5-Hydroxy-L-tryptophan

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02063
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
	Note 1	17?18

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	17	18	21	22	19	20	23
17	6.848	9.211	2.364	0	0	0	0
18	0	7.391	0	0	0	0	0
21	0	0	7.129	0.5	0	0	0
22	0	0	0	7.264	0	0	0
19	0	0	0	0	3.223	-15.557	8.464
20	0	0	0	0	0	3.395	4.623
23	0	0	0	0	0	0	4.011

Spectra

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

PPM	Amplitude	Peak Type
3.19718	0.216899	standard
3.21404	0.228409	standard
3.22831	0.313073	standard
3.24516	0.321187	standard
3.37654	0.328034	standard
3.38568	0.33198	standard
3.40757	0.234972	standard
3.41682	0.23011	standard
3.99835	0.291127	standard
4.00755	0.308237	standard
4.01511	0.301626	standard
4.02442	0.279363	standard
6.8369	0.318425	standard
6.84102	0.32327	standard
6.8552	0.341959	standard
6.85945	0.337306	standard
7.12741	0.627005	standard
7.13131	0.627026	standard
7.26361	1.0	standard
7.38214	0.546269	standard
7.40058	0.511703	standard
2.79293	0.0234551	standard
2.99487	0.0324421	standard
3.17834	0.312862	standard
3.26125	0.376762	standard
3.37953	0.883044	standard
3.6441	0.051519	standard
3.86968	0.299986	standard
3.99504	0.238833	standard
4.06476	0.201776	standard
4.19111	0.135237	standard
6.6857	0.144883	standard
6.73407	0.174111	standard
6.9174	0.304681	standard
6.96272	0.413304	standard
7.10795	0.58276	standard
7.15485	0.498658	standard
7.27043	1.0	standard
7.52834	0.250811	standard
2.95198	0.048069	standard
3.08608	0.058897	standard
3.21017	0.3937	standard
3.29306	0.498742	standard
3.34517	0.734778	standard
3.37057	0.696676	standard
3.54868	0.068289	standard
3.63225	0.0462374	standard
3.91179	0.337123	standard
3.99596	0.299446	standard
4.04332	0.27145	standard
4.12781	0.196254	standard
6.7439	0.213574	standard
6.77771	0.247288	standard
6.89696	0.356654	standard
6.93044	0.429907	standard
7.11391	0.652769	standard
7.14582	0.568922	standard
7.26389	1.0	standard
7.3243	0.719195	standard
7.47805	0.365432	standard
3.0282	0.0703825	standard
3.12957	0.0825575	standard
3.22214	0.401435	standard
3.3188	0.80751	standard
3.37097	0.565672	standard
3.50332	0.0877273	standard
3.56512	0.0694611	standard
3.93485	0.333267	standard
3.99721	0.31175	standard
4.03481	0.29023	standard
4.09721	0.22153	standard
6.77174	0.243543	standard
6.79754	0.274995	standard
6.88654	0.36126	standard
6.91222	0.411997	standard
7.11743	0.654199	standard
7.14178	0.586569	standard
7.26361	1.0	standard
7.3396	0.653483	standard
7.45455	0.413915	standard
3.05287	0.0805552	standard
3.14331	0.093562	standard
3.22535	0.399112	standard
3.31592	0.911231	standard
3.37086	0.535492	standard
3.48882	0.09708	standard
3.54328	0.0810717	standard
3.94277	0.329816	standard
3.99782	0.313474	standard
4.03219	0.294115	standard
4.08723	0.229148	standard
6.78086	0.253171	standard
6.80379	0.282872	standard
6.8828	0.360515	standard
6.90583	0.40377	standard
7.11866	0.657065	standard
7.14043	0.595794	standard
7.26361	1.0	standard
7.34479	0.640009	standard
7.44693	0.432051	standard
3.07219	0.090133	standard
3.15392	0.103988	standard
3.2275	0.395706	standard
3.31274	0.712808	standard
3.37088	0.513894	standard
3.47746	0.106059	standard
3.52618	0.0921911	standard
3.9493	0.326707	standard
3.99844	0.314474	standard
4.03011	0.296812	standard
4.07933	0.23519	standard
6.78794	0.260365	standard
6.80875	0.28876	standard
6.87978	0.359299	standard
6.90056	0.396922	standard
7.11967	0.655102	standard
7.13935	0.598344	standard
7.26359	1.0	standard
7.34901	0.626832	standard
7.44094	0.442519	standard
3.15405	0.155379	standard
3.19584	0.173757	standard
3.23169	0.357487	standard
3.27342	0.400875	standard
3.3529	0.377077	standard
3.3763	0.411495	standard
3.43052	0.169928	standard
3.45404	0.167952	standard
3.97947	0.308033	standard
4.00307	0.313095	standard
4.02096	0.303681	standard
4.04457	0.261093	standard
6.81915	0.295097	standard
6.82951	0.313697	standard
6.86507	0.347991	standard
6.87556	0.361826	standard
7.12439	0.63989	standard
7.13429	0.610212	standard
7.26366	1.00005	standard
7.36915	0.573005	standard
7.41514	0.487097	standard
3.17864	0.187689	standard
3.20671	0.205925	standard
3.23049	0.3356	standard
3.25855	0.358024	standard
3.36536	0.349957	standard
3.38079	0.371562	standard
3.41722	0.206888	standard
3.43265	0.203743	standard
3.98985	0.301689	standard
4.0054	0.3164	standard
4.01775	0.306109	standard
4.03331	0.270005	standard
6.82908	0.305991	standard
6.83603	0.320703	standard
6.85965	0.34315	standard
6.86673	0.350414	standard
7.12603	0.636019	standard
7.13266	0.615147	standard
7.26366	1.00011	standard
7.37629	0.559058	standard
7.40692	0.501526	standard
3.19033	0.205882	standard
3.21147	0.223439	standard
3.2292	0.322862	standard
3.25032	0.335559	standard
3.37219	0.339893	standard
3.38378	0.350633	standard
3.41105	0.224555	standard
3.42266	0.218508	standard
3.99509	0.293294	standard
4.00677	0.315336	standard
4.01609	0.307897	standard
4.02768	0.279438	standard
6.83401	0.312337	standard
6.83919	0.324292	standard
6.85698	0.342934	standard
6.86216	0.347038	standard
7.12682	0.630243	standard
7.13185	0.615706	standard
7.26366	1.0002	standard
7.37991	0.552376	standard
7.40295	0.509237	standard
3.19718	0.216915	standard
3.21404	0.22842	standard
3.22831	0.313061	standard
3.24516	0.321172	standard
3.37654	0.328013	standard
3.38568	0.331958	standard
3.40757	0.234979	standard
3.41682	0.230121	standard
3.99835	0.291117	standard
4.00755	0.308216	standard
4.01511	0.301607	standard
4.02442	0.279356	standard
6.8369	0.3184	standard
6.84102	0.323241	standard
6.8552	0.341924	standard
6.85945	0.337273	standard
7.12741	0.626939	standard
7.13131	0.62696	standard
7.26361	1.0	standard
7.38214	0.546271	standard
7.40058	0.511715	standard
3.20164	0.228584	standard
3.21572	0.235759	standard
3.22751	0.311451	standard
3.24159	0.306471	standard
3.37951	0.320106	standard
3.38707	0.323204	standard
3.40539	0.242028	standard
3.41305	0.238184	standard
4.00042	0.284656	standard
4.00815	0.307721	standard
4.01443	0.307712	standard
4.02215	0.284655	standard
6.83884	0.319692	standard
6.84225	0.324486	standard
6.85407	0.339275	standard
6.85761	0.334592	standard
7.1277	0.620308	standard
7.13099	0.624982	standard
7.26361	1.0	standard
7.38363	0.541779	standard
7.39899	0.513053	standard
3.20471	0.234362	standard
3.21681	0.241691	standard
3.22692	0.306897	standard
3.23901	0.301447	standard
3.38158	0.314601	standard
3.38817	0.317511	standard
3.4038	0.248025	standard
3.41038	0.244493	standard
4.002	0.285805	standard
4.00854	0.308682	standard
4.01394	0.308271	standard
4.02057	0.285202	standard
6.84018	0.319823	standard
6.84318	0.32467	standard
6.85335	0.3395	standard
6.85634	0.334886	standard
7.12793	0.624174	standard
7.13078	0.624182	standard
7.26366	1.00062	standard
7.38472	0.540954	standard
7.3978	0.516281	standard
3.206	0.237776	standard
3.21731	0.245226	standard
3.22672	0.306467	standard
3.23802	0.300788	standard
3.38248	0.314362	standard
3.38857	0.31718	standard
3.4032	0.251833	standard
3.40929	0.248439	standard
4.00259	0.287014	standard
4.00873	0.309532	standard
4.01384	0.309528	standard
4.01998	0.287014	standard
6.84078	0.324554	standard
6.84348	0.329333	standard
6.85294	0.340133	standard
6.85577	0.335366	standard
7.12802	0.623697	standard
7.1307	0.623704	standard
7.26366	1.0007	standard
7.38511	0.542915	standard
7.3974	0.519754	standard
3.20709	0.237982	standard
3.2176	0.245226	standard
3.22652	0.302321	standard
3.23703	0.296685	standard
3.38327	0.310135	standard
3.38897	0.312855	standard
3.4027	0.251974	standard
3.4084	0.248721	standard
4.00309	0.284382	standard
4.00893	0.307564	standard
4.01364	0.308015	standard
4.01938	0.28506	standard
6.84126	0.322763	standard
6.84378	0.327427	standard
6.85274	0.340498	standard
6.85527	0.33603	standard
7.12812	0.619827	standard
7.13056	0.626136	standard
7.26361	1.0	standard
7.38551	0.538203	standard
7.39701	0.51665	standard
3.20887	0.243271	standard
3.2183	0.250845	standard
3.22612	0.302074	standard
3.23554	0.295982	standard
3.38455	0.309319	standard
3.38966	0.311997	standard
3.40181	0.257376	standard
3.40692	0.254212	standard
4.00398	0.287294	standard
4.00913	0.310224	standard
4.01335	0.310221	standard
4.0185	0.287293	standard
6.84203	0.331502	standard
6.8443	0.336253	standard
6.85222	0.336254	standard
6.8545	0.331505	standard
7.12823	0.624316	standard
7.13045	0.631225	standard
7.26361	1.0	standard
7.3861	0.532285	standard
7.39631	0.532262	standard
3.20957	0.242504	standard
3.21849	0.249991	standard
3.22593	0.298137	standard
3.23485	0.292035	standard
3.38505	0.305436	standard
3.38986	0.308019	standard
3.40141	0.256067	standard
3.40632	0.252988	standard
4.00437	0.28501	standard
4.00922	0.307434	standard
4.01325	0.307432	standard
4.0181	0.28501	standard
6.84231	0.327067	standard
6.84451	0.331803	standard
6.85201	0.331805	standard
6.85421	0.327069	standard
7.12826	0.62445	standard
7.13036	0.624453	standard
7.26366	1.00116	standard
7.3864	0.527797	standard
7.39602	0.527778	standard
3.21026	0.24468	standard
3.21869	0.252027	standard
3.22583	0.298	standard
3.23426	0.291943	standard
3.38554	0.304959	standard
3.39016	0.307548	standard
3.40111	0.258606	standard
3.40573	0.255585	standard
4.00477	0.286561	standard
4.00932	0.30887	standard
4.01315	0.308282	standard
4.01781	0.285698	standard
6.8426	0.327241	standard
6.84472	0.332096	standard
6.85181	0.332097	standard
6.85393	0.327243	standard
7.12835	0.623139	standard
7.13037	0.623141	standard
7.26366	1.00126	standard
7.3866	0.529601	standard
7.39582	0.529585	standard
3.21145	0.248818	standard
3.21909	0.256329	standard
3.22553	0.298345	standard
3.23326	0.291986	standard
3.38643	0.305835	standard
3.39056	0.308326	standard
3.40061	0.263335	standard
3.40474	0.26046	standard
4.00536	0.288764	standard
4.00952	0.311842	standard
4.01295	0.311205	standard
4.01721	0.287817	standard
6.84319	0.333954	standard
6.84502	0.338578	standard
6.8515	0.333938	standard
6.85345	0.329014	standard
7.12845	0.627316	standard
7.13024	0.63568	standard
7.26366	1.00146	standard
7.387	0.533754	standard
7.39542	0.533742	standard
3.21324	0.25055	standard
3.21968	0.258015	standard
3.22513	0.293341	standard
3.23168	0.286828	standard
3.38772	0.300055	standard
3.39126	0.302502	standard
3.39972	0.264701	standard
3.40326	0.261924	standard
4.00625	0.286592	standard
4.00982	0.310654	standard
4.01266	0.310654	standard
4.01622	0.286592	standard
6.84396	0.330508	standard
6.84553	0.335209	standard
6.85098	0.329978	standard
6.85268	0.324925	standard
7.12857	0.628586	standard
7.13005	0.628587	standard
7.26361	1.0	standard
7.38769	0.530669	standard
7.39473	0.530661	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

5-Hydroxy-L-tryptophan

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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