L-Methionine

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.02317
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
	Note 1	Oscar Li.
	Note 2	Can't fit 15, 16

Sample description:

Compound	Type	Concentration
L-Methionine	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	13	14	15	16	17
10	2.122	-12.4	0	0	0	0	0	0
11	0	2.122	0	0	0	0	0	0
12	0	0	2.122	0	0	0	0	0
13	0	0	0	2.193	-24.011	1.965	10.928	7.652
14	0	0	0	0	2.124	10.928	1.965	7.505
15	0	0	0	0	0	3.845	-11.445	0
16	0	0	0	0	0	0	3.855	0
17	0	0	0	0	0	0	0	2.629

Spectra

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

PPM	Amplitude	Peak Type
2.06679	0.00202138	standard
2.08165	0.0130936	standard
2.08821	0.0151578	standard
2.09478	0.0200605	standard
2.10101	0.022956	standard
2.10297	0.0236107	standard
2.12178	1.00001	standard
2.13124	0.0772907	standard
2.13348	0.0844296	standard
2.14347	0.0740801	standard
2.15571	0.0410424	standard
2.16085	0.0398197	standard
2.17315	0.0697395	standard
2.18293	0.0649285	standard
2.19497	0.0361435	standard
2.20075	0.0153446	standard
2.20774	0.0127577	standard
2.21389	0.0171185	standard
2.21563	0.0173404	standard
2.22184	0.0166387	standard
2.22849	0.0133649	standard
2.23494	0.0122658	standard
2.24984	0.001296	standard
2.61703	0.0861628	standard
2.62962	0.163638	standard
2.64221	0.0815269	standard
3.81901	0.00767282	standard
3.82535	0.0187987	standard
3.83842	0.114517	standard
3.84006	0.12145	standard
3.84478	0.098984	standard
3.84986	0.176963	standard
3.85489	0.0993438	standard
3.85953	0.120189	standard
3.86138	0.112528	standard
3.87437	0.0187796	standard
3.88071	0.00763782	standard
1.86217	0.0405631	standard
1.9074	0.0528421	standard
2.12158	1.0	standard
2.36775	0.150575	standard
2.49131	0.138166	standard
2.62855	0.081959	standard
2.68819	0.0648931	standard
2.84634	0.038478	standard
3.00836	0.00693712	standard
3.08841	0.00623812	standard
3.26407	0.00347212	standard
3.38031	0.00461013	standard
3.47117	0.00918612	standard
3.53782	0.0133251	standard
3.71047	0.167635	standard
3.85264	0.18316	standard
4.0159	0.129989	standard
4.17479	0.00847812	standard
4.23718	0.00568513	standard
1.85681	0.00780513	standard
1.99031	0.0595564	standard
2.12132	1.0	standard
2.20218	0.185839	standard
2.31127	0.120488	standard
2.42981	0.0179891	standard
2.52384	0.119221	standard
2.63299	0.090809	standard
2.65615	0.0839131	standard
2.76975	0.047172	standard
3.23272	0.00231412	standard
3.26863	0.00266813	standard
3.63016	0.0110891	standard
3.75043	0.168768	standard
3.84887	0.176683	standard
3.86226	0.175824	standard
3.96017	0.13872	standard
4.07501	0.00807613	standard
1.9314	0.00810912	standard
2.03353	0.063221	standard
2.12161	1.0	standard
2.19203	0.160166	standard
2.27633	0.109366	standard
2.36747	0.011699	standard
2.41543	0.00593113	standard
2.54537	0.101951	standard
2.63282	0.0981451	standard
2.64227	0.0954951	standard
2.73249	0.0515341	standard
3.38329	0.00144113	standard
3.40441	0.00178612	standard
3.67857	0.0100921	standard
3.77314	0.14951	standard
3.84783	0.171932	standard
3.8598	0.175795	standard
3.93221	0.139028	standard
4.02473	0.00778413	standard
1.83539	0.00285213	standard
1.85691	0.00320312	standard
1.95758	0.00841512	standard
2.04844	0.0661474	standard
2.122	1.0	standard
2.18101	0.161352	standard
2.26452	0.10578	standard
2.3457	0.0106151	standard
2.38766	0.00521912	standard
2.47107	0.00579313	standard
2.55416	0.106494	standard
2.63539	0.106285	standard
2.7203	0.0539123	standard
3.44816	0.00182213	standard
3.69503	0.00995312	standard
3.78147	0.160984	standard
3.84746	0.177284	standard
3.85811	0.180753	standard
3.92291	0.141389	standard
4.00737	0.00798813	standard
1.80603	0.00210012	standard
1.82983	0.00209313	standard
1.86534	0.00314212	standard
1.88597	0.00348212	standard
1.94528	0.00610812	standard
2.0607	0.070726	standard
2.1221	1.0	standard
2.1788	0.158572	standard
2.25472	0.102456	standard
2.32804	0.0100911	standard
2.36851	0.00554113	standard
2.44062	0.00461512	standard
2.56056	0.106609	standard
2.63476	0.1152	standard
2.71072	0.0570218	standard
3.48476	0.00173812	standard
3.70792	0.00992513	standard
3.78792	0.166889	standard
3.8477	0.18614	standard
3.85669	0.189364	standard
3.91549	0.145772	standard
3.99393	0.008277	standard
1.94538	0.00184712	standard
1.97692	0.00434125	standard
2.00465	0.006815	standard
2.01491	0.00664625	standard
2.04234	0.011794	standard
2.09796	0.0779372	standard
2.12186	1.00002	standard
2.15209	0.148733	standard
2.16249	0.136569	standard
2.18738	0.100522	standard
2.19922	0.0663363	standard
2.21655	0.053525	standard
2.27267	0.00914604	standard
2.3095	0.00675225	standard
2.33618	0.00478438	standard
2.36797	0.00187	standard
2.59317	0.0942674	standard
2.63097	0.149386	standard
2.66877	0.0691932	standard
3.64921	0.000828125	standard
3.76562	0.00699104	standard
3.78779	0.0117821	standard
3.81816	0.165933	standard
3.85012	0.264494	standard
3.88235	0.155735	standard
3.91255	0.0112954	standard
3.93457	0.00668925	standard
2.00807	0.00206512	standard
2.03121	0.00732616	standard
2.04762	0.00955616	standard
2.05591	0.0118781	standard
2.07358	0.017221	standard
2.08008	0.0134414	standard
2.12179	1.0	standard
2.1579	0.157415	standard
2.18011	0.107576	standard
2.1833	0.102943	standard
2.20433	0.0457711	standard
2.21586	0.0116575	standard
2.24231	0.0131252	standard
2.25997	0.0104681	standard
2.26807	0.0089782	standard
2.28417	0.00732913	standard
2.30741	0.00168913	standard
2.60491	0.0940509	standard
2.63012	0.163469	standard
2.65537	0.0764766	standard
3.78172	0.00444837	standard
3.79018	0.00444704	standard
3.80627	0.014482	standard
3.82857	0.166525	standard
3.85047	0.221072	standard
3.87142	0.161949	standard
3.8936	0.0144818	standard
3.90997	0.00437725	standard
3.9182	0.0044485	standard
2.03809	0.00213304	standard
2.05698	0.00996196	standard
2.06836	0.0118565	standard
2.07623	0.0168685	standard
2.08835	0.0204341	standard
2.09593	0.0178387	standard
2.12178	1.0	standard
2.13191	0.127745	standard
2.14998	0.114904	standard
2.16643	0.112001	standard
2.1831	0.0821542	standard
2.19912	0.0413254	standard
2.20793	0.0130489	standard
2.22085	0.00952432	standard
2.22792	0.015345	standard
2.23993	0.0142404	standard
2.24786	0.0108521	standard
2.25913	0.00952884	standard
2.27809	0.00154904	standard
2.61089	0.0914657	standard
2.62981	0.165942	standard
2.64875	0.0793469	standard
3.78711	0.00245404	standard
3.80471	0.00522833	standard
3.81573	0.016384	standard
3.8339	0.155164	standard
3.84998	0.187399	standard
3.86597	0.153439	standard
3.88409	0.0164002	standard
3.89521	0.00518733	standard
3.91267	0.00246212	standard
2.05551	0.00210504	standard
2.0719	0.01165	standard
2.0804	0.0138193	standard
2.08774	0.0191657	standard
2.09719	0.022125	standard
2.10432	0.0229672	standard
2.12177	1.00005	standard
2.13271	0.0969152	standard
2.14657	0.084841	standard
2.15572	0.050923	standard
2.16084	0.0518277	standard
2.16992	0.0814085	standard
2.183	0.0690025	standard
2.19645	0.0384224	standard
2.20349	0.0143076	standard
2.21266	0.0111897	standard
2.21948	0.016391	standard
2.22033	0.0164001	standard
2.22862	0.0163771	standard
2.2361	0.0123818	standard
2.24448	0.011057	standard
2.26093	0.00143704	standard
2.61455	0.0888897	standard
2.62969	0.165307	standard
2.64481	0.0809019	standard
3.81332	0.00639904	standard
3.82146	0.017711	standard
3.83726	0.137513	standard
3.84518	0.106526	standard
3.84992	0.178912	standard
3.85445	0.107746	standard
3.86243	0.135079	standard
3.87826	0.0177292	standard
3.88651	0.00634701	standard
2.06681	0.00202313	standard
2.08165	0.0131009	standard
2.08811	0.0151246	standard
2.09478	0.0200444	standard
2.10101	0.0229556	standard
2.10297	0.0236117	standard
2.12178	1.00001	standard
2.13124	0.0773128	standard
2.13348	0.0844466	standard
2.14347	0.0740921	standard
2.15571	0.0410534	standard
2.16085	0.0398406	standard
2.17316	0.0692911	standard
2.18293	0.0649306	standard
2.19497	0.0361455	standard
2.20075	0.0153446	standard
2.20774	0.0127566	standard
2.21389	0.0171185	standard
2.21563	0.0173404	standard
2.22184	0.0166378	standard
2.22849	0.0133638	standard
2.23494	0.0122637	standard
2.24995	0.00129204	standard
2.61703	0.0861648	standard
2.62962	0.163639	standard
2.64221	0.0815279	standard
3.81901	0.00767214	standard
3.82535	0.0187987	standard
3.83842	0.114534	standard
3.84006	0.121464	standard
3.84478	0.098999	standard
3.84986	0.176972	standard
3.85489	0.0993577	standard
3.85953	0.120203	standard
3.86138	0.112543	standard
3.87437	0.0187796	standard
3.88071	0.00763794	standard
2.07454	0.00194033	standard
2.0883	0.0145326	standard
2.09355	0.0166551	standard
2.09937	0.021076	standard
2.10119	0.0219116	standard
2.1045	0.0250943	standard
2.10662	0.0257515	standard
2.1218	1.00009	standard
2.13031	0.0667644	standard
2.13315	0.0796813	standard
2.14112	0.0700547	standard
2.15181	0.0364989	standard
2.16043	0.0109431	standard
2.16486	0.0348425	standard
2.17315	0.0431037	standard
2.17555	0.065617	standard
2.18342	0.0640497	standard
2.18604	0.0413462	standard
2.19407	0.0351046	standard
2.1991	0.0166101	standard
2.20453	0.0145802	standard
2.21018	0.0177983	standard
2.21226	0.0187155	standard
2.21557	0.0178477	standard
2.2172	0.017509	standard
2.22315	0.0145615	standard
2.22838	0.0133028	standard
2.24222	0.00118712	standard
2.61872	0.0855827	standard
2.62957	0.165096	standard
2.64042	0.0829468	standard
3.82304	0.00918747	standard
3.82811	0.0200819	standard
3.83952	0.104072	standard
3.84192	0.11759	standard
3.84463	0.101624	standard
3.84986	0.177417	standard
3.85511	0.102695	standard
3.85767	0.117618	standard
3.86022	0.102874	standard
3.87151	0.0201001	standard
3.87668	0.00911124	standard
2.0776	0.00190962	standard
2.09098	0.0153966	standard
2.09572	0.0173731	standard
2.1012	0.0217778	standard
2.10317	0.0232279	standard
2.10582	0.026151	standard
2.10805	0.0267615	standard
2.1218	1.00006	standard
2.12999	0.0637469	standard
2.13287	0.0776364	standard
2.14012	0.068056	standard
2.14277	0.0436289	standard
2.15011	0.035801	standard
2.15828	0.0112195	standard
2.16645	0.0338958	standard
2.17388	0.0400958	standard
2.1766	0.0639027	standard
2.1837	0.0632381	standard
2.18655	0.038708	standard
2.19378	0.0344425	standard
2.19841	0.0171747	standard
2.20332	0.0155662	standard
2.20877	0.0185171	standard
2.21081	0.019774	standard
2.21361	0.0187515	standard
2.21538	0.0181332	standard
2.22107	0.0151402	standard
2.2258	0.0139254	standard
2.23914	0.00114308	standard
2.61941	0.0858098	standard
2.62957	0.165848	standard
2.63963	0.0839479	standard
3.82462	0.00995001	standard
3.8293	0.0207808	standard
3.83995	0.100332	standard
3.84274	0.119834	standard
3.8444	0.10864	standard
3.84981	0.178394	standard
3.8553	0.109533	standard
3.85686	0.119931	standard
3.85978	0.0992438	standard
3.87037	0.0207488	standard
3.87511	0.00988503	standard
2.08028	0.00186863	standard
2.09326	0.0160034	standard
2.0976	0.0179273	standard
2.10285	0.0223898	standard
2.10494	0.0246726	standard
2.10707	0.0275004	standard
2.10925	0.028059	standard
2.12179	1.00004	standard
2.12955	0.061091	standard
2.13263	0.0748149	standard
2.13922	0.065815	standard
2.14205	0.0412714	standard
2.14872	0.0350012	standard
2.15648	0.00732984	standard
2.16016	0.00708333	standard
2.16794	0.0332893	standard
2.1746	0.0379862	standard
2.1775	0.0622075	standard
2.184	0.0622544	standard
2.18702	0.0367708	standard
2.19348	0.034284	standard
2.19782	0.0176511	standard
2.20232	0.016499	standard
2.20754	0.0188603	standard
2.20968	0.0207048	standard
2.21181	0.0195578	standard
2.21386	0.0182644	standard
2.21919	0.015508	standard
2.22352	0.0144847	standard
2.23648	0.00110223	standard
2.6201	0.0854978	standard
2.62957	0.166344	standard
2.63904	0.0846049	standard
3.826	0.0107215	standard
3.83028	0.0213778	standard
3.84031	0.0967779	standard
3.84349	0.124996	standard
3.84986	0.178893	standard
3.85608	0.127683	standard
3.85931	0.0972797	standard
3.86934	0.0213919	standard
3.87363	0.0106994	standard
2.08464	0.00177988	standard
2.09703	0.0171071	standard
2.10067	0.0189939	standard
2.10548	0.0234387	standard
2.10891	0.0301299	standard
2.11127	0.029896	standard
2.12179	1.00001	standard
2.12894	0.0571667	standard
2.13215	0.0698477	standard
2.13773	0.0618033	standard
2.14073	0.038315	standard
2.14624	0.0344772	standard
2.15346	0.00608133	standard
2.16319	0.0055671	standard
2.17043	0.0328234	standard
2.17592	0.0351137	standard
2.17904	0.0577745	standard
2.18454	0.0596497	standard
2.18767	0.0345057	standard
2.19308	0.0338492	standard
2.19704	0.0184539	standard
2.20077	0.0181555	standard
2.20563	0.0195131	standard
2.2078	0.0227869	standard
2.20909	0.0220055	standard
2.21121	0.019217	standard
2.21612	0.0164412	standard
2.21975	0.0154709	standard
2.23221	0.00100033	standard
2.6211	0.0856799	standard
2.62947	0.167292	standard
2.63795	0.0854078	standard
3.82836	0.012315	standard
3.83196	0.0224955	standard
3.84107	0.0932255	standard
3.84453	0.150937	standard
3.84986	0.178595	standard
3.85509	0.150908	standard
3.85866	0.0923622	standard
3.86776	0.0224725	standard
3.87136	0.012275	standard
2.09852	0.0174918	standard
2.10196	0.0193948	standard
2.10655	0.0238106	standard
2.10976	0.0315169	standard
2.11207	0.0308863	standard
2.12179	1.0	standard
2.12863	0.0556481	standard
2.13194	0.0659949	standard
2.13704	0.0584227	standard
2.14016	0.037037	standard
2.14525	0.0341062	standard
2.15217	0.00572402	standard
2.16448	0.00513004	standard
2.17142	0.0323246	standard
2.1765	0.0340604	standard
2.17968	0.0554952	standard
2.18474	0.0568765	standard
2.18799	0.0333904	standard
2.19298	0.0336625	standard
2.19665	0.0189056	standard
2.20013	0.018747	standard
2.20481	0.0197349	standard
2.20711	0.0242557	standard
2.21014	0.0194758	standard
2.21493	0.0167817	standard
2.21826	0.0157105	standard
2.62149	0.0854789	standard
2.62947	0.167529	standard
2.63745	0.0854789	standard
3.82925	0.0129901	standard
3.83266	0.0229572	standard
3.84136	0.0916781	standard
3.84477	0.153078	standard
3.84986	0.177992	standard
3.85488	0.153669	standard
3.85826	0.091946	standard
3.86697	0.0229682	standard
3.87037	0.0129679	standard
2.09991	0.0179772	standard
2.10304	0.0197992	standard
2.10753	0.0242442	standard
2.11034	0.0336855	standard
2.11278	0.0316881	standard
2.12179	1.0	standard
2.12844	0.0541545	standard
2.13168	0.063107	standard
2.13644	0.0571759	standard
2.13958	0.036174	standard
2.14425	0.0339074	standard
2.15108	0.00536767	standard
2.16557	0.00472204	standard
2.17241	0.032202	standard
2.17708	0.0331646	standard
2.18032	0.0528111	standard
2.18499	0.0547651	standard
2.18819	0.0328195	standard
2.19288	0.0332455	standard
2.19635	0.0192069	standard
2.19966	0.018982	standard
2.20412	0.0201492	standard
2.20633	0.0250464	standard
2.20915	0.0199285	standard
2.21374	0.0171328	standard
2.21687	0.0160772	standard
2.62189	0.0854799	standard
2.62947	0.167014	standard
2.63705	0.0854799	standard
3.83014	0.0137969	standard
3.83325	0.023432	standard
3.84165	0.0905836	standard
3.84501	0.143965	standard
3.84981	0.17635	standard
3.85461	0.143718	standard
3.85808	0.0896493	standard
3.86637	0.023455	standard
3.86948	0.0137777	standard
2.10229	0.0187724	standard
2.10502	0.020545	standard
2.1092	0.0251628	standard
2.11162	0.0370565	standard
2.11398	0.0334458	standard
2.12178	1.0	standard
2.12794	0.0521703	standard
2.13122	0.0566225	standard
2.13536	0.051513	standard
2.13861	0.0345962	standard
2.14259	0.0336706	standard
2.1492	0.00475349	standard
2.16745	0.00405153	standard
2.17409	0.0320021	standard
2.17805	0.0318691	standard
2.18136	0.0490156	standard
2.18539	0.0495079	standard
2.18871	0.0315346	standard
2.19269	0.0330427	standard
2.19587	0.0198477	standard
2.19867	0.0189831	standard
2.20291	0.0207757	standard
2.20515	0.0286205	standard
2.20749	0.0203262	standard
2.21176	0.017754	standard
2.21449	0.0167636	standard
2.62258	0.0854069	standard
2.62947	0.166781	standard
2.63636	0.0854069	standard
3.83162	0.0152644	standard
3.83433	0.0243632	standard
3.84204	0.0881709	standard
3.84509	0.107867	standard
3.84575	0.111241	standard
3.84981	0.174648	standard
3.85387	0.111273	standard
3.85453	0.107889	standard
3.85758	0.08821	standard
3.86529	0.0243612	standard
3.868	0.0152363	standard
2.10585	0.0198782	standard
2.1081	0.0216372	standard
2.11177	0.026785	standard
2.11374	0.0426067	standard
2.11579	0.0369596	standard
2.12178	1.00001	standard
2.12726	0.0487893	standard
2.13025	0.0481044	standard
2.13105	0.0473357	standard
2.13317	0.043527	standard
2.13414	0.0424778	standard
2.13694	0.0327318	standard
2.14004	0.0313971	standard
2.14633	0.00373604	standard
2.17043	0.00301685	standard
2.17673	0.030092	standard
2.17972	0.0302309	standard
2.18282	0.0411758	standard
2.18338	0.0412164	standard
2.18586	0.04172	standard
2.18642	0.0415091	standard
2.18952	0.0300986	standard
2.19252	0.0315571	standard
2.19518	0.0208337	standard
2.19735	0.0193375	standard
2.2011	0.021373	standard
2.20311	0.0330669	standard
2.20502	0.0213043	standard
2.20879	0.018739	standard
2.21092	0.017845	standard
2.62367	0.0848809	standard
2.62947	0.165516	standard
2.63527	0.0848809	standard
3.83389	0.0179767	standard
3.83601	0.0259419	standard
3.84273	0.0850278	standard
3.84483	0.0851306	standard
3.84704	0.0916587	standard
3.84981	0.152475	standard
3.85258	0.0916867	standard
3.85479	0.0851448	standard
3.85689	0.0850624	standard
3.86361	0.0259389	standard
3.86573	0.0179504	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-Methionine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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