L-leucine

Simulation outputs:

	Parameter	Value
	Field strength	899.75(MHz)
	RMSD of the fit	0.03603
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
	pKa	2.33
	pKa	9.74
	Note 1	None

Sample description:

Compound	Type	Concentration
L- Leucine	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

	10	11	12	18	13	14	15	16	17	19
10	0.943	-12.5	-12.5	6.543	0	0	0	0	0	0
11	0	0.943	-12.5	6.543	0	0	0	0	0	0
12	0	0	0.943	6.543	0	0	0	0	0	0
18	0	0	0	1.692	6.543	6.543	6.543	8.305	7.304	0
13	0	0	0	0	0.954	-12.5	-12.5	0	0	0
14	0	0	0	0	0	0.954	-12.5	0	0	0
15	0	0	0	0	0	0	0.954	0	0	0
16	0	0	0	0	0	0	0	1.73	-15.87	5.262
17	0	0	0	0	0	0	0	0	1.676	10.086
19	0	0	0	0	0	0	0	0	0	3.722

Spectra

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

PPM	Amplitude	Peak Type
0.939527	0.922922	standard
0.946816	0.99994	standard
0.950301	1.00001	standard
0.9576	0.922976	standard
1.63344	0.000705125	standard
1.63969	0.000961125	standard
1.64758	0.001731	standard
1.65621	0.0444542	standard
1.66367	0.0640297	standard
1.66702	0.0537801	standard
1.67151	0.0849912	standard
1.67453	0.0849983	standard
1.67876	0.152424	standard
1.68591	0.1748	standard
1.68852	0.149087	standard
1.69285	0.150226	standard
1.6959	0.0688717	standard
1.70012	0.132719	standard
1.70355	0.0478968	standard
1.7074	0.0636235	standard
1.71723	0.162719	standard
1.72515	0.1033	standard
1.7309	0.106841	standard
1.73243	0.0910879	standard
1.7388	0.0793616	standard
1.74008	0.0740736	standard
1.7426	0.0453624	standard
1.75245	0.0217005	standard
1.76073	0.00128404	standard
1.76873	0.000750125	standard
3.70713	0.0229034	standard
3.71317	0.097006	standard
3.71698	0.111222	standard
3.71919	0.206152	standard
3.72441	0.103204	standard
3.73006	0.183789	standard
0.866885	1.0	standard
1.03023	0.99908	standard
1.30216	0.0342561	standard
1.36103	0.033887	standard
1.46721	0.0531461	standard
1.63084	0.298256	standard
1.76138	0.335467	standard
1.91979	0.0541841	standard
2.02324	0.0309351	standard
2.08276	0.0240811	standard
2.24304	0.00628412	standard
2.39291	0.00206712	standard
2.45361	0.00188012	standard
2.54209	0.00148212	standard
3.33975	0.0100871	standard
3.39797	0.00719513	standard
3.5407	0.0722154	standard
3.60874	0.0680111	standard
3.71143	0.120994	standard
3.81395	0.0608971	standard
3.85988	0.0599213	standard
3.92227	0.0537203	standard
4.13542	0.00538212	standard
0.894151	1.0	standard
1.00297	0.997878	standard
1.32745	0.00980612	standard
1.43651	0.027584	standard
1.47276	0.0301481	standard
1.54492	0.052301	standard
1.65395	0.309141	standard
1.74171	0.340077	standard
1.84768	0.0568713	standard
1.91483	0.0318751	standard
1.9556	0.0242671	standard
2.06391	0.00626613	standard
2.1633	0.00185713	standard
2.20138	0.00166212	standard
2.26476	0.00127313	standard
3.46472	0.00909312	standard
3.49894	0.00674912	standard
3.59889	0.0736471	standard
3.64276	0.0698054	standard
3.71138	0.131798	standard
3.7841	0.0681452	standard
3.80929	0.0682533	standard
3.85321	0.0598451	standard
3.99418	0.00603713	standard
0.907824	1.0	standard
0.989278	0.997242	standard
1.31793	0.00442512	standard
1.35413	0.00529812	standard
1.42297	0.00758613	standard
1.50202	0.0289691	standard
1.52791	0.0313081	standard
1.58291	0.053568	standard
1.66471	0.317172	standard
1.73155	0.358053	standard
1.81168	0.0612562	standard
1.86048	0.0337871	standard
1.89197	0.0254	standard
1.97474	0.00657512	standard
2.04606	0.00190512	standard
2.12451	0.00123712	standard
3.52879	0.00961025	standard
3.62893	0.077511	standard
3.66114	0.0733851	standard
3.71146	0.147912	standard
3.77091	0.0782436	standard
3.78455	0.078361	standard
3.81959	0.0658513	standard
3.92445	0.00670913	standard
0.912467	1.0	standard
0.984651	0.996992	standard
1.39182	0.00502413	standard
1.4555	0.00742912	standard
1.52374	0.0303061	standard
1.54626	0.0324483	standard
1.59539	0.054406	standard
1.66803	0.32062	standard
1.72813	0.370863	standard
1.79983	0.063802	standard
1.84243	0.0355623	standard
1.87085	0.026293	standard
1.94509	0.00678313	standard
2.00658	0.00196813	standard
2.0777	0.00124513	standard
3.55027	0.010046	standard
3.63903	0.0800411	standard
3.66759	0.0760831	standard
3.71164	0.157941	standard
3.76711	0.084734	standard
3.7761	0.084945	standard
3.80843	0.0691111	standard
3.90134	0.00705325	standard
0.916387	1.0	standard
0.980605	0.996874	standard
1.42133	0.00517	standard
1.48179	0.00770113	standard
1.54011	0.0316701	standard
1.56089	0.033758	standard
1.60537	0.0555914	standard
1.67059	0.324221	standard
1.72533	0.386068	standard
1.75147	0.149183	standard
1.79029	0.066647	standard
1.828	0.037562	standard
1.85393	0.0274091	standard
1.92123	0.007006	standard
1.97454	0.00208013	standard
2.0406	0.00126113	standard
3.56777	0.0106131	standard
3.64715	0.0824894	standard
3.67275	0.0792471	standard
3.71184	0.169469	standard
3.76471	0.092467	standard
3.76912	0.0926634	standard
3.79955	0.0734036	standard
3.88279	0.00745612	standard
0.927205	0.97287	standard
0.937306	1.0	standard
0.959792	0.999038	standard
0.96994	0.971998	standard
1.48208	0.00112412	standard
1.51343	0.00151212	standard
1.55171	0.00756738	standard
1.58018	0.00821213	standard
1.60978	0.046165	standard
1.62736	0.0483144	standard
1.66221	0.0871842	standard
1.68335	0.315844	standard
1.6951	0.253237	standard
1.71163	0.407596	standard
1.72637	0.18584	standard
1.7436	0.0782791	standard
1.75556	0.0606693	standard
1.76782	0.0611659	standard
1.81054	0.007344	standard
1.82094	0.00768204	standard
1.83949	0.00574804	standard
1.87923	0.00129712	standard
1.91037	0.000949125	standard
3.64681	0.0146484	standard
3.684	0.100019	standard
3.69733	0.101222	standard
3.71494	0.23851	standard
3.74496	0.16157	standard
3.76017	0.101337	standard
3.80019	0.0101531	standard
0.932356	0.938843	standard
0.943062	1.0	standard
0.954045	0.999603	standard
0.96478	0.938592	standard
1.54507	0.000899125	standard
1.56748	0.00128412	standard
1.59182	0.00829005	standard
1.6138	0.0108334	standard
1.63473	0.0532307	standard
1.64975	0.0599141	standard
1.6581	0.0556642	standard
1.67166	0.0878389	standard
1.68039	0.191914	standard
1.69016	0.297286	standard
1.70173	0.333711	standard
1.71258	0.285923	standard
1.73016	0.062247	standard
1.73467	0.065205	standard
1.74582	0.0863368	standard
1.75513	0.0471083	standard
1.76367	0.0344389	standard
1.78899	0.00888035	standard
1.79933	0.011367	standard
1.82715	0.00128412	standard
1.84848	0.000885125	standard
3.67389	0.0173335	standard
3.69634	0.102195	standard
3.70641	0.108399	standard
3.7162	0.235784	standard
3.73528	0.117772	standard
3.73998	0.123597	standard
3.74718	0.114794	standard
3.77419	0.0092338	standard
0.93502	0.86817	standard
0.945935	1.0	standard
0.951177	0.999357	standard
0.962112	0.868654	standard
1.61006	0.00579938	standard
1.61698	0.00326412	standard
1.62306	0.00368504	standard
1.63577	0.02833	standard
1.6461	0.0504572	standard
1.65775	0.0524316	standard
1.66922	0.0778931	standard
1.6815	0.153502	standard
1.69376	0.275497	standard
1.69671	0.253632	standard
1.70274	0.180682	standard
1.71207	0.240035	standard
1.72889	0.0623129	standard
1.73953	0.108075	standard
1.7512	0.0532683	standard
1.77511	0.0102232	standard
1.7804	0.0157585	standard
1.80216	0.00120913	standard
1.81793	0.000798125	standard
3.68735	0.0192241	standard
3.70263	0.0952348	standard
3.71162	0.109272	standard
3.71705	0.224806	standard
3.73015	0.0988232	standard
3.73786	0.120058	standard
3.74056	0.124331	standard
3.76309	0.00645135	standard
0.936636	0.678636	standard
0.948532	1.0	standard
0.960494	0.679153	standard
1.61927	0.0030278	standard
1.6269	0.00203612	standard
1.64254	0.0237999	standard
1.65262	0.0371557	standard
1.66041	0.0398212	standard
1.66329	0.0393697	standard
1.67271	0.0753011	standard
1.68249	0.120221	standard
1.69424	0.202175	standard
1.70528	0.152332	standard
1.71405	0.1374	standard
1.7263	0.0529246	standard
1.73613	0.0929017	standard
1.74732	0.0638423	standard
1.76957	0.016424	standard
1.78669	0.000972125	standard
1.79958	0.000620125	standard
3.69517	0.0172144	standard
3.70633	0.0720065	standard
3.71759	0.187104	standard
3.72762	0.0758313	standard
3.73638	0.116006	standard
3.75813	0.00327133	standard
0.937718	0.514808	standard
0.948557	1.00074	standard
0.95941	0.515042	standard
1.62437	0.001449	standard
1.63277	0.00158812	standard
1.6473	0.0183857	standard
1.65688	0.0276746	standard
1.66284	0.0313434	standard
1.66671	0.0324678	standard
1.67305	0.0564875	standard
1.67613	0.0568138	standard
1.68321	0.0851108	standard
1.69247	0.141348	standard
1.69932	0.0749596	standard
1.70278	0.123986	standard
1.71489	0.126099	standard
1.72519	0.0527115	standard
1.73359	0.0709888	standard
1.74445	0.0582442	standard
1.76258	0.0156569	standard
1.77627	0.000778125	standard
1.78768	0.000474125	standard
3.70012	0.0140634	standard
3.70891	0.0527103	standard
3.71778	0.1515	standard
3.72622	0.0562251	standard
3.73394	0.0963858	standard
0.938493	0.643898	standard
0.948557	1.00014	standard
0.958634	0.643676	standard
1.62776	0.00176117	standard
1.63979	0.00120312	standard
1.65096	0.0242716	standard
1.65977	0.0361629	standard
1.66476	0.0368631	standard
1.66888	0.0464714	standard
1.67412	0.0703067	standard
1.67762	0.0783844	standard
1.68391	0.105902	standard
1.69082	0.11748	standard
1.69268	0.122446	standard
1.70158	0.139771	standard
1.71152	0.0544675	standard
1.71585	0.140544	standard
1.72489	0.0661281	standard
1.73225	0.0864723	standard
1.74224	0.0721354	standard
1.75801	0.0229556	standard
1.76933	0.00105925	standard
1.77925	0.000612125	standard
3.70348	0.0177384	standard
3.71069	0.0640203	standard
3.7183	0.184737	standard
3.72532	0.0685032	standard
3.73227	0.123924	standard
0.938803	0.773397	standard
0.947741	1.00016	standard
0.949374	0.999519	standard
0.958324	0.772344	standard
1.62886	0.00177767	standard
1.64217	0.00146013	standard
1.65254	0.0317804	standard
1.66096	0.0473757	standard
1.66549	0.0429294	standard
1.6697	0.0607153	standard
1.67461	0.0764096	standard
1.67811	0.101882	standard
1.68435	0.131496	standard
1.69	0.12772	standard
1.69283	0.136878	standard
1.70155	0.156149	standard
1.71027	0.0588141	standard
1.71622	0.160553	standard
1.72488	0.0794631	standard
1.72873	0.0558092	standard
1.73184	0.0983408	standard
1.74119	0.0770626	standard
1.75633	0.0253021	standard
1.7667	0.001223	standard
1.77587	0.000704125	standard
3.70466	0.0212276	standard
3.71148	0.0780458	standard
3.71869	0.21115	standard
3.72502	0.0833106	standard
3.73162	0.151302	standard
0.939075	0.849123	standard
0.947339	1.00009	standard
0.949778	1.00025	standard
0.958052	0.84927	standard
1.62987	0.00162538	standard
1.64435	0.00163625	standard
1.65392	0.0377981	standard
1.66197	0.0559598	standard
1.66597	0.0473609	standard
1.67043	0.0718398	standard
1.67437	0.0779594	standard
1.67842	0.122311	standard
1.68478	0.148165	standard
1.68943	0.135852	standard
1.69283	0.1434	standard
1.69774	0.0750023	standard
1.70103	0.141303	standard
1.70913	0.0628553	standard
1.71655	0.175589	standard
1.72489	0.0894758	standard
1.72778	0.0624538	standard
1.73142	0.10384	standard
1.74026	0.0795255	standard
1.75487	0.0247796	standard
1.76447	0.00128538	standard
1.7732	0.000741125	standard
3.70565	0.0228399	standard
3.71207	0.0864721	standard
3.71894	0.21321	standard
3.72482	0.0923719	standard
3.73098	0.168029	standard
0.939528	0.923246	standard
0.946815	1.00007	standard
0.950302	0.999123	standard
0.957599	0.92218	standard
1.63364	0.000707125	standard
1.63979	0.000966125	standard
1.64776	0.00175204	standard
1.6563	0.044452	standard
1.66366	0.0638227	standard
1.66712	0.0537791	standard
1.67151	0.0850475	standard
1.67453	0.0849645	standard
1.67876	0.15243	standard
1.68591	0.174793	standard
1.68852	0.149035	standard
1.69285	0.150164	standard
1.6959	0.0688158	standard
1.70012	0.13265	standard
1.70355	0.0478455	standard
1.7074	0.0635971	standard
1.71723	0.162629	standard
1.72515	0.103262	standard
1.7309	0.106803	standard
1.73243	0.0910488	standard
1.7388	0.079339	standard
1.74008	0.0740533	standard
1.7426	0.0453535	standard
1.75245	0.0216865	standard
1.7607	0.00128325	standard
1.76863	0.000750125	standard
3.70714	0.0228892	standard
3.71317	0.0969779	standard
3.71698	0.111179	standard
3.71919	0.206094	standard
3.72441	0.103171	standard
3.73006	0.183739	standard
0.939718	0.942201	standard
0.946612	1.00016	standard
0.950505	0.999148	standard
0.957408	0.941093	standard
1.63562	0.000709125	standard
1.64163	0.000967	standard
1.64911	0.00175625	standard
1.6573	0.0461342	standard
1.66437	0.0654972	standard
1.66752	0.0554392	standard
1.67194	0.0892505	standard
1.67463	0.0880968	standard
1.67894	0.164386	standard
1.68621	0.197328	standard
1.68814	0.155844	standard
1.69284	0.152922	standard
1.69976	0.130953	standard
1.7044	0.0427688	standard
1.70665	0.0649409	standard
1.71082	0.0185905	standard
1.71383	0.0335912	standard
1.71759	0.151339	standard
1.72538	0.118809	standard
1.7307	0.108312	standard
1.73216	0.0930096	standard
1.73816	0.0789878	standard
1.73966	0.0728652	standard
1.74238	0.0454795	standard
1.75145	0.0203701	standard
1.75911	0.00128125	standard
1.76685	0.000748125	standard
3.70773	0.0219243	standard
3.71357	0.100657	standard
3.71673	0.108129	standard
3.71926	0.203176	standard
3.72421	0.10731	standard
3.72957	0.18548	standard
0.93989	0.954782	standard
0.946434	0.999808	standard
0.950684	1.00008	standard
0.957236	0.955049	standard
1.63761	0.000706125	standard
1.64326	0.000963125	standard
1.65044	0.00175804	standard
1.65819	0.0476671	standard
1.66496	0.0662553	standard
1.66802	0.0565105	standard
1.67239	0.0900242	standard
1.67484	0.0906243	standard
1.67914	0.164615	standard
1.68639	0.212491	standard
1.69283	0.15488	standard
1.69941	0.130533	standard
1.70589	0.0702247	standard
1.7126	0.029512	standard
1.7179	0.13973	standard
1.72547	0.135462	standard
1.73047	0.106789	standard
1.73214	0.0908602	standard
1.73764	0.0797797	standard
1.73918	0.073169	standard
1.74212	0.0463367	standard
1.75064	0.0187429	standard
1.76516	0.000736125	standard
3.70812	0.0203694	standard
3.71398	0.104589	standard
3.71655	0.107853	standard
3.71935	0.202004	standard
3.72113	0.125283	standard
3.724	0.111016	standard
3.72922	0.186844	standard
0.940187	0.971033	standard
0.946131	1.0	standard
0.950988	0.999748	standard
0.956939	0.970757	standard
1.64108	0.000699125	standard
1.64614	0.000956125	standard
1.65273	0.00177	standard
1.65978	0.050083	standard
1.66594	0.0680596	standard
1.6687	0.058769	standard
1.67288	0.0853409	standard
1.67489	0.096242	standard
1.67915	0.140469	standard
1.68646	0.229777	standard
1.69275	0.150808	standard
1.69878	0.12628	standard
1.70486	0.0695894	standard
1.71084	0.0255895	standard
1.71873	0.118824	standard
1.72539	0.156408	standard
1.73027	0.10792	standard
1.73174	0.093026	standard
1.73682	0.0806919	standard
1.73842	0.0728055	standard
1.74156	0.0493471	standard
1.74943	0.0150718	standard
1.76258	0.000702125	standard
3.70872	0.0166079	standard
3.7147	0.111842	standard
3.71648	0.112446	standard
3.71954	0.199556	standard
3.72195	0.121749	standard
3.72377	0.119009	standard
3.72851	0.185077	standard
0.940644	0.987456	standard
0.945669	1.00186	standard
0.951449	1.00125	standard
0.956481	0.986818	standard
1.64634	0.000679125	standard
1.6506	0.000932125	standard
1.65614	0.00174623	standard
1.66217	0.054141	standard
1.66763	0.0731078	standard
1.66977	0.061525	standard
1.67363	0.088288	standard
1.67524	0.0891968	standard
1.67895	0.128264	standard
1.68251	0.0772776	standard
1.68589	0.154823	standard
1.6876	0.184531	standard
1.69271	0.143767	standard
1.69784	0.121686	standard
1.70293	0.0621022	standard
1.70797	0.0240678	standard
1.71315	0.00811157	standard
1.71525	0.0102775	standard
1.71771	0.0359589	standard
1.72008	0.108465	standard
1.72542	0.139098	standard
1.72996	0.109376	standard
1.73129	0.094275	standard
1.7356	0.0827515	standard
1.73718	0.0746866	standard
1.7404	0.0569995	standard
1.74786	0.00917807	standard
1.75024	0.00317102	standard
3.70931	0.00991279	standard
3.71595	0.135345	standard
3.71648	0.135555	standard
3.71983	0.200051	standard
3.72267	0.142393	standard
3.72322	0.142274	standard
3.72746	0.188047	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-leucine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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