L-phenylalanine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02086
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
	pKa	2.20
	pKa	9.31
	Note 1	None

Sample description:

Compound	Type	Concentration
L-Phenylalanine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	13	16	17	18	19	20
14	7.412	0	7.55	7.853	0	0	0	0
15	0	7.412	7.732	0	7.631	0	0	0
13	0	0	7.363	0	0	0	0	0
16	0	0	0	7.313	0	0	0	0
17	0	0	0	0	7.313	0	0	0
18	0	0	0	0	0	3.113	-15.0	7.8
19	0	0	0	0	0	0	3.27	5.0
20	0	0	0	0	0	0	0	3.975

Spectra

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

PPM	Amplitude	Peak Type
3.08876	0.203139	standard
3.10433	0.207908	standard
3.11871	0.296988	standard
3.13427	0.294165	standard
3.25144	0.300779	standard
3.26142	0.303771	standard
3.28139	0.211269	standard
3.29137	0.207413	standard
3.96232	0.259112	standard
3.9724	0.290791	standard
3.97777	0.29078	standard
3.98785	0.259112	standard
7.30488	0.75055	standard
7.31991	1.00018	standard
7.34577	0.150596	standard
7.36065	0.330852	standard
7.37538	0.423745	standard
7.39903	0.716257	standard
7.41408	0.791075	standard
7.42907	0.279346	standard
3.07231	0.116829	standard
3.13734	0.131839	standard
3.26222	0.300753	standard
3.50816	0.0129861	standard
3.8333	0.0998665	standard
3.96462	0.0832291	standard
4.01709	0.0746492	standard
4.14935	0.04837	standard
7.36466	1.0	standard
2.85254	0.0153161	standard
2.97801	0.0185383	standard
3.10183	0.146547	standard
3.16878	0.169892	standard
3.22831	0.248681	standard
3.25251	0.239234	standard
3.41671	0.0213261	standard
3.50449	0.0149173	standard
3.87636	0.114819	standard
3.96521	0.10825	standard
3.99909	0.101819	standard
4.08825	0.070805	standard
7.36914	1.0	standard
2.92604	0.0278725	standard
3.02041	0.03191	standard
3.11321	0.179516	standard
3.19022	0.2585	standard
3.2057	0.29029	standard
3.25104	0.239017	standard
3.37307	0.0344004	standard
3.43834	0.0277072	standard
3.89955	0.137845	standard
3.96571	0.136915	standard
3.99237	0.130812	standard
4.05869	0.096439	standard
7.24917	0.0887682	standard
7.34675	0.759088	standard
7.3742	1.0	standard
2.94978	0.03526	standard
3.03398	0.0398931	standard
3.11623	0.195517	standard
3.197	0.399546	standard
3.25036	0.249045	standard
3.35895	0.04221	standard
3.41686	0.035448	standard
3.90747	0.14948	standard
3.96607	0.151204	standard
3.99028	0.145273	standard
4.0491	0.109362	standard
7.25731	0.10669	standard
7.34351	0.748591	standard
7.37598	1.0	standard
2.96852	0.0435432	standard
3.04442	0.048642	standard
3.11828	0.211394	standard
3.19594	0.446703	standard
3.25016	0.261233	standard
3.34808	0.0507759	standard
3.39995	0.0441129	standard
3.91391	0.161671	standard
3.96646	0.165553	standard
3.98874	0.159762	standard
4.04138	0.122601	standard
7.26329	0.128954	standard
7.34165	0.748037	standard
7.37754	1.0	standard
3.04732	0.105774	standard
3.08591	0.114361	standard
3.12229	0.256221	standard
3.16085	0.280019	standard
3.22816	0.26536	standard
3.25346	0.284295	standard
3.30312	0.113966	standard
3.32843	0.110817	standard
3.94381	0.206808	standard
3.9694	0.223067	standard
3.98193	0.218594	standard
4.00764	0.182867	standard
7.2908	0.346171	standard
7.32549	0.678973	standard
7.35157	0.257025	standard
7.36312	0.247502	standard
7.38705	1.00001	standard
7.42134	0.362696	standard
7.45098	0.0960591	standard
7.45882	0.081908	standard
3.07101	0.180333	standard
3.0969	0.191508	standard
3.12099	0.332177	standard
3.14687	0.348799	standard
3.24045	0.341344	standard
3.25714	0.35647	standard
3.29042	0.192932	standard
3.30712	0.188727	standard
3.954	0.282533	standard
3.97098	0.310139	standard
3.97967	0.304358	standard
3.99656	0.262568	standard
7.29901	0.630348	standard
7.32308	1.00004	standard
7.35715	0.299861	standard
7.38055	0.608953	standard
7.39289	0.930399	standard
7.41687	0.66123	standard
7.4402	0.184962	standard
3.08222	0.19126	standard
3.10166	0.199077	standard
3.1197	0.305935	standard
3.13913	0.313091	standard
3.24718	0.314653	standard
3.25963	0.319312	standard
3.28467	0.202679	standard
3.29711	0.197605	standard
3.95925	0.265757	standard
3.97183	0.293639	standard
3.97853	0.289687	standard
3.99111	0.257848	standard
7.30273	0.695632	standard
7.32121	1.00003	standard
7.34114	0.149628	standard
7.35946	0.302055	standard
7.37753	0.481442	standard
7.3965	0.783446	standard
7.41504	0.729346	standard
7.43345	0.236613	standard
3.08876	0.203345	standard
3.10433	0.208116	standard
3.11871	0.297256	standard
3.13427	0.294432	standard
3.25144	0.301048	standard
3.26142	0.304041	standard
3.28139	0.211479	standard
3.29137	0.207622	standard
3.96232	0.259353	standard
3.9724	0.291044	standard
3.97777	0.291033	standard
3.98785	0.259353	standard
7.30488	0.75128	standard
7.3199	1.00028	standard
7.34577	0.150751	standard
7.36065	0.331178	standard
7.37536	0.425964	standard
7.39903	0.716825	standard
7.41408	0.791822	standard
7.42908	0.281646	standard
3.09303	0.208831	standard
3.10602	0.213739	standard
3.11801	0.287508	standard
3.131	0.284185	standard
3.25432	0.290978	standard
3.26261	0.293648	standard
3.2793	0.217034	standard
3.2876	0.213665	standard
3.9645	0.257238	standard
3.97288	0.289444	standard
3.97728	0.289269	standard
3.98577	0.256914	standard
7.30631	0.786154	standard
7.31891	1.00033	standard
7.34884	0.158299	standard
7.36133	0.353282	standard
7.37368	0.389281	standard
7.40093	0.669856	standard
7.41357	0.830397	standard
7.42612	0.309703	standard
3.096	0.212019	standard
3.10711	0.216909	standard
3.11742	0.2796	standard
3.12852	0.276045	standard
3.25649	0.282781	standard
3.26361	0.285303	standard
3.27791	0.220204	standard
3.28503	0.217101	standard
3.96598	0.254708	standard
3.97317	0.285817	standard
3.977	0.285813	standard
3.98419	0.254708	standard
7.30728	0.807479	standard
7.31816	1.0	standard
7.35094	0.163529	standard
7.36173	0.373738	standard
7.3724	0.364892	standard
7.40237	0.638433	standard
7.41324	0.849051	standard
7.42406	0.331284	standard
3.09719	0.211945	standard
3.1075	0.216854	standard
3.11712	0.274847	standard
3.12753	0.271143	standard
3.25729	0.277648	standard
3.264	0.280069	standard
3.27732	0.220099	standard
3.28394	0.217158	standard
3.96657	0.252196	standard
3.97326	0.281993	standard
3.97691	0.28199	standard
3.98359	0.252196	standard
7.30768	0.814989	standard
7.31785	1.00008	standard
7.3518	0.16655	standard
7.36186	0.38135	standard
7.37188	0.358793	standard
7.40297	0.623263	standard
7.41311	0.849401	standard
7.42322	0.337021	standard
3.09818	0.213742	standard
3.1079	0.218685	standard
3.11692	0.273239	standard
3.12664	0.269448	standard
3.25808	0.276205	standard
3.2643	0.278553	standard
3.27682	0.22191	standard
3.28305	0.219055	standard
3.96707	0.252271	standard
3.97336	0.283091	standard
3.97671	0.283089	standard
3.983	0.252271	standard
7.30802	0.825602	standard
7.31756	1.0	standard
7.35249	0.170297	standard
7.36198	0.390611	standard
7.37139	0.350589	standard
7.40347	0.609558	standard
7.41304	0.856481	standard
7.42253	0.347159	standard
3.09987	0.216813	standard
3.10859	0.221931	standard
3.11653	0.270622	standard
3.12525	0.266557	standard
3.25937	0.273446	standard
3.2649	0.275726	standard
3.27603	0.225125	standard
3.28156	0.222394	standard
3.96796	0.252538	standard
3.97355	0.283597	standard
3.97652	0.283595	standard
3.98211	0.252538	standard
7.30859	0.848727	standard
7.31709	1.00028	standard
7.35375	0.180682	standard
7.36212	0.407771	standard
7.37052	0.338638	standard
7.40439	0.594495	standard
7.41289	0.871081	standard
7.42133	0.360066	standard
3.10056	0.217934	standard
3.10879	0.222888	standard
3.11643	0.269203	standard
3.12456	0.265243	standard
3.25986	0.271982	standard
3.2651	0.27423	standard
3.27563	0.225915	standard
3.28097	0.223205	standard
3.96835	0.252414	standard
3.97365	0.284094	standard
3.97642	0.28383	standard
3.98181	0.251912	standard
7.30883	0.854056	standard
7.31689	1.00022	standard
7.35425	0.183095	standard
7.36221	0.413585	standard
7.3702	0.333394	standard
7.40476	0.59173	standard
7.41281	0.87423	standard
7.42083	0.365132	standard
3.10126	0.219677	standard
3.10899	0.224639	standard
3.11623	0.268599	standard
3.12406	0.264525	standard
3.26036	0.271146	standard
3.2654	0.273425	standard
3.27533	0.227738	standard
3.28037	0.225043	standard
3.96865	0.2526	standard
3.97374	0.283655	standard
3.97642	0.283939	standard
3.98142	0.253136	standard
7.30904	0.862913	standard
7.31672	1.00147	standard
7.35469	0.18589	standard
7.3623	0.419574	standard
7.36985	0.329259	standard
7.40512	0.580573	standard
7.41277	0.880227	standard
7.4204	0.370697	standard
3.10235	0.221487	standard
3.10939	0.226518	standard
3.11593	0.266506	standard
3.12307	0.262285	standard
3.26125	0.269113	standard
3.26579	0.271347	standard
3.27484	0.229726	standard
3.27938	0.227117	standard
3.96924	0.2527	standard
3.97384	0.284668	standard
3.97623	0.284667	standard
3.98082	0.2527	standard
7.3094	0.874145	standard
7.31641	1.00109	standard
7.35549	0.190121	standard
7.3624	0.426865	standard
7.36926	0.32061	standard
7.40573	0.566622	standard
7.41268	0.882161	standard
7.41963	0.381593	standard
3.10403	0.22621	standard
3.10998	0.231252	standard
3.11553	0.265404	standard
3.12158	0.261037	standard
3.26254	0.267878	standard
3.26639	0.270085	standard
3.27404	0.234511	standard
3.27789	0.231984	standard
3.97014	0.254535	standard
3.97403	0.287189	standard
3.97604	0.287189	standard
3.97993	0.254535	standard
7.30998	0.893939	standard
7.31591	1.00169	standard
7.35665	0.199112	standard
7.36251	0.441186	standard
7.36834	0.310756	standard
7.40669	0.548902	standard
7.4126	0.893249	standard
7.41846	0.39475	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-phenylalanine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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