HEPES

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.02025
	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)
	Note 1	QM for shifts
	Note 2	28,28 and 24,25?26,27 and 30,31
	Note 3	ring protons exchange broadened
	Note 4	copied from bmse000202 and reprocessed

Sample description:

Compound	Type	Concentration
HEPES	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	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	3.052	-12.965	0	0	4.361	3.259	0	0
25	0	0	0	0	0	0	0	0	0	3.052	0	0	10.018	4.766	0	0
26	0	0	0	0	0	0	0	0	0	0	2.934	-13.37	0	0	12.302	6.822
27	0	0	0	0	0	0	0	0	0	0	0	2.934	0	0	1.801	11.842
28	0	0	0	0	0	0	0	0	0	0	0	0	3.851	-12.708	0	0
29	0	0	0	0	0	0	0	0	0	0	0	0	0	3.851	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
2.8507	0.402643	standard
2.92019	0.492748	standard
2.92527	0.221397	standard
2.92979	0.330052	standard
2.93327	0.520031	standard
2.93872	0.305982	standard
2.94314	0.255029	standard
2.94735	0.67838	standard
2.96924	0.025896	standard
2.9826	0.0260485	standard
3.02047	0.0288025	standard
3.04224	0.524289	standard
3.05141	0.801139	standard
3.0608	0.555859	standard
3.1367	1.00031	standard
3.14132	0.517264	standard
3.14478	0.526024	standard
3.15051	0.686435	standard
3.15471	0.430464	standard
3.15781	0.320812	standard
3.16382	0.561488	standard
3.19957	0.0310514	standard
3.82053	0.0135403	standard
3.84161	0.531112	standard
3.85097	0.795696	standard
3.86018	0.510105	standard
3.88134	0.0125891	standard
3.03128	1.0	standard
3.16304	0.433609	standard
3.47176	0.0881831	standard
3.73318	0.220781	standard
3.8761	0.2217	standard
3.98396	0.0985661	standard
2.736	0.187606	standard
2.8087	0.291191	standard
2.86226	0.311766	standard
2.97168	0.622176	standard
3.03052	1.0	standard
3.06089	0.991143	standard
3.1364	0.670406	standard
3.2177	0.254429	standard
3.2758	0.220375	standard
3.35135	0.130819	standard
3.62907	0.0430341	standard
3.76569	0.293645	standard
3.86293	0.34342	standard
3.94462	0.159235	standard
2.79115	0.278636	standard
2.85203	0.399918	standard
2.88004	0.379358	standard
2.93564	0.490907	standard
2.99463	0.851005	standard
3.01617	0.855484	standard
3.0447	0.886813	standard
3.06631	1.0	standard
3.08781	0.871552	standard
3.11767	0.836255	standard
3.19868	0.319646	standard
3.23095	0.302859	standard
3.29286	0.176838	standard
3.62739	0.0312201	standard
3.78529	0.351408	standard
3.85792	0.439893	standard
3.92255	0.219778	standard
2.80959	0.338122	standard
2.84964	0.430917	standard
2.86853	0.466234	standard
2.93165	0.522901	standard
2.99131	0.956683	standard
3.01296	0.846607	standard
3.04589	0.911033	standard
3.0683	1.0	standard
3.09421	0.956094	standard
3.10887	0.933875	standard
3.15099	0.52155	standard
3.19255	0.368066	standard
3.21492	0.350608	standard
3.23348	0.308467	standard
3.27422	0.207921	standard
3.65208	0.0285361	standard
3.79207	0.392957	standard
3.85651	0.501911	standard
3.91467	0.258707	standard
2.82412	0.331284	standard
2.85678	0.398394	standard
2.88069	0.437626	standard
2.93088	0.463885	standard
2.98891	0.855588	standard
3.01129	0.684269	standard
3.04685	0.787205	standard
3.06912	0.800984	standard
3.09981	1.00001	standard
3.15262	0.463869	standard
3.18787	0.360663	standard
3.2269	0.284501	standard
3.25943	0.20045	standard
3.67182	0.0223191	standard
3.79761	0.360687	standard
3.85556	0.468613	standard
3.90827	0.247383	standard
2.85562	0.361008	standard
2.88533	0.48207	standard
2.8932	0.476982	standard
2.90589	0.354781	standard
2.92048	0.533997	standard
2.93128	0.455689	standard
2.94623	0.373335	standard
2.96739	0.745428	standard
3.02305	0.524182	standard
3.05025	0.81702	standard
3.07887	0.728296	standard
3.11661	1.0	standard
3.13575	0.611624	standard
3.15266	0.610678	standard
3.16277	0.602028	standard
3.19058	0.397274	standard
3.19753	0.358149	standard
3.76054	0.015278	standard
3.82357	0.475505	standard
3.85211	0.6665	standard
3.87924	0.394496	standard
3.9431	0.0120221	standard
2.85143	0.363219	standard
2.90403	0.421305	standard
2.90633	0.423508	standard
2.91589	0.263993	standard
2.92872	0.468556	standard
2.93231	0.451431	standard
2.9428	0.319235	standard
2.95882	0.697552	standard
2.98853	0.0704025	standard
2.9918	0.0702291	standard
3.03276	0.497198	standard
3.05097	0.77923	standard
3.07	0.598242	standard
3.1252	1.00011	standard
3.14004	0.593234	standard
3.15165	0.648925	standard
3.15436	0.636988	standard
3.1778	0.44992	standard
3.7904	0.013566	standard
3.83251	0.482577	standard
3.85141	0.70313	standard
3.86964	0.436291	standard
3.9121	0.011592	standard
2.85094	0.371275	standard
2.91293	0.428892	standard
2.92073	0.229636	standard
2.93147	0.471485	standard
2.9408	0.302611	standard
2.95333	0.671596	standard
2.98605	0.0414586	standard
3.00592	0.0527241	standard
3.03751	0.491572	standard
3.05123	0.764486	standard
3.06541	0.552389	standard
3.13067	1.00011	standard
3.13707	0.568636	standard
3.1424	0.568835	standard
3.15134	0.671733	standard
3.17103	0.488342	standard
3.80542	0.013061	standard
3.83702	0.49226	standard
3.85114	0.728685	standard
3.86492	0.463062	standard
3.8968	0.0116732	standard
2.85078	0.384561	standard
2.91729	0.453739	standard
2.9235	0.219975	standard
2.93269	0.49099	standard
2.93961	0.300402	standard
2.945	0.258662	standard
2.94977	0.668432	standard
2.97607	0.0309321	standard
2.99215	0.032892	standard
3.01421	0.033287	standard
3.04036	0.505147	standard
3.05128	0.777703	standard
3.06263	0.545947	standard
3.07766	0.0910421	standard
3.13423	1.00029	standard
3.13965	0.543785	standard
3.14374	0.547277	standard
3.15083	0.678987	standard
3.15561	0.442641	standard
3.16676	0.526589	standard
3.81444	0.013143	standard
3.83973	0.509949	standard
3.85103	0.75989	standard
3.86205	0.482934	standard
3.8875	0.01204	standard
2.8507	0.402612	standard
2.92019	0.492755	standard
2.92527	0.221433	standard
2.92979	0.330098	standard
2.93327	0.520074	standard
2.93872	0.306016	standard
2.94314	0.255079	standard
2.94735	0.678382	standard
2.96924	0.025903	standard
2.9827	0.0260425	standard
3.02047	0.0288115	standard
3.04224	0.5243	standard
3.05141	0.801182	standard
3.0608	0.555871	standard
3.1367	1.00031	standard
3.14132	0.517324	standard
3.14478	0.526076	standard
3.15051	0.686493	standard
3.15471	0.430526	standard
3.1578	0.320874	standard
3.16382	0.561506	standard
3.19956	0.0310613	standard
3.82053	0.0135434	standard
3.84161	0.53111	standard
3.85097	0.795723	standard
3.86018	0.510105	standard
3.88145	0.012521	standard
2.85064	0.424537	standard
2.92226	0.522617	standard
2.92667	0.227611	standard
2.93049	0.341297	standard
2.93357	0.552331	standard
2.93813	0.318311	standard
2.94187	0.263501	standard
2.94556	0.700382	standard
2.9644	0.0231564	standard
2.97585	0.0226188	standard
3.02485	0.0267894	standard
3.04357	0.553509	standard
3.05142	0.844864	standard
3.05946	0.572643	standard
3.07855	0.0542971	standard
3.13002	0.446213	standard
3.13843	1.00005	standard
3.14251	0.494712	standard
3.14541	0.51098	standard
3.15034	0.691879	standard
3.15399	0.429012	standard
3.15681	0.317221	standard
3.16182	0.600601	standard
3.19243	0.0304373	standard
3.82488	0.0137535	standard
3.84295	0.55665	standard
3.85091	0.839679	standard
3.85885	0.544949	standard
3.87705	0.0137258	standard
2.85063	0.436342	standard
2.89372	0.0522536	standard
2.9231	0.542056	standard
2.92715	0.232399	standard
2.93074	0.345443	standard
2.93369	0.581654	standard
2.93782	0.326442	standard
2.94135	0.267328	standard
2.94482	0.714951	standard
2.96243	0.022256	standard
2.97318	0.0215051	standard
3.02671	0.0260993	standard
3.04411	0.569719	standard
3.05142	0.868436	standard
3.05897	0.581715	standard
3.07664	0.0483395	standard
3.12898	0.45299	standard
3.13918	1.00053	standard
3.14305	0.483484	standard
3.14572	0.505662	standard
3.15026	0.713529	standard
3.15373	0.427733	standard
3.15635	0.317954	standard
3.16098	0.620092	standard
3.1896	0.0302044	standard
3.82654	0.0140553	standard
3.84344	0.569511	standard
3.85092	0.863437	standard
3.85831	0.562662	standard
3.87528	0.0140724	standard
2.85062	0.450487	standard
2.89654	0.0444581	standard
2.92384	0.566487	standard
2.92753	0.240072	standard
2.93088	0.34983	standard
2.9338	0.586705	standard
2.93762	0.336193	standard
2.94093	0.272209	standard
2.94423	0.732622	standard
2.96075	0.0216451	standard
2.9707	0.0207744	standard
3.02818	0.0255287	standard
3.0446	0.583154	standard
3.05148	0.895795	standard
3.05852	0.602534	standard
3.07508	0.0441134	standard
3.12865	0.464306	standard
3.13982	1.00005	standard
3.14346	0.474924	standard
3.14604	0.50212	standard
3.15022	0.728665	standard
3.15358	0.430355	standard
3.1558	0.325658	standard
3.16024	0.644198	standard
3.18705	0.030209	standard
3.8281	0.0145343	standard
3.84389	0.591194	standard
3.85097	0.897445	standard
3.85781	0.579542	standard
3.87371	0.014544	standard
2.8506	0.474732	standard
2.90088	0.0343194	standard
2.92502	0.614246	standard
2.92834	0.250889	standard
2.93122	0.3625	standard
2.93391	0.627694	standard
2.93734	0.350311	standard
2.94021	0.284451	standard
2.94314	0.763524	standard
2.95789	0.020616	standard
2.96673	0.0195447	standard
3.03083	0.024848	standard
3.04534	0.613974	standard
3.05148	0.940582	standard
3.05773	0.627179	standard
3.07233	0.038023	standard
3.12839	0.485177	standard
3.14087	1.00102	standard
3.14407	0.458731	standard
3.14646	0.49564	standard
3.15008	0.744856	standard
3.15311	0.434863	standard
3.15522	0.327145	standard
3.15905	0.667231	standard
3.18293	0.0298565	standard
3.83065	0.0152985	standard
3.84468	0.621624	standard
3.85092	0.94735	standard
3.85707	0.61331	standard
3.87117	0.0153077	standard
2.8506	0.487554	standard
2.90271	0.031043	standard
2.92551	0.627736	standard
2.92863	0.257165	standard
2.93144	0.375602	standard
2.9339	0.634601	standard
2.93714	0.358926	standard
2.93991	0.288825	standard
2.94269	0.778172	standard
2.95661	0.0203511	standard
2.96505	0.0191318	standard
3.03191	0.0246125	standard
3.04568	0.636764	standard
3.05148	0.960633	standard
3.05743	0.639652	standard
3.07122	0.0360061	standard
3.12833	0.496778	standard
3.14137	1.00127	standard
3.1444	0.455951	standard
3.14655	0.494741	standard
3.15008	0.745678	standard
3.15291	0.441439	standard
3.15494	0.329629	standard
3.15856	0.704005	standard
3.18116	0.0297726	standard
3.83162	0.0155911	standard
3.84497	0.636484	standard
3.85092	0.965804	standard
3.85673	0.636553	standard
3.87009	0.0156989	standard
2.8506	0.499619	standard
2.90432	0.0284763	standard
2.92596	0.654938	standard
2.92893	0.261544	standard
2.93163	0.384348	standard
2.93395	0.660827	standard
2.93705	0.36676	standard
2.93958	0.293764	standard
2.94229	0.793788	standard
2.95552	0.0200833	standard
2.96356	0.0187829	standard
3.03289	0.024457	standard
3.04598	0.649667	standard
3.05149	0.988456	standard
3.05714	0.651627	standard
3.07021	0.0343541	standard
3.12828	0.508146	standard
3.14177	1.00151	standard
3.14473	0.44744	standard
3.14676	0.494519	standard
3.15004	0.767983	standard
3.15272	0.445849	standard
3.15466	0.332294	standard
3.15812	0.704693	standard
3.17959	0.029653	standard
3.8326	0.0159983	standard
3.84527	0.65079	standard
3.85091	0.998362	standard
3.85643	0.651391	standard
3.86911	0.0161093	standard
2.85059	0.506654	standard
2.90713	0.0239866	standard
2.92675	0.659715	standard
2.92943	0.2674	standard
2.93178	0.382926	standard
2.93401	0.672843	standard
2.93675	0.372268	standard
2.93908	0.294647	standard
2.94155	0.80074	standard
2.95365	0.0190077	standard
2.96088	0.017696	standard
3.03456	0.0234745	standard
3.04648	0.651528	standard
3.05149	1.00034	standard
3.0566	0.665562	standard
3.06851	0.0308611	standard
3.12822	0.513661	standard
3.14246	0.972231	standard
3.14513	0.422622	standard
3.14708	0.476985	standard
3.14999	0.769935	standard
3.15243	0.43893	standard
3.15432	0.325389	standard
3.15733	0.733644	standard
3.17683	0.028482	standard
3.83426	0.0161863	standard
3.84581	0.666949	standard
3.85092	0.998917	standard
3.85594	0.656776	standard
3.86744	0.016332	standard
2.85059	0.504394	standard
2.91131	0.0191031	standard
2.92789	0.664186	standard
2.93025	0.266101	standard
2.93215	0.381319	standard
2.93406	0.661314	standard
2.93635	0.364814	standard
2.93836	0.282707	standard
2.94051	0.782623	standard
2.95069	0.017136	standard
2.95682	0.0157509	standard
3.03721	0.0215342	standard
3.04732	0.650322	standard
3.05154	1.00017	standard
3.05586	0.664762	standard
3.06593	0.0258984	standard
3.12761	0.512395	standard
3.14361	0.906666	standard
3.14584	0.378015	standard
3.14748	0.439461	standard
3.14995	0.741175	standard
3.15207	0.422142	standard
3.1535	0.318041	standard
3.15614	0.719084	standard
3.17271	0.0263498	standard
3.83681	0.0161141	standard
3.84655	0.668824	standard
3.85086	0.998843	standard
3.85515	0.645454	standard
3.8649	0.0161753	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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