L-cysteine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01256
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
	pKa	1.5
	pKa	8.7
	pKa	10.2
	Note 1	None

Sample description:

Compound	Type	Concentration
L-Cysteine	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
8	3.075	-14.998	5.83
9	0	3.014	4.425
10	0	0	3.952

Spectra

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

PPM	Amplitude	Peak Type
2.99104	0.346244	standard
2.99994	0.365626	standard
3.02108	0.889611	standard
3.02987	0.881793	standard
3.05794	0.864987	standard
3.06928	0.855089	standard
3.08787	0.350507	standard
3.09932	0.34478	standard
3.94207	0.643486	standard
3.95222	1.00008	standard
3.96237	0.643486	standard
2.97731	0.765278	standard
3.10315	1.0	standard
3.47504	0.0239791	standard
3.83501	0.310233	standard
3.96113	0.427939	standard
4.08711	0.19289	standard
3.00054	0.847252	standard
3.08467	1.0	standard
3.33627	0.0246121	standard
3.87175	0.305725	standard
3.95621	0.474106	standard
4.04045	0.222183	standard
2.82229	0.0223201	standard
2.88656	0.0416491	standard
3.01197	0.91407	standard
3.0749	1.0	standard
3.26684	0.0318101	standard
3.89104	0.322143	standard
3.95446	0.522716	standard
4.01775	0.253395	standard
2.8456	0.0265041	standard
2.90189	0.047156	standard
3.01586	0.948362	standard
3.07135	1.0	standard
3.2438	0.036967	standard
3.89764	0.338252	standard
3.95397	0.555214	standard
4.01021	0.27323	standard
2.86434	0.0318263	standard
2.91448	0.054146	standard
3.01903	0.984748	standard
3.06789	1.0	standard
3.16954	0.0458101	standard
3.22535	0.043472	standard
3.90295	0.360273	standard
3.95367	0.595604	standard
4.00433	0.297258	standard
2.94691	0.0730531	standard
2.97043	0.093016	standard
3.02204	0.59508	standard
3.04337	1.00003	standard
3.06875	0.586874	standard
3.11622	0.0815131	standard
3.14384	0.0851243	standard
3.92713	0.339257	standard
3.95249	0.554496	standard
3.97787	0.308091	standard
2.97246	0.207843	standard
2.98766	0.232589	standard
3.02243	0.905707	standard
3.0378	1.00002	standard
3.0494	0.98292	standard
3.06834	0.894687	standard
3.09953	0.217301	standard
3.11833	0.221263	standard
3.93539	0.58497	standard
3.95231	0.936925	standard
3.96924	0.563414	standard
2.98432	0.292783	standard
2.99558	0.316304	standard
3.02179	0.932096	standard
3.03304	0.932654	standard
3.05456	0.921286	standard
3.06877	0.895005	standard
3.09202	0.300407	standard
3.10625	0.296402	standard
3.93962	0.635808	standard
3.95227	1.0	standard
3.96492	0.635808	standard
2.99104	0.346383	standard
2.99994	0.365841	standard
3.02098	0.888216	standard
3.02987	0.880352	standard
3.05794	0.86498	standard
3.06928	0.8551	standard
3.08787	0.350591	standard
3.09932	0.344872	standard
3.94207	0.643524	standard
3.95222	1.00008	standard
3.96237	0.643524	standard
2.99529	0.384589	standard
3.00272	0.401211	standard
3.02027	0.849689	standard
3.0277	0.840784	standard
3.06032	0.823268	standard
3.06988	0.819615	standard
3.08529	0.387019	standard
3.09487	0.379911	standard
3.94374	0.6449	standard
3.95222	1.00011	standard
3.96071	0.6449	standard
2.99825	0.420251	standard
3.00461	0.43507	standard
3.01967	0.832869	standard
3.02602	0.824009	standard
3.0621	0.804277	standard
3.07038	0.803928	standard
3.08361	0.421069	standard
3.0918	0.413028	standard
3.94501	0.657417	standard
3.95222	1.00012	standard
3.95943	0.657417	standard
2.99944	0.435627	standard
3.0053	0.449524	standard
3.01947	0.826161	standard
3.02533	0.817554	standard
3.06289	0.796493	standard
3.07058	0.797309	standard
3.08291	0.434938	standard
3.09061	0.42641	standard
3.9454	0.660305	standard
3.95217	1.0	standard
3.95894	0.660305	standard
3.00043	0.447905	standard
3.0059	0.461155	standard
3.01917	0.817202	standard
3.02463	0.808774	standard
3.06358	0.787047	standard
3.07078	0.788855	standard
3.08232	0.446476	standard
3.08952	0.437582	standard
3.9459	0.662399	standard
3.95222	1.00014	standard
3.95855	0.662399	standard
3.00211	0.465263	standard
3.00699	0.477454	standard
3.01877	0.7957	standard
3.02365	0.787635	standard
3.06477	0.766095	standard
3.07118	0.769371	standard
3.08142	0.463155	standard
3.08784	0.45379	standard
3.94658	0.660406	standard
3.95222	1.00018	standard
3.95786	0.660406	standard
3.0028	0.47135	standard
3.00739	0.48297	standard
3.01857	0.784262	standard
3.02315	0.776444	standard
3.06527	0.754705	standard
3.07128	0.758442	standard
3.08103	0.468568	standard
3.08705	0.459231	standard
3.94688	0.658251	standard
3.95217	1.0	standard
3.95757	0.655299	standard
3.00339	0.48635	standard
3.00779	0.497895	standard
3.01836	0.789559	standard
3.02276	0.781689	standard
3.06566	0.759094	standard
3.07148	0.763625	standard
3.08063	0.483291	standard
3.08645	0.473236	standard
3.94717	0.671249	standard
3.95217	1.0	standard
3.95727	0.668009	standard
3.00438	0.489001	standard
3.00839	0.499568	standard
3.01806	0.760643	standard
3.02207	0.753249	standard
3.06645	0.732138	standard
3.07168	0.737074	standard
3.08013	0.485617	standard
3.08536	0.476013	standard
3.94756	0.655156	standard
3.95217	1.0	standard
3.95678	0.655156	standard
3.00596	0.505849	standard
3.00938	0.515577	standard
3.01757	0.739745	standard
3.02088	0.732809	standard
3.06774	0.709239	standard
3.07218	0.715494	standard
3.07924	0.502483	standard
3.08368	0.49226	standard
3.94825	0.651291	standard
3.95217	1.0	standard
3.95609	0.651291	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-cysteine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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