Beta-alanine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00562
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
	pKa	3.55(B-alanine)
	pKa	10.24(B-alanine)
	Note 1	9,10 assigned using qm

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	7	8	9	10
7	2.543	-12.4	5.792	6.094
8	0	2.543	7.275	7.724
9	0	0	3.163	-12.4
10	0	0	0	3.163

Spectra

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

PPM	Amplitude	Peak Type
2.5294	0.479812	standard
2.54287	1.00061	standard
2.55627	0.527108	standard
3.14971	0.524	standard
3.16317	0.987757	standard
3.17658	0.490715	standard
2.33154	0.248871	standard
2.38347	0.301747	standard
2.4788	0.412495	standard
2.54097	1.0	standard
2.67469	0.876745	standard
2.69025	0.921906	standard
3.01382	0.901671	standard
3.03409	0.841806	standard
3.16525	0.97311	standard
3.22588	0.417751	standard
3.32355	0.303154	standard
3.37349	0.252039	standard
2.41146	0.317116	standard
2.43369	0.343917	standard
2.5411	1.00001	standard
2.64564	0.808541	standard
3.05864	0.777701	standard
3.06622	0.761337	standard
3.16503	0.983355	standard
3.27313	0.349532	standard
3.29364	0.324594	standard
2.44881	0.354244	standard
2.45954	0.368158	standard
2.54071	1.00001	standard
2.62064	0.75186	standard
3.08478	0.71238	standard
3.16551	0.987845	standard
3.24735	0.379932	standard
3.25621	0.368307	standard
2.46087	0.365754	standard
2.46819	0.375229	standard
2.54049	1.00001	standard
2.61266	0.721719	standard
3.09322	0.687527	standard
3.16585	0.988078	standard
3.2387	0.389014	standard
3.24382	0.382117	standard
2.47077	0.376723	standard
2.47514	0.382566	standard
2.54041	1.00001	standard
2.60616	0.696948	standard
3.09982	0.66899	standard
3.16605	0.996238	standard
3.23202	0.401129	standard
2.50854	0.439163	standard
2.54208	1.00011	standard
2.57566	0.586741	standard
3.13037	0.572797	standard
3.16396	0.993948	standard
3.19744	0.45486	standard
2.52023	0.45731	standard
2.54259	1.00024	standard
2.565	0.55379	standard
3.14103	0.546328	standard
3.16344	0.99377	standard
3.1858	0.471293	standard
2.52603	0.471667	standard
2.54278	1.00065	standard
2.55959	0.542666	standard
3.14643	0.535691	standard
3.16323	0.999172	standard
3.18005	0.482042	standard
2.5294	0.479806	standard
2.54287	1.00061	standard
2.55627	0.527103	standard
3.14971	0.52399	standard
3.16317	0.987752	standard
3.17658	0.490716	standard
2.53173	0.482645	standard
2.54291	1.00044	standard
2.55409	0.518245	standard
3.15194	0.517414	standard
3.1631	0.989448	standard
3.17435	0.494391	standard
2.53337	0.490317	standard
2.54291	1.0006	standard
2.55255	0.516253	standard
3.15348	0.513319	standard
3.16311	0.989795	standard
3.17266	0.501316	standard
2.53396	0.493068	standard
2.54291	1.00069	standard
2.55186	0.512848	standard
3.15412	0.509222	standard
3.16309	0.993579	standard
3.17202	0.505528	standard
2.53455	0.492406	standard
2.54296	1.00075	standard
2.55136	0.506452	standard
3.15467	0.510322	standard
3.16307	0.993926	standard
3.17147	0.498208	standard
2.53549	0.498918	standard
2.54296	1.00093	standard
2.55047	0.506786	standard
3.15556	0.506461	standard
3.16307	0.993329	standard
3.17053	0.506602	standard
2.53589	0.498254	standard
2.54296	1.00103	standard
2.55007	0.507009	standard
3.15595	0.506441	standard
3.16307	0.992978	standard
3.17013	0.506589	standard
2.53629	0.497636	standard
2.54296	1.00113	standard
2.54967	0.50732	standard
3.15635	0.506492	standard
3.16307	0.992611	standard
3.16974	0.506651	standard
2.53688	0.496076	standard
2.54296	1.00134	standard
2.54908	0.507764	standard
3.15695	0.506416	standard
3.16306	0.993792	standard
3.16914	0.5065	standard
2.53782	0.5043	standard
2.54297	0.999386	standard
2.54819	0.508495	standard
3.15789	0.510586	standard
3.16303	1.00043	standard
3.1682	0.510484	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Beta-alanine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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