L-Phenylalanine

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01863
	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
	Note 1	Copied from spin matrix of bmse000900
	Note 2	Oscar Li

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

	13	14	15	16	17	18	19	20
13	7.363	7.312	7.312	0	0	0	0	0
14	0	7.413	1.498	7.609	0	0	0	0
15	0	0	7.413	0	7.609	0	0	0
16	0	0	0	7.315	1.5	0	0	0
17	0	0	0	0	7.315	0	0	0
18	0	0	0	0	0	3.117	-14.379	8.102
19	0	0	0	0	0	0	3.27	4.932
20	0	0	0	0	0	0	0	3.978

Spectra

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

PPM	Amplitude	Peak Type
3.09779	0.230461	standard
3.11128	0.238188	standard
3.12168	0.317439	standard
3.13517	0.312111	standard
3.25442	0.320505	standard
3.26261	0.323983	standard
3.27831	0.240843	standard
3.28651	0.236464	standard
3.96727	0.283406	standard
3.97553	0.311406	standard
3.98068	0.311399	standard
3.98894	0.283406	standard
7.30843	0.786553	standard
7.32068	1.00027	standard
7.34993	0.17952	standard
7.36205	0.402155	standard
7.37381	0.423592	standard
7.40216	0.635915	standard
7.41427	0.793308	standard
7.42632	0.300894	standard
2.71388	0.00757513	standard
3.07108	0.115907	standard
3.13904	0.131785	standard
3.26529	0.308131	standard
3.49368	0.0144971	standard
3.83416	0.101001	standard
3.96571	0.0827981	standard
4.02359	0.073249	standard
4.15585	0.0484651	standard
7.36439	1.0	standard
2.86315	0.0159381	standard
2.99289	0.0197631	standard
3.10203	0.144884	standard
3.17025	0.16809	standard
3.23328	0.257525	standard
3.25286	0.249658	standard
3.40779	0.0231292	standard
3.49547	0.0148011	standard
3.87775	0.114985	standard
3.96631	0.106206	standard
4.00469	0.0987146	standard
4.0935	0.070319	standard
7.3669	1.0	standard
2.93473	0.029687	standard
3.03242	0.03463	standard
3.11411	0.18445	standard
3.19055	0.256334	standard
3.2101	0.29629	standard
3.25223	0.251425	standard
3.36666	0.038022	standard
3.43184	0.028552	standard
3.90124	0.142978	standard
3.96708	0.139472	standard
3.99736	0.13182	standard
4.06334	0.0996881	standard
7.2586	0.0942961	standard
7.37287	1.0	standard
2.95792	0.038143	standard
3.04504	0.0438471	standard
3.11732	0.204459	standard
3.20031	0.399005	standard
3.25151	0.26518	standard
3.35345	0.0470782	standard
3.41106	0.0373294	standard
3.90936	0.157875	standard
3.96755	0.156583	standard
3.99525	0.148861	standard
4.05355	0.115147	standard
7.26599	0.117082	standard
7.34746	0.830463	standard
7.37556	1.0	standard
7.53533	0.0247751	standard
2.97606	0.0471201	standard
3.05475	0.0534842	standard
3.11967	0.222314	standard
3.19876	0.487711	standard
3.25113	0.278897	standard
3.34309	0.0565412	standard
3.39476	0.0467151	standard
3.9159	0.171544	standard
3.96797	0.172326	standard
3.99349	0.164621	standard
4.04563	0.129608	standard
7.27305	0.141998	standard
7.34531	0.827818	standard
7.37811	1.0	standard
7.52194	0.0291501	standard
3.05297	0.117359	standard
3.09308	0.129019	standard
3.12486	0.281389	standard
3.16482	0.308693	standard
3.22896	0.291531	standard
3.25395	0.313855	standard
3.30084	0.128731	standard
3.32584	0.123069	standard
3.94619	0.228589	standard
3.9715	0.24205	standard
3.98598	0.235374	standard
4.0112	0.200792	standard
7.29421	0.380607	standard
7.3305	0.774068	standard
7.35518	0.29685	standard
7.36263	0.285282	standard
7.38793	1.00001	standard
7.42131	0.37551	standard
7.44955	0.113913	standard
3.07617	0.1814	standard
3.10307	0.193304	standard
3.12416	0.333385	standard
3.15093	0.35049	standard
3.24095	0.345495	standard
3.25743	0.355239	standard
3.28884	0.196112	standard
3.30533	0.188732	standard
3.95669	0.282717	standard
3.97331	0.303196	standard
3.98329	0.294789	standard
4.00003	0.265466	standard
7.30151	0.635885	standard
7.32536	1.00004	standard
7.35928	0.312849	standard
7.38072	0.608717	standard
7.39429	0.811643	standard
7.41722	0.585713	standard
7.43849	0.183627	standard
3.08718	0.20463	standard
3.10742	0.213385	standard
3.12317	0.325885	standard
3.1433	0.326166	standard
3.24748	0.331568	standard
3.25982	0.336254	standard
3.28338	0.215593	standard
3.29572	0.209576	standard
3.96193	0.277487	standard
3.97437	0.304481	standard
3.98204	0.301942	standard
3.99448	0.274528	standard
7.30495	0.709275	standard
7.32307	1.00016	standard
7.34266	0.167712	standard
7.36076	0.331302	standard
7.3776	0.500073	standard
7.39782	0.71069	standard
7.41565	0.672752	standard
7.43288	0.227257	standard
3.09362	0.220124	standard
3.10979	0.227349	standard
3.12237	0.320425	standard
3.13854	0.316706	standard
3.25154	0.324619	standard
3.26142	0.328446	standard
3.2803	0.230154	standard
3.29017	0.225251	standard
3.9651	0.279997	standard
3.97505	0.308117	standard
3.98116	0.30748	standard
3.99112	0.279974	standard
7.30706	0.755542	standard
7.32169	1.00023	standard
7.34707	0.170568	standard
7.36154	0.364342	standard
7.37546	0.452473	standard
7.40034	0.665027	standard
7.41477	0.743851	standard
7.42899	0.267055	standard
3.09779	0.230439	standard
3.11128	0.238169	standard
3.12168	0.31743	standard
3.13517	0.3121	standard
3.25442	0.320497	standard
3.26261	0.323976	standard
3.27831	0.240824	standard
3.28651	0.236444	standard
3.96727	0.283394	standard
3.97553	0.311403	standard
3.98068	0.311396	standard
3.98894	0.283393	standard
7.30843	0.78652	standard
7.32068	1.00027	standard
7.34993	0.179499	standard
7.36205	0.402148	standard
7.37381	0.423603	standard
7.40216	0.635947	standard
7.41427	0.792964	standard
7.42632	0.300922	standard
3.10066	0.237863	standard
3.11227	0.245594	standard
3.12128	0.31449	standard
3.13279	0.308815	standard
3.2564	0.317398	standard
3.26341	0.320654	standard
3.27692	0.248192	standard
3.28403	0.244137	standard
3.96876	0.2854	standard
3.97593	0.314283	standard
3.98029	0.314533	standard
3.98736	0.285835	standard
7.30939	0.815114	standard
7.31994	1.0	standard
7.35198	0.189296	standard
7.36236	0.431798	standard
7.37255	0.404757	standard
7.40354	0.62359	standard
7.41394	0.826802	standard
7.42436	0.328587	standard
3.10185	0.24046	standard
3.11267	0.248367	standard
3.12099	0.312646	standard
3.1318	0.306677	standard
3.25729	0.315449	standard
3.2638	0.318684	standard
3.27643	0.251194	standard
3.28294	0.247253	standard
3.96945	0.286271	standard
3.97602	0.314983	standard
3.9801	0.314705	standard
3.98677	0.285799	standard
7.30978	0.821828	standard
7.31966	1.00006	standard
7.3528	0.194375	standard
7.36247	0.44301	standard
7.37203	0.39856	standard
7.40409	0.613824	standard
7.41382	0.842266	standard
7.42358	0.340045	standard
3.10284	0.242396	standard
3.11296	0.2501	standard
3.12089	0.310471	standard
3.131	0.304519	standard
3.25798	0.313302	standard
3.2641	0.316416	standard
3.27593	0.252781	standard
3.28215	0.248961	standard
3.96995	0.286116	standard
3.97612	0.314057	standard
3.98	0.314054	standard
3.98617	0.286116	standard
7.3101	0.831961	standard
7.31941	1.0005	standard
7.35349	0.200447	standard
7.36254	0.454913	standard
7.37151	0.391208	standard
7.4046	0.603282	standard
7.41378	0.850667	standard
7.42289	0.343438	standard
3.10453	0.246482	standard
3.11356	0.254525	standard
3.12049	0.308503	standard
3.12952	0.302077	standard
3.25927	0.311006	standard
3.2647	0.314032	standard
3.27523	0.257356	standard
3.28066	0.25374	standard
3.97084	0.287081	standard
3.97631	0.314461	standard
3.97981	0.314459	standard
3.98528	0.287081	standard
7.31065	0.845863	standard
7.31893	1.00027	standard
7.35465	0.208251	standard
7.3627	0.47202	standard
7.37072	0.380428	standard
7.40548	0.597778	standard
7.41364	0.86592	standard
7.42178	0.36314	standard
3.10522	0.249811	standard
3.11375	0.257743	standard
3.12039	0.30939	standard
3.12892	0.30297	standard
3.25977	0.312024	standard
3.2649	0.315051	standard
3.27484	0.260445	standard
3.28007	0.256805	standard
3.97123	0.289394	standard
3.97641	0.317146	standard
3.97971	0.317144	standard
3.98489	0.289394	standard
7.31089	0.86051	standard
7.31874	1.00013	standard
7.35514	0.214438	standard
7.36279	0.482139	standard
7.3704	0.377999	standard
7.40588	0.596042	standard
7.41356	0.879491	standard
7.42128	0.369296	standard
3.10592	0.251006	standard
3.11395	0.258837	standard
3.12029	0.307959	standard
3.12833	0.301546	standard
3.26026	0.310718	standard
3.2651	0.313653	standard
3.27464	0.262091	standard
3.27948	0.25863	standard
3.97153	0.288822	standard
3.9765	0.317101	standard
3.97961	0.317099	standard
3.98459	0.288822	standard
7.31111	0.864649	standard
7.31855	1.00003	standard
7.35554	0.216879	standard
7.36281	0.487317	standard
7.37005	0.372382	standard
7.40617	0.584548	standard
7.41351	0.886987	standard
7.42086	0.377688	standard
3.10701	0.255232	standard
3.11435	0.263475	standard
3.11999	0.308392	standard
3.12743	0.301457	standard
3.26105	0.310614	standard
3.26549	0.313553	standard
3.27414	0.266256	standard
3.27858	0.26283	standard
3.97212	0.291486	standard
3.9766	0.320026	standard
3.97942	0.319616	standard
3.984	0.29079	standard
7.31147	0.882257	standard
7.31825	1.00004	standard
7.35628	0.22341	standard
7.3629	0.496681	standard
7.36951	0.366008	standard
7.40679	0.583294	standard
7.41344	0.896995	standard
7.42011	0.388758	standard
3.10859	0.259764	standard
3.11484	0.267791	standard
3.1197	0.306207	standard
3.12595	0.299298	standard
3.26234	0.308506	standard
3.26609	0.311448	standard
3.27335	0.271144	standard
3.2771	0.267781	standard
3.97301	0.292152	standard
3.9769	0.322389	standard
3.97922	0.322869	standard
3.98301	0.292982	standard
7.31204	0.896602	standard
7.31777	1.00002	standard
7.35744	0.232844	standard
7.36303	0.516187	standard
7.36864	0.354396	standard
7.40768	0.575648	standard
7.41335	0.922497	standard
7.41903	0.407468	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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