HEPES

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.07981
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
	pKa	3
	Note 1	QM for shifts
	Note 2	28,28 and 24,25?26,27 and 30,31
	Note 3	ring protons exchange broadened

Sample description:

Compound	Type	Concentration
HEPES	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31
16	2.851	-12.35	0	0	7.0	7.0	0	0	0	0	0	0	0	0	0	0
17	0	2.851	0	0	7.0	7.0	0	0	0	0	0	0	0	0	0	0
18	0	0	2.851	-12.126	0	0	0	0	0	0	0	0	0	0	0	0
19	0	0	0	2.851	0	0	7.0	7.0	0	0	0	0	0	0	0	0
20	0	0	0	0	3.128	-11.929	7.0	7.0	0	0	0	0	0	0	0	0
21	0	0	0	0	0	3.128	0.839	-1.1	0	0	0	0	0	0	0	0
22	0	0	0	0	0	0	3.128	-11.859	0	0	0	0	0	0	0	0
23	0	0	0	0	0	0	0	3.128	0	0	0	0	0	0	0	0
24	0	0	0	0	0	0	0	0	3.056	-12.965	0	0	6.14	7.066	0	0
25	0	0	0	0	0	0	0	0	0	3.056	0	0	6.099	3.02	0	0
26	0	0	0	0	0	0	0	0	0	0	2.936	-13.37	0	0	11.815	7.046
27	0	0	0	0	0	0	0	0	0	0	0	2.936	0	0	1.774	12.115
28	0	0	0	0	0	0	0	0	0	0	0	0	3.852	-12.708	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	0	3.852	0	0
30	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.15	-15.633
31	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	3.15

Spectra

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

PPM	Amplitude	Peak Type
2.85078	0.384269	standard
2.91907	0.45154	standard
2.92539	0.215118	standard
2.93472	0.525463	standard
2.94107	0.30102	standard
2.94666	0.25288	standard
2.95156	0.663468	standard
2.97771	0.030097	standard
2.99393	0.032188	standard
3.04471	0.53472	standard
3.05573	0.814675	standard
3.067	0.565872	standard
3.13482	1.00029	standard
3.14019	0.534441	standard
3.14456	0.539303	standard
3.15145	0.677678	standard
3.16729	0.515777	standard
3.84078	0.520217	standard
3.85197	0.780012	standard
3.86301	0.510416	standard
3.03586	1.0	standard
3.17046	0.413519	standard
3.73203	0.213101	standard
3.87383	0.226324	standard
3.99437	0.104999	standard
2.73818	0.182508	standard
2.81078	0.282255	standard
2.86598	0.302868	standard
2.97069	0.61117	standard
3.05914	1.0	standard
3.1412	0.64626	standard
3.27498	0.20976	standard
3.35294	0.123158	standard
3.76585	0.277461	standard
3.86317	0.342189	standard
3.9487	0.173129	standard
2.79281	0.268209	standard
2.8538	0.381967	standard
2.88294	0.361813	standard
2.93659	0.465424	standard
2.99446	0.825765	standard
3.01885	0.804379	standard
3.06694	1.0	standard
3.08677	0.844324	standard
3.12193	0.799273	standard
3.19692	0.308146	standard
3.23247	0.288014	standard
3.2944	0.166018	standard
3.78591	0.333001	standard
3.85858	0.434358	standard
3.92401	0.235136	standard
2.81132	0.322068	standard
2.85155	0.407656	standard
2.87072	0.44049	standard
2.93329	0.494281	standard
2.99288	0.93	standard
3.01559	0.792267	standard
3.05281	0.908459	standard
3.06865	1.0	standard
3.09336	0.884972	standard
3.11504	0.869654	standard
3.15112	0.503876	standard
3.19093	0.349887	standard
3.21617	0.329724	standard
3.27534	0.194131	standard
3.79288	0.369488	standard
3.85727	0.490234	standard
3.91575	0.271835	standard
2.82596	0.360435	standard
2.85852	0.429041	standard
2.88262	0.471915	standard
2.9317	0.505901	standard
2.99171	0.895683	standard
3.01367	0.739195	standard
3.05265	0.893809	standard
3.06883	0.928747	standard
3.10019	1.0	standard
3.15305	0.506273	standard
3.18643	0.390697	standard
3.20094	0.362076	standard
3.22646	0.306302	standard
3.2605	0.214054	standard
3.79847	0.388679	standard
3.85629	0.522352	standard
3.90924	0.295374	standard
2.85507	0.361804	standard
2.88723	0.478678	standard
2.89496	0.473365	standard
2.90815	0.347525	standard
2.92278	0.545112	standard
2.93266	0.462788	standard
2.94724	0.370681	standard
2.96924	0.751052	standard
3.0277	0.557867	standard
3.05487	0.860579	standard
3.08335	0.753538	standard
3.11714	1.00001	standard
3.13686	0.611955	standard
3.15328	0.613977	standard
3.16351	0.616736	standard
3.19081	0.394879	standard
3.19852	0.352169	standard
3.82457	0.482748	standard
3.85304	0.687677	standard
3.88009	0.425238	standard
2.85141	0.361698	standard
2.90629	0.420093	standard
2.90787	0.421893	standard
2.91791	0.255835	standard
2.9308	0.479597	standard
2.94405	0.316906	standard
2.96061	0.689898	standard
2.9943	0.0686612	standard
3.00436	0.0701381	standard
3.03721	0.520212	standard
3.05545	0.820471	standard
3.07432	0.63395	standard
3.12579	1.00009	standard
3.13372	0.584547	standard
3.14107	0.586961	standard
3.15226	0.646656	standard
3.15511	0.637097	standard
3.17806	0.437101	standard
3.83351	0.495632	standard
3.85234	0.717765	standard
3.87057	0.455481	standard
2.85093	0.370214	standard
2.91462	0.429401	standard
2.92262	0.222987	standard
2.93354	0.489119	standard
2.94226	0.300887	standard
2.94937	0.262654	standard
2.95512	0.664523	standard
2.97985	0.043685	standard
2.9876	0.0406931	standard
3.00805	0.0486583	standard
3.04196	0.51826	standard
3.05562	0.797031	standard
3.06973	0.579951	standard
3.13127	1.00014	standard
3.13778	0.559334	standard
3.14322	0.5626	standard
3.1518	0.66355	standard
3.17153	0.477823	standard
3.83801	0.504848	standard
3.85216	0.745838	standard
3.86582	0.481992	standard
2.85077	0.384412	standard
2.91907	0.451652	standard
2.92539	0.215128	standard
2.93472	0.525563	standard
2.94107	0.301056	standard
2.94666	0.252877	standard
2.95156	0.663651	standard
2.97771	0.03009	standard
2.99393	0.032181	standard
3.04476	0.537239	standard
3.05573	0.815012	standard
3.067	0.566043	standard
3.13482	1.00028	standard
3.14036	0.532646	standard
3.14456	0.540293	standard
3.15145	0.677908	standard
3.16721	0.509636	standard
3.84078	0.520383	standard
3.85197	0.78021	standard
3.86301	0.51058	standard
2.85069	0.404279	standard
2.92197	0.4937	standard
2.92728	0.217205	standard
2.93516	0.556566	standard
2.94028	0.310162	standard
2.94482	0.252853	standard
2.94908	0.680988	standard
2.97099	0.0251721	standard
2.98449	0.0255846	standard
3.04664	0.560219	standard
3.05579	0.849875	standard
3.06517	0.576957	standard
3.13724	1.00003	standard
3.14191	0.508392	standard
3.1455	0.520978	standard
3.15112	0.688068	standard
3.15503	0.43842	standard
3.15835	0.317557	standard
3.16436	0.552587	standard
3.8426	0.545142	standard
3.85191	0.820172	standard
3.86108	0.544171	standard
2.85064	0.427875	standard
2.92409	0.536685	standard
2.92856	0.226021	standard
2.93537	0.585624	standard
2.93969	0.323252	standard
2.94354	0.256515	standard
2.94735	0.706449	standard
2.96615	0.022502	standard
2.97764	0.0222548	standard
3.04797	0.590823	standard
3.05586	0.887112	standard
3.06383	0.601251	standard
3.12946	0.447489	standard
3.13898	1.00043	standard
3.14308	0.4842	standard
3.14624	0.506929	standard
3.1509	0.710102	standard
3.15434	0.437757	standard
3.15717	0.317805	standard
3.1623	0.583025	standard
3.19292	0.0301876	standard
3.84389	0.579071	standard
3.85184	0.868492	standard
3.8598	0.577072	standard
2.85063	0.440406	standard
2.89552	0.0494444	standard
2.92482	0.557259	standard
2.92907	0.229767	standard
2.93264	0.351028	standard
2.93554	0.602042	standard
2.93949	0.33226	standard
2.94299	0.259957	standard
2.94666	0.720823	standard
2.96418	0.021649	standard
2.97496	0.0211742	standard
3.04846	0.603969	standard
3.05586	0.914952	standard
3.06334	0.613596	standard
3.12884	0.455916	standard
3.13972	1.00005	standard
3.14365	0.474626	standard
3.14643	0.502761	standard
3.15087	0.720078	standard
3.15408	0.44048	standard
3.1567	0.318824	standard
3.16152	0.612245	standard
3.19008	0.0299815	standard
3.84438	0.595068	standard
3.85186	0.896905	standard
3.85926	0.594409	standard
2.85062	0.454367	standard
2.89835	0.04211	standard
2.92557	0.582224	standard
2.92944	0.235557	standard
2.93295	0.363044	standard
2.93559	0.625665	standard
2.9393	0.34099	standard
2.9426	0.268229	standard
2.94596	0.739078	standard
2.96241	0.0210394	standard
2.97258	0.0203864	standard
3.04896	0.621087	standard
3.05585	0.939695	standard
3.06289	0.632009	standard
3.12858	0.467385	standard
3.14037	1.00067	standard
3.14406	0.465647	standard
3.14676	0.501167	standard
3.15077	0.721898	standard
3.15379	0.44488	standard
3.15638	0.319389	standard
3.16078	0.635735	standard
3.18754	0.0299431	standard
3.84488	0.614682	standard
3.85186	0.930518	standard
3.85876	0.613916	standard
2.8506	0.479432	standard
2.90268	0.032777	standard
2.9268	0.620406	standard
2.93024	0.248497	standard
2.93332	0.383839	standard
2.93564	0.657748	standard
2.9389	0.356942	standard
2.94188	0.276022	standard
2.94492	0.771379	standard
2.95955	0.0200438	standard
2.96852	0.0192008	standard
3.04975	0.65115	standard
3.05592	0.992225	standard
3.0621	0.663017	standard
3.12836	0.489396	standard
3.14142	1.00003	standard
3.14484	0.450122	standard
3.14705	0.496699	standard
3.15068	0.752775	standard
3.15346	0.448406	standard
3.15574	0.325412	standard
3.15955	0.671071	standard
3.18342	0.0295898	standard
3.84567	0.649781	standard
3.85186	0.974925	standard
3.85797	0.648763	standard
2.8506	0.484868	standard
2.9045	0.0292751	standard
2.9273	0.624293	standard
2.93053	0.250003	standard
2.93351	0.387071	standard
2.93569	0.674231	standard
2.93882	0.359332	standard
2.94158	0.280324	standard
2.94443	0.77691	standard
2.95837	0.01936	standard
2.96683	0.0184969	standard
3.05009	0.661955	standard
3.05592	1.00002	standard
3.0618	0.668333	standard
3.12831	0.493564	standard
3.14191	0.984988	standard
3.14515	0.437529	standard
3.14726	0.488944	standard
3.15064	0.762306	standard
3.15327	0.445085	standard
3.15546	0.321262	standard
3.15911	0.685228	standard
3.18165	0.0290456	standard
3.84596	0.65648	standard
3.85185	0.988676	standard
3.85767	0.655828	standard
2.8506	0.48542	standard
2.90611	0.026301	standard
2.92774	0.636852	standard
2.93084	0.249974	standard
2.93353	0.377136	standard
2.9358	0.66657	standard
2.9386	0.364487	standard
2.94141	0.280027	standard
2.94403	0.775517	standard
2.96534	0.0176806	standard
3.05039	0.66185	standard
3.05592	1.00002	standard
3.06151	0.667945	standard
3.12827	0.493319	standard
3.14231	0.963858	standard
3.14532	0.420934	standard
3.14748	0.475456	standard
3.15064	0.747498	standard
3.1532	0.439382	standard
3.15514	0.322034	standard
3.15861	0.682721	standard
3.18008	0.0282486	standard
3.84626	0.657947	standard
3.85186	0.995812	standard
3.85738	0.656693	standard
2.85059	0.485544	standard
2.90892	0.0227358	standard
2.92848	0.646902	standard
2.93134	0.249395	standard
2.93381	0.37969	standard
2.93585	0.671973	standard
2.93841	0.359954	standard
2.94088	0.273386	standard
2.94334	0.768841	standard
2.96267	0.0164486	standard
3.05088	0.65919	standard
3.05591	0.991999	standard
3.06101	0.665764	standard
3.12821	0.492022	standard
3.14301	0.923384	standard
3.14589	0.395029	standard
3.14767	0.457954	standard
3.15054	0.717203	standard
3.15292	0.426675	standard
3.15465	0.312608	standard
3.15787	0.68734	standard
3.17734	0.027523	standard
3.84675	0.658131	standard
3.85186	1.00067	standard
3.85688	0.656622	standard
2.85059	0.484252	standard
2.9131	0.0175862	standard
2.92972	0.656649	standard
2.93201	0.250364	standard
2.93418	0.377858	standard
2.9359	0.668134	standard
2.93801	0.3586	standard
2.94017	0.268222	standard
2.94225	0.75787	standard
2.9587	0.0145805	standard
3.05168	0.653702	standard
3.05592	0.997391	standard
3.06022	0.660238	standard
3.12788	0.494438	standard
3.1441	0.863461	standard
3.14647	0.353322	standard
3.14809	0.424148	standard
3.15045	0.71597	standard
3.15244	0.410931	standard
3.15402	0.297291	standard
3.15668	0.671073	standard
3.1732	0.0247253	standard
3.84755	0.656965	standard
3.85186	1.0009	standard
3.85609	0.654873	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

HEPES

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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