2.22204	0.0857565	standard
2.23077	0.0804044	standard
2.24033	0.112379	standard
2.25393	0.0710414	standard
2.26935	0.063777	standard
2.30867	0.013624	standard
2.34236	0.00753404	standard
2.51598	0.00827722	standard
2.58193	0.187208	standard
2.61915	0.235576	standard
2.6543	0.0910431	standard
2.66415	0.0826112	standard
2.72905	0.00431112	standard
3.79903	0.0889451	standard
3.82917	0.153951	standard
3.85943	0.088096	standard
2.01923	1.0	standard
2.08707	0.004486	standard
2.10667	0.0107529	standard
2.13177	0.0167364	standard
2.1364	0.0169234	standard
2.15591	0.0457301	standard
2.1834	0.0834772	standard
2.18995	0.0534057	standard
2.21148	0.116942	standard
2.23364	0.107994	standard
2.25775	0.0551587	standard
2.28327	0.019456	standard
2.30661	0.0104753	standard
2.54892	0.00733868	standard
2.59338	0.162806	standard
2.61853	0.251989	standard
2.64264	0.0976248	standard
2.64783	0.093128	standard
2.69144	0.00466512	standard
3.80883	0.0885986	standard
3.82903	0.147688	standard
3.84923	0.0886026	standard
2.01923	1.0	standard
2.11221	0.0030525	standard
2.12657	0.012441	standard
2.14631	0.0205102	standard
2.14803	0.0205146	standard
2.16352	0.0490704	standard
2.18411	0.0761172	standard
2.20115	0.0928251	standard
2.22095	0.0983069	standard
2.23593	0.0796496	standard
2.25245	0.0531142	standard
2.27133	0.0245966	standard
2.28907	0.0127336	standard
2.56591	0.00684757	standard
2.59946	0.153236	standard
2.61856	0.254167	standard
2.63655	0.102375	standard
2.6401	0.0981214	standard
2.67287	0.004816	standard
3.81383	0.0886234	standard
3.82899	0.145282	standard
3.84416	0.088599	standard
2.01923	1.0	standard
2.12658	0.00290433	standard
2.13805	0.013954	standard
2.15405	0.0238486	standard
2.16768	0.0512851	standard
2.18407	0.0742482	standard
2.19736	0.064095	standard
2.20047	0.0510998	standard
2.20926	0.0417307	standard
2.21394	0.0474874	standard
2.22323	0.0672437	standard
2.23589	0.0698507	standard
2.24949	0.0525362	standard
2.26454	0.0284549	standard
2.27877	0.0144308	standard
2.57622	0.0065846	standard
2.60312	0.147703	standard
2.61853	0.255579	standard
2.63298	0.106743	standard
2.63545	0.103008	standard
2.66178	0.00491832	standard
3.8168	0.0886344	standard
3.82893	0.14229	standard
3.84111	0.0885472	standard
2.01923	1.0	standard
2.13598	0.00310305	standard
2.14548	0.0152857	standard
2.15912	0.026525	standard
2.17016	0.0537006	standard
2.18387	0.0724962	standard
2.19501	0.0607651	standard
2.19727	0.048011	standard
2.20886	0.0389989	standard
2.2139	0.034967	standard
2.22568	0.0605586	standard
2.23619	0.0665808	standard
2.23769	0.065511	standard
2.24767	0.0528127	standard
2.26014	0.0314947	standard
2.27203	0.0156989	standard
2.58315	0.00642427	standard
2.60562	0.143628	standard
2.61845	0.256542	standard
2.63058	0.108783	standard
2.63252	0.105407	standard
2.65446	0.00503548	standard
3.81881	0.0885251	standard
3.82898	0.141781	standard
3.83908	0.0886456	standard
2.01923	1.0	standard
2.14261	0.00317703	standard
2.15072	0.0163734	standard
2.16248	0.0289773	standard
2.17192	0.0551306	standard
2.18364	0.0714472	standard
2.19321	0.0579605	standard
2.19517	0.0456518	standard
2.20495	0.0342578	standard
2.21312	0.00981048	standard
2.21751	0.0302901	standard
2.22763	0.0591596	standard
2.23661	0.0643888	standard
2.2379	0.0639272	standard
2.24649	0.0527494	standard
2.24851	0.0415441	standard
2.25716	0.0334398	standard
2.26737	0.016654	standard
2.5881	0.00630161	standard
2.60741	0.140873	standard
2.61842	0.255437	standard
2.6289	0.111835	standard
2.63033	0.109014	standard
2.64926	0.00511002	standard
3.82027	0.0886103	standard
3.82897	0.139893	standard
3.8376	0.0886898	standard
2.01923	1.0	standard
2.14518	0.00320516	standard
2.1528	0.0167439	standard
2.16373	0.0293114	standard
2.17252	0.0554328	standard
2.1835	0.0715914	standard
2.19241	0.0569742	standard
2.20336	0.0334453	standard
2.21073	0.00744016	standard
2.219	0.0294055	standard
2.22841	0.058389	standard
2.23657	0.0635096	standard
2.2381	0.0621005	standard
2.246	0.0528696	standard
2.24781	0.0424146	standard
2.25596	0.0339892	standard
2.26549	0.017062	standard
2.59009	0.00624968	standard
2.60816	0.140487	standard
2.61844	0.251755	standard
2.62817	0.111413	standard
2.62959	0.108483	standard
2.64713	0.00515689	standard
3.82086	0.0886676	standard
3.82893	0.141069	standard
3.837	0.0886676	standard
2.01923	1.0	standard
2.14746	0.00324329	standard
2.15458	0.0171502	standard
2.16484	0.0306741	standard
2.1731	0.0561458	standard
2.18339	0.0711085	standard
2.19175	0.0565906	standard
2.20208	0.0325783	standard
2.20891	0.00671244	standard
2.22029	0.0288831	standard
2.22908	0.0566076	standard
2.23678	0.0634226	standard
2.23821	0.0624908	standard
2.2456	0.0526152	standard
2.24742	0.0424632	standard
2.2549	0.0351331	standard
2.2639	0.0174	standard
2.59187	0.00622088	standard
2.60879	0.136386	standard
2.61844	0.257638	standard
2.62759	0.11337	standard
2.62878	0.110758	standard
2.64535	0.00517893	standard
3.82136	0.0886666	standard
3.82893	0.13773	standard
3.83651	0.0886666	standard
2.01923	1.0	standard
2.15122	0.00331088	standard
2.15755	0.0177626	standard
2.16671	0.0315441	standard
2.174	0.0562437	standard
2.18313	0.0698388	standard
2.19056	0.0551545	standard
2.1997	0.0314782	standard
2.20583	0.00603489	standard
2.22248	0.0285876	standard
2.23036	0.0561627	standard
2.23706	0.0613012	standard
2.23847	0.0609775	standard
2.24498	0.0534988	standard
2.24654	0.0442936	standard
2.25325	0.0366457	standard
2.26123	0.0176431	standard
2.59474	0.00627556	standard
2.60983	0.137054	standard
2.61845	0.25838	standard
2.62657	0.1147	standard
2.62761	0.111714	standard
2.64237	0.00510717	standard
3.82215	0.0885812	standard
3.82893	0.140231	standard
3.83571	0.0885812	standard
2.01923	1.0	standard
2.1528	0.00335527	standard
2.15873	0.0179958	standard
2.16735	0.0318436	standard
2.17439	0.0571626	standard
2.183	0.0698741	standard
2.19006	0.0544266	standard
2.19871	0.0311074	standard
2.20454	0.00584022	standard
2.22337	0.0282776	standard
2.23083	0.0565189	standard
2.23735	0.0611881	standard
2.23847	0.0613615	standard
2.24474	0.0536125	standard
2.2463	0.0441123	standard
2.25256	0.0371519	standard
2.26004	0.0179493	standard
2.59593	0.00623857	standard
2.61025	0.13365	standard
2.61839	0.256287	standard
2.62603	0.112752	standard
2.62719	0.109374	standard
2.64109	0.00513236	standard
3.82255	0.0886556	standard
3.82893	0.137465	standard
3.83532	0.0886556	standard
2.01923	1.0	standard
2.15419	0.00338378	standard
2.15982	0.0183187	standard
2.168	0.0328871	standard
2.17469	0.0573244	standard
2.18291	0.0693916	standard
2.1896	0.0541872	standard
2.19782	0.0308153	standard
2.20335	0.00570103	standard
2.22416	0.0279592	standard
2.23131	0.0555809	standard
2.2374	0.0610423	standard
2.23858	0.0611245	standard
2.24449	0.053526	standard
2.24586	0.0449952	standard
2.25196	0.0375608	standard
2.25905	0.0181983	standard
2.59712	0.00622069	standard
2.61067	0.135592	standard
2.61841	0.255728	standard
2.62577	0.116136	standard
2.62662	0.113516	standard
2.6399	0.00516815	standard
3.82284	0.0886556	standard
3.8289	0.137152	standard
3.83502	0.0885803	standard
2.01923	1.0	standard
2.15656	0.00342844	standard
2.1617	0.0186512	standard
2.16918	0.0327883	standard
2.17527	0.0582459	standard
2.18272	0.0681619	standard
2.1888	0.0532627	standard
2.19634	0.0299579	standard
2.20127	0.00552295	standard
2.22565	0.0280006	standard
2.23208	0.055172	standard
2.23758	0.0603315	standard
2.23871	0.0603454	standard
2.24409	0.053299	standard
2.24542	0.0458068	standard
2.25086	0.0378423	standard
2.25736	0.0186043	standard
2.599	0.00604886	standard
2.61149	0.12951	standard
2.61841	0.256314	standard
2.62505	0.116179	standard
2.62587	0.113093	standard
2.63792	0.00540401	standard
3.82344	0.0886818	standard
3.82893	0.140325	standard
3.83443	0.0886818	standard
2.01923	1.0	standard
2.16032	0.00352613	standard
2.16467	0.0195362	standard
2.17099	0.0353857	standard
2.17606	0.0597459	standard
2.18237	0.0679224	standard
2.1875	0.0509069	standard
2.19386	0.0290525	standard
2.19811	0.00521865	standard
2.22793	0.0272656	standard
2.23334	0.0537028	standard
2.23798	0.0607958	standard
2.23892	0.0597317	standard
2.24355	0.0536669	standard
2.24466	0.0469044	standard
2.24921	0.0401432	standard
2.25468	0.0189916	standard
2.60197	0.005893	standard
2.61251	0.13081	standard
2.61834	0.255451	standard
2.62403	0.116313	standard
2.62473	0.113556	standard
2.63495	0.00542599	standard
3.82423	0.0886728	standard
3.82888	0.137652	standard
3.83364	0.0884778	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-selenomethionine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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