DL-2-Aminobutyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00699
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
	pKa	2.29
	pKa	9.83
	Note 1	None

Sample description:

Compound	Type	Concentration
DL-2-Aminobutyric acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	8	9	10	11	12	13
8	0.967	-12.5	-12.5	7.559	7.559	0
9	0	0.967	-12.5	7.559	7.559	0
10	0	0	0.967	7.559	7.559	0
11	0	0	0	1.878	-14.802	6.274
12	0	0	0	0	1.898	5.45
13	0	0	0	0	0	3.7

Spectra

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

PPM	Amplitude	Peak Type
0.951277	0.503792	standard
0.966365	1.0	standard
0.981505	0.511556	standard
1.82647	0.0058306	standard
1.84137	0.0163796	standard
1.85615	0.0635207	standard
1.86254	0.0600023	standard
1.87112	0.166607	standard
1.87769	0.15656	standard
1.8839	0.198316	standard
1.88604	0.212222	standard
1.88857	0.200157	standard
1.89271	0.174955	standard
1.89833	0.167338	standard
1.90396	0.160117	standard
1.91317	0.0606572	standard
1.91918	0.0578721	standard
1.93373	0.013953	standard
1.94884	0.00526378	standard
3.68836	0.173313	standard
3.70004	0.318152	standard
3.71172	0.174678	standard
0.770158	0.3088	standard
0.961642	1.0	standard
1.12674	0.73176	standard
1.55879	0.163971	standard
1.58499	0.157126	standard
1.72958	0.419928	standard
1.88213	0.382657	standard
2.0657	0.254812	standard
2.23858	0.0627931	standard
2.28103	0.0542251	standard
3.56351	0.267498	standard
3.70516	0.411237	standard
3.84734	0.193617	standard
0.836174	0.365394	standard
0.96182	1.0	standard
1.08073	0.659841	standard
1.66364	0.131619	standard
1.77806	0.357706	standard
1.89858	0.371659	standard
2.00507	0.260176	standard
2.12556	0.066647	standard
3.60638	0.240218	standard
3.70264	0.403297	standard
3.79866	0.196729	standard
0.86904	0.39291	standard
0.962663	1.0	standard
1.05484	0.608559	standard
1.7177	0.121021	standard
1.80515	0.315914	standard
1.89327	0.3621	standard
1.97552	0.257015	standard
2.06837	0.0693461	standard
3.62889	0.216895	standard
3.70151	0.379328	standard
3.77401	0.188101	standard
0.879977	0.403671	standard
0.963217	1.0	standard
1.04577	0.594134	standard
1.73563	0.118332	standard
1.81447	0.305301	standard
1.89134	0.352853	standard
1.96579	0.255913	standard
2.0489	0.070696	standard
3.63655	0.20843	standard
3.70118	0.369	standard
3.76574	0.186623	standard
0.888722	0.411869	standard
0.963697	1.0	standard
1.03835	0.581922	standard
1.75014	0.116024	standard
1.82197	0.298818	standard
1.88956	0.345781	standard
1.95789	0.255579	standard
2.03287	0.0716175	standard
3.64274	0.20151	standard
3.70096	0.36323	standard
3.75914	0.184007	standard
0.928053	0.461714	standard
0.965735	1.00004	standard
1.00344	0.542735	standard
1.74334	0.00314312	standard
1.81752	0.101992	standard
1.85472	0.267848	standard
1.88543	0.329535	standard
1.92243	0.249618	standard
1.95969	0.0723657	standard
3.67104	0.17851	standard
3.70025	0.336705	standard
3.72949	0.178491	standard
0.940992	0.481996	standard
0.966155	1.00001	standard
0.991344	0.529548	standard
1.78959	0.00398213	standard
1.81437	0.0101554	standard
1.84035	0.0800789	standard
1.86361	0.224434	standard
1.88718	0.317787	standard
1.91162	0.226176	standard
1.93431	0.0655922	standard
1.93651	0.064912	standard
1.96141	0.00766403	standard
1.98684	0.00311125	standard
3.68063	0.175898	standard
3.70014	0.32963	standard
3.71965	0.175909	standard
0.947436	0.494149	standard
0.966303	1.00022	standard
0.985199	0.524608	standard
1.81271	0.00497705	standard
1.83138	0.0124792	standard
1.84984	0.0668226	standard
1.85465	0.0642751	standard
1.86856	0.205186	standard
1.87369	0.167407	standard
1.88742	0.291077	standard
1.89243	0.18491	standard
1.90266	0.177024	standard
1.90652	0.195398	standard
1.92105	0.061669	standard
1.92575	0.0605513	standard
1.94399	0.0110739	standard
1.96297	0.00421208	standard
3.68548	0.175426	standard
3.70009	0.32384	standard
3.71469	0.17545	standard
0.951277	0.503703	standard
0.966365	1.0	standard
0.981488	0.511457	standard
1.82646	0.00582178	standard
1.84137	0.0158927	standard
1.85615	0.0636523	standard
1.86254	0.0600001	standard
1.87112	0.166589	standard
1.87769	0.156574	standard
1.88393	0.198851	standard
1.88603	0.213387	standard
1.88856	0.200521	standard
1.89271	0.174984	standard
1.89833	0.167307	standard
1.90396	0.160113	standard
1.91317	0.0606302	standard
1.91918	0.0578489	standard
1.93373	0.013853	standard
1.94884	0.00525978	standard
3.68835	0.174681	standard
3.70004	0.318317	standard
3.71172	0.174678	standard
0.953852	0.50615	standard
0.966414	1.00088	standard
0.979011	0.512597	standard
1.83557	0.00692172	standard
1.84805	0.0199993	standard
1.86028	0.0643275	standard
1.87263	0.153658	standard
1.88072	0.174852	standard
1.88316	0.20291	standard
1.88483	0.19279	standard
1.88974	0.169428	standard
1.89316	0.188072	standard
1.89526	0.183072	standard
1.90229	0.145918	standard
1.91485	0.0613437	standard
1.92699	0.018128	standard
1.93963	0.00639175	standard
3.69034	0.174738	standard
3.70004	0.310175	standard
3.70982	0.174486	standard
0.95566	0.507972	standard
0.966414	1.00119	standard
0.977244	0.511132	standard
1.84201	0.00797479	standard
1.85271	0.023443	standard
1.86314	0.0669931	standard
1.8737	0.153419	standard
1.88265	0.264687	standard
1.89049	0.167144	standard
1.8933	0.259951	standard
1.90122	0.144555	standard
1.90379	0.118966	standard
1.91189	0.0630047	standard
1.9223	0.0214926	standard
1.9331	0.00749947	standard
3.69172	0.174851	standard
3.70004	0.31344	standard
3.70836	0.174873	standard
0.956353	0.510486	standard
0.966414	1.00136	standard
0.976499	0.508526	standard
1.84459	0.00848078	standard
1.85456	0.0251285	standard
1.86433	0.0675968	standard
1.87408	0.162277	standard
1.88308	0.270659	standard
1.89291	0.256631	standard
1.90077	0.146849	standard
1.90248	0.124321	standard
1.91069	0.0633297	standard
1.92042	0.0221391	standard
1.93052	0.00799523	standard
3.69222	0.174656	standard
3.70004	0.30921	standard
3.70786	0.174598	standard
0.957047	0.508902	standard
0.966464	1.0	standard
0.975881	0.5089	standard
1.84677	0.00893366	standard
1.85615	0.0265883	standard
1.86532	0.0683165	standard
1.87453	0.174509	standard
1.88383	0.265857	standard
1.89169	0.235497	standard
1.89292	0.220077	standard
1.90051	0.15827	standard
1.90971	0.0648292	standard
1.91883	0.0240902	standard
1.92825	0.00850631	standard
3.69271	0.174163	standard
3.70004	0.304469	standard
3.70737	0.174158	standard
0.958063	0.510092	standard
0.966464	1.0	standard
0.974865	0.510091	standard
1.85043	0.0098486	standard
1.85872	0.0297696	standard
1.86691	0.0711312	standard
1.87521	0.149126	standard
1.88343	0.209417	standard
1.89111	0.225749	standard
1.89332	0.162541	standard
1.89964	0.15225	standard
1.90804	0.0659221	standard
1.91622	0.0275368	standard
1.92458	0.00947438	standard
3.6935	0.173973	standard
3.70004	0.299341	standard
3.70657	0.17434	standard
0.958534	0.509652	standard
0.966464	1.0	standard
0.974418	0.511077	standard
1.85202	0.0103078	standard
1.85982	0.0302296	standard
1.86757	0.072372	standard
1.87536	0.144819	standard
1.88328	0.198045	standard
1.88566	0.144724	standard
1.8914	0.194903	standard
1.89354	0.150638	standard
1.89951	0.138763	standard
1.90734	0.0665102	standard
1.91513	0.0284833	standard
1.92309	0.00992726	standard
3.6939	0.173393	standard
3.69999	0.302745	standard
3.70618	0.17464	standard
0.958931	0.507812	standard
0.966464	1.0	standard
0.974022	0.508921	standard
1.85341	0.0106958	standard
1.86081	0.0316778	standard
1.86817	0.0734757	standard
1.87554	0.141384	standard
1.87869	0.0655104	standard
1.88224	0.167083	standard
1.88314	0.174294	standard
1.88622	0.136598	standard
1.88954	0.147548	standard
1.89161	0.162593	standard
1.89367	0.144492	standard
1.89704	0.0707138	standard
1.89935	0.132279	standard
1.90678	0.0681433	standard
1.91414	0.0297852	standard
1.92171	0.0103443	standard
3.6942	0.174654	standard
3.69999	0.299371	standard
3.70588	0.173126	standard
0.9596	0.509289	standard
0.966464	1.0	standard
0.973328	0.509289	standard
1.85568	0.0114367	standard
1.8625	0.0347704	standard
1.86916	0.0763884	standard
1.87594	0.137253	standard
1.88187	0.161821	standard
1.88254	0.15728	standard
1.88546	0.083299	standard
1.88725	0.148599	standard
1.88846	0.153668	standard
1.89217	0.136895	standard
1.89393	0.143725	standard
1.89903	0.128176	standard
1.90038	0.0905203	standard
1.90577	0.0705933	standard
1.91245	0.0326611	standard
1.91933	0.0111504	standard
3.69469	0.174154	standard
3.70004	0.304497	standard
3.70539	0.174154	standard
0.960691	0.509017	standard
0.966464	1.0	standard
0.972288	0.508672	standard
1.85925	0.0127397	standard
1.86505	0.0393606	standard
1.87066	0.0799759	standard
1.87634	0.135097	standard
1.88161	0.156731	standard
1.88219	0.163559	standard
1.88711	0.162198	standard
1.8883	0.156075	standard
1.89279	0.151352	standard
1.89424	0.134176	standard
1.89857	0.12358	standard
1.89983	0.0919911	standard
1.90428	0.0731785	standard
1.90542	0.0515935	standard
1.90997	0.0368669	standard
1.91576	0.0125485	standard
3.69548	0.174062	standard
3.70004	0.293443	standard
3.70449	0.174405	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

DL-2-Aminobutyric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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