L-Arginine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00788
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
	Note 1	Copied from spin matrix of bmse000029.
	Note 2	Oscar Li

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17	18	19
13	1.719	-13.543	11.854	4.549	6.967	6.962	0
14	0	1.641	4.848	11.804	6.548	7.383	0
15	0	0	1.901	-14.659	0	0	6.298
16	0	0	0	1.917	0	0	6.356
17	0	0	0	0	3.236	-17.22	0
18	0	0	0	0	0	3.237	0
19	0	0	0	0	0	0	3.764

Spectra

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

PPM	Amplitude	Peak Type
1.57904	0.002991	standard
1.5937	0.0233766	standard
1.60789	0.0651975	standard
1.61245	0.0396957	standard
1.62159	0.104893	standard
1.62682	0.091281	standard
1.63449	0.133962	standard
1.64132	0.136875	standard
1.64714	0.131344	standard
1.65525	0.163561	standard
1.66025	0.0778142	standard
1.6684	0.137246	standard
1.67709	0.0614117	standard
1.68192	0.0697155	standard
1.69055	0.119173	standard
1.69718	0.0722673	standard
1.7039	0.148291	standard
1.71047	0.14365	standard
1.71795	0.124985	standard
1.72339	0.161457	standard
1.73299	0.0940814	standard
1.73635	0.126059	standard
1.74997	0.082995	standard
1.76415	0.0342536	standard
1.77888	0.00541612	standard
1.85605	0.0159297	standard
1.86839	0.0421367	standard
1.88552	0.196037	standard
1.88837	0.205502	standard
1.89777	0.33148	standard
1.90244	0.396539	standard
1.90992	0.295017	standard
1.91595	0.37105	standard
1.9222	0.265256	standard
1.93001	0.156257	standard
1.93464	0.13722	standard
1.95142	0.0298813	standard
1.9639	0.0107677	standard
3.22271	0.514219	standard
3.23657	1.0002	standard
3.25045	0.513927	standard
3.75132	0.26023	standard
3.76393	0.502707	standard
3.77651	0.260235	standard
1.20486	0.0229751	standard
1.35899	0.0587491	standard
1.39946	0.0606261	standard
1.50559	0.132882	standard
1.76516	0.983309	standard
1.83524	1.0	standard
2.09793	0.118602	standard
2.1806	0.103405	standard
2.26377	0.0479301	standard
2.68273	0.0153671	standard
2.78093	0.0213591	standard
2.87426	0.0274881	standard
3.08814	0.36046	standard
3.23447	0.673051	standard
3.38408	0.31538	standard
3.64658	0.212897	standard
3.76927	0.33842	standard
3.90878	0.145239	standard
1.36881	0.0366271	standard
1.47698	0.107937	standard
1.56054	0.197595	standard
1.61271	0.2161	standard
1.66782	0.407462	standard
1.7446	0.74301	standard
1.81277	0.993664	standard
1.82735	1.0	standard
1.90715	0.607058	standard
1.9556	0.288258	standard
2.03234	0.169433	standard
2.08967	0.130272	standard
2.14167	0.0711701	standard
2.87109	0.0122521	standard
2.918	0.0186991	standard
3.13295	0.467649	standard
3.23297	0.870478	standard
3.34171	0.446492	standard
3.67297	0.278278	standard
3.76819	0.420955	standard
3.8635	0.201774	standard
1.29175	0.00573113	standard
1.44906	0.0472953	standard
1.5314	0.145084	standard
1.59655	0.244941	standard
1.67991	0.45459	standard
1.74359	0.607206	standard
1.79878	0.745893	standard
1.82687	0.825056	standard
1.87352	0.664654	standard
1.95109	0.303266	standard
2.00218	0.205588	standard
2.04683	0.146261	standard
2.08048	0.0899842	standard
3.15647	0.518667	standard
3.23259	1.0	standard
3.31816	0.527057	standard
3.69291	0.316202	standard
3.76949	0.482602	standard
3.84035	0.238741	standard
1.33152	0.00669013	standard
1.47534	0.0501645	standard
1.54875	0.152695	standard
1.60769	0.255948	standard
1.61519	0.255606	standard
1.68013	0.43649	standard
1.7177	0.321127	standard
1.74398	0.584164	standard
1.79962	0.62406	standard
1.81798	0.641432	standard
1.83781	0.649471	standard
1.87317	0.6304	standard
1.9107	0.388882	standard
1.94645	0.307095	standard
1.99034	0.224654	standard
2.03235	0.142183	standard
2.0598	0.095588	standard
2.97871	0.00870113	standard
3.16513	0.514443	standard
3.2338	1.00001	standard
3.30976	0.539701	standard
3.69995	0.31704	standard
3.76811	0.485448	standard
3.83154	0.239235	standard
1.36559	0.007043	standard
1.44112	0.0140521	standard
1.49554	0.053515	standard
1.56231	0.159995	standard
1.61547	0.264256	standard
1.62725	0.267623	standard
1.68211	0.437359	standard
1.71113	0.309101	standard
1.74352	0.552767	standard
1.80652	0.491502	standard
1.82729	0.54842	standard
1.84497	0.521457	standard
1.87801	0.57249	standard
1.90874	0.355926	standard
1.94256	0.290929	standard
1.98101	0.237163	standard
2.02079	0.141293	standard
2.04332	0.101448	standard
3.17188	0.520103	standard
3.23426	1.0	standard
3.30313	0.550724	standard
3.70564	0.315845	standard
3.76767	0.494389	standard
3.82518	0.24266	standard
1.51359	0.011917	standard
1.54879	0.03133	standard
1.55856	0.0248984	standard
1.58139	0.073924	standard
1.59815	0.0633453	standard
1.61507	0.180342	standard
1.66126	0.326768	standard
1.69625	0.466826	standard
1.73063	0.331671	standard
1.76359	0.145076	standard
1.79473	0.0750899	standard
1.8273	0.0983171	standard
1.85935	0.349312	standard
1.89093	0.577331	standard
1.90674	0.231056	standard
1.9239	0.351965	standard
1.93044	0.32599	standard
1.96612	0.152343	standard
1.97167	0.143823	standard
2.00291	0.0171381	standard
3.20309	0.496206	standard
3.23655	1.0	standard
3.27104	0.529007	standard
3.73312	0.276449	standard
3.76449	0.50713	standard
3.79484	0.249062	standard
1.55938	0.0161914	standard
1.58344	0.0453852	standard
1.60583	0.0822872	standard
1.61299	0.0729614	standard
1.6269	0.142679	standard
1.63754	0.13131	standard
1.6497	0.183197	standard
1.66027	0.20319	standard
1.67416	0.197611	standard
1.68269	0.240178	standard
1.69797	0.198784	standard
1.70448	0.24457	standard
1.72674	0.200626	standard
1.74841	0.120003	standard
1.77036	0.0735101	standard
1.79354	0.0388453	standard
1.81671	0.0137581	standard
1.82531	0.0143931	standard
1.84765	0.0360021	standard
1.87347	0.322096	standard
1.89471	0.508847	standard
1.90783	0.221531	standard
1.92069	0.35718	standard
1.92829	0.289473	standard
1.94656	0.154996	standard
1.95029	0.149242	standard
1.97582	0.0199948	standard
1.99919	0.006578	standard
3.21381	0.516857	standard
3.23664	1.0	standard
3.25968	0.5113	standard
3.74312	0.261051	standard
3.76405	0.503154	standard
3.78477	0.260067	standard
1.56362	0.00305737	standard
1.58107	0.0211377	standard
1.59902	0.0572084	standard
1.61617	0.0948105	standard
1.62186	0.0838084	standard
1.63191	0.136588	standard
1.64031	0.135595	standard
1.64826	0.139796	standard
1.65755	0.180307	standard
1.66608	0.106437	standard
1.67428	0.164631	standard
1.68416	0.144125	standard
1.6912	0.128419	standard
1.70121	0.165712	standard
1.708	0.162677	standard
1.71886	0.126766	standard
1.72471	0.174659	standard
1.74063	0.120736	standard
1.75756	0.0782216	standard
1.77531	0.0355698	standard
1.79288	0.007033	standard
1.84439	0.013844	standard
1.86023	0.037661	standard
1.88179	0.260931	standard
1.89731	0.417394	standard
1.91154	0.255703	standard
1.91776	0.360198	standard
1.92454	0.279841	standard
1.93626	0.155571	standard
1.94037	0.14472	standard
1.96075	0.0249397	standard
1.977	0.00849845	standard
3.21933	0.514263	standard
3.23659	1.00029	standard
3.25393	0.514715	standard
3.74824	0.260644	standard
3.76395	0.502856	standard
3.77962	0.260379	standard
1.57909	0.00299525	standard
1.5937	0.0233767	standard
1.60789	0.0652005	standard
1.61245	0.0396867	standard
1.62159	0.104874	standard
1.62682	0.0912135	standard
1.63455	0.133773	standard
1.64132	0.136952	standard
1.64714	0.131351	standard
1.65524	0.163456	standard
1.66026	0.0777885	standard
1.66837	0.137582	standard
1.67715	0.0613512	standard
1.68192	0.0697766	standard
1.69055	0.119151	standard
1.69718	0.0722333	standard
1.7039	0.148172	standard
1.71048	0.144274	standard
1.71795	0.124997	standard
1.72339	0.161434	standard
1.73299	0.0940694	standard
1.73635	0.126055	standard
1.74998	0.082895	standard
1.76415	0.0342813	standard
1.77889	0.00541305	standard
1.85605	0.0159237	standard
1.86843	0.042158	standard
1.88552	0.19599	standard
1.88837	0.205454	standard
1.89777	0.331408	standard
1.90244	0.396464	standard
1.90992	0.294959	standard
1.91595	0.371	standard
1.9222	0.265223	standard
1.93001	0.15631	standard
1.93464	0.137164	standard
1.9514	0.0299053	standard
1.9639	0.0107667	standard
3.22272	0.514228	standard
3.23657	1.0002	standard
3.25045	0.51391	standard
3.75132	0.26022	standard
3.76393	0.502709	standard
3.7765	0.260172	standard
1.58894	0.00284104	standard
1.60195	0.024747	standard
1.61363	0.0701852	standard
1.61822	0.041193	standard
1.62497	0.112026	standard
1.62986	0.0963433	standard
1.63607	0.13297	standard
1.64182	0.138321	standard
1.64617	0.127057	standard
1.65349	0.151228	standard
1.66416	0.120829	standard
1.67554	0.0550961	standard
1.68385	0.0464357	standard
1.69513	0.105722	standard
1.70124	0.0709912	standard
1.70591	0.136849	standard
1.71224	0.132743	standard
1.71767	0.12473	standard
1.72255	0.154801	standard
1.72969	0.0941737	standard
1.73361	0.131181	standard
1.74495	0.086237	standard
1.75655	0.0332823	standard
1.76977	0.00451301	standard
1.86389	0.0180079	standard
1.874	0.045307	standard
1.8883	0.167551	standard
1.89267	0.18515	standard
1.89847	0.292722	standard
1.90365	0.405676	standard
1.91018	0.244729	standard
1.91463	0.382938	standard
1.92076	0.251365	standard
1.92562	0.15787	standard
1.93093	0.13174	standard
1.94516	0.0344301	standard
1.95531	0.0132728	standard
3.225	0.514543	standard
3.23656	1.00007	standard
3.24812	0.513707	standard
3.75342	0.260245	standard
3.7639	0.502657	standard
3.77441	0.260159	standard
1.59568	0.00263613	standard
1.60782	0.0258323	standard
1.61766	0.073194	standard
1.62213	0.0431862	standard
1.62734	0.116075	standard
1.63195	0.099303	standard
1.63691	0.133357	standard
1.6421	0.136987	standard
1.64537	0.125372	standard
1.65216	0.142466	standard
1.66108	0.112164	standard
1.67076	0.0492336	standard
1.67842	0.008366	standard
1.68876	0.0419203	standard
1.69851	0.0977676	standard
1.70424	0.0735331	standard
1.70739	0.129397	standard
1.71355	0.126904	standard
1.71752	0.12629	standard
1.72205	0.150668	standard
1.72764	0.0945323	standard
1.73168	0.132266	standard
1.73756	0.0450991	standard
1.74135	0.0868479	standard
1.75111	0.0331832	standard
1.76344	0.00385705	standard
1.8695	0.0205691	standard
1.87805	0.0484381	standard
1.89037	0.154218	standard
1.89588	0.19308	standard
1.899	0.276953	standard
1.90466	0.39495	standard
1.91351	0.381125	standard
1.91987	0.245853	standard
1.92838	0.128004	standard
1.9408	0.0379453	standard
1.94928	0.0157641	standard
3.22661	0.514409	standard
3.23655	1.00002	standard
3.2465	0.51383	standard
3.75491	0.260192	standard
3.7639	0.502588	standard
3.77293	0.260119	standard
1.59833	0.00253237	standard
1.6101	0.026333	standard
1.61922	0.0741729	standard
1.62366	0.0442827	standard
1.62824	0.117009	standard
1.63273	0.0999654	standard
1.63728	0.132844	standard
1.64217	0.137815	standard
1.64503	0.124885	standard
1.65159	0.139675	standard
1.65978	0.108314	standard
1.66887	0.0481535	standard
1.67676	0.00676316	standard
1.69075	0.0405822	standard
1.69983	0.0954085	standard
1.70798	0.125658	standard
1.71406	0.125545	standard
1.71744	0.125877	standard
1.72186	0.148224	standard
1.72686	0.0945028	standard
1.7309	0.131666	standard
1.73596	0.0451394	standard
1.7399	0.0851071	standard
1.74903	0.0331661	standard
1.76096	0.0035761	standard
1.8717	0.0219037	standard
1.87965	0.0500996	standard
1.89123	0.15	standard
1.89915	0.275681	standard
1.90522	0.383092	standard
1.91294	0.376877	standard
1.9196	0.251576	standard
1.9274	0.126843	standard
1.939	0.0397304	standard
1.94688	0.0170362	standard
3.22728	0.514141	standard
3.23654	1.0	standard
3.2458	0.513773	standard
3.7555	0.260127	standard
3.7639	0.502454	standard
3.77233	0.260039	standard
1.61209	0.0265468	standard
1.6206	0.0738166	standard
1.62499	0.0454617	standard
1.62902	0.116181	standard
1.6335	0.10014	standard
1.63756	0.131831	standard
1.6423	0.137001	standard
1.64473	0.125518	standard
1.65104	0.13677	standard
1.65868	0.106439	standard
1.66719	0.0467015	standard
1.69253	0.040084	standard
1.70102	0.0940958	standard
1.70852	0.123436	standard
1.71449	0.124549	standard
1.71737	0.125398	standard
1.72171	0.146101	standard
1.72618	0.09523	standard
1.73024	0.129617	standard
1.73472	0.0457797	standard
1.73862	0.0830652	standard
1.74715	0.0327392	standard
1.75883	0.00331067	standard
1.87366	0.0232613	standard
1.88106	0.051114	standard
1.89194	0.146059	standard
1.89915	0.289848	standard
1.90589	0.380847	standard
1.91227	0.379391	standard
1.9195	0.273447	standard
1.92654	0.125586	standard
1.93751	0.0413598	standard
1.9448	0.0185154	standard
3.22785	0.514123	standard
3.23654	1.0	standard
3.24521	0.513653	standard
3.75599	0.259989	standard
3.7639	0.50238	standard
3.77176	0.259911	standard
1.61541	0.0275014	standard
1.62295	0.0728363	standard
1.6272	0.0482949	standard
1.63036	0.115482	standard
1.63467	0.101143	standard
1.63794	0.132893	standard
1.64247	0.136751	standard
1.64418	0.127592	standard
1.6502	0.131212	standard
1.65675	0.101468	standard
1.66442	0.044528	standard
1.69541	0.0394538	standard
1.70302	0.0922262	standard
1.7094	0.119486	standard
1.71523	0.125036	standard
1.71724	0.125636	standard
1.72147	0.140785	standard
1.725	0.0964158	standard
1.7291	0.125497	standard
1.73251	0.0482736	standard
1.73644	0.0800785	standard
1.74397	0.0327435	standard
1.75542	0.00284638	standard
1.87692	0.0254149	standard
1.88337	0.0535702	standard
1.89044	0.0600109	standard
1.8932	0.14098	standard
1.89975	0.333257	standard
1.90652	0.382151	standard
1.91168	0.359337	standard
1.91843	0.294716	standard
1.92515	0.123464	standard
1.92795	0.0530931	standard
1.935	0.0441151	standard
1.94143	0.0212289	standard
3.22881	0.514691	standard
3.23654	1.0	standard
3.24423	0.513598	standard
3.75689	0.26007	standard
3.7639	0.502266	standard
3.77091	0.259712	standard
1.61675	0.0280761	standard
1.62395	0.0731971	standard
1.62808	0.0500552	standard
1.63089	0.114994	standard
1.63525	0.101903	standard
1.63812	0.13122	standard
1.64253	0.137185	standard
1.64391	0.129163	standard
1.64982	0.129611	standard
1.65594	0.0994023	standard
1.66323	0.0440034	standard
1.6966	0.0392442	standard
1.70383	0.0906662	standard
1.70981	0.118754	standard
1.71552	0.126461	standard
1.71714	0.125464	standard
1.72136	0.136699	standard
1.72454	0.0973892	standard
1.72859	0.122575	standard
1.73168	0.0495307	standard
1.7355	0.078992	standard
1.74268	0.0328516	standard
1.75404	0.00264656	standard
1.87824	0.0265293	standard
1.88434	0.0544991	standard
1.89093	0.0599562	standard
1.89369	0.138668	standard
1.90025	0.31647	standard
1.90677	0.34079	standard
1.91121	0.314684	standard
1.91792	0.270905	standard
1.92456	0.122984	standard
1.92737	0.0537422	standard
1.93401	0.0444401	standard
1.93997	0.0224144	standard
3.22921	0.514658	standard
3.23654	1.0	standard
3.24382	0.513474	standard
3.75728	0.26023	standard
3.76389	0.502157	standard
3.77055	0.260055	standard
1.61804	0.0287165	standard
1.62486	0.0720058	standard
1.63137	0.114684	standard
1.6357	0.103997	standard
1.63824	0.130244	standard
1.64262	0.137333	standard
1.64369	0.131349	standard
1.6495	0.129202	standard
1.65525	0.0986571	standard
1.66214	0.0435416	standard
1.69779	0.0391391	standard
1.70464	0.0894839	standard
1.71017	0.118015	standard
1.7158	0.128477	standard
1.71705	0.12733	standard
1.72124	0.134496	standard
1.72407	0.0994693	standard
1.72818	0.121068	standard
1.7347	0.0786548	standard
1.74149	0.0330019	standard
1.7528	0.00246417	standard
1.8795	0.0277482	standard
1.88523	0.0556761	standard
1.89149	0.0613126	standard
1.89409	0.136544	standard
1.90053	0.275212	standard
1.90723	0.302031	standard
1.91075	0.286548	standard
1.91245	0.239242	standard
1.91756	0.235821	standard
1.92406	0.122361	standard
1.92685	0.0548903	standard
1.93302	0.0466676	standard
1.93876	0.0235242	standard
3.22961	0.514857	standard
3.23654	1.0	standard
3.24348	0.51428	standard
3.75758	0.260106	standard
3.76389	0.502041	standard
3.77018	0.259832	standard
1.62017	0.0292454	standard
1.62637	0.0720169	standard
1.63229	0.110118	standard
1.63651	0.108589	standard
1.63854	0.126742	standard
1.6427	0.138557	standard
1.64892	0.125873	standard
1.65399	0.0961902	standard
1.66025	0.042796	standard
1.69967	0.0387558	standard
1.70594	0.0881711	standard
1.71079	0.117453	standard
1.71626	0.132374	standard
1.7168	0.130974	standard
1.7211	0.13223	standard
1.72738	0.115727	standard
1.73327	0.076624	standard
1.7394	0.0333041	standard
1.75072	0.00213904	standard
1.88158	0.0299651	standard
1.88678	0.0587371	standard
1.89226	0.0619103	standard
1.89488	0.132725	standard
1.90039	0.218595	standard
1.90244	0.205306	standard
1.90479	0.223335	standard
1.90806	0.280464	standard
1.90995	0.27554	standard
1.91319	0.230124	standard
1.91562	0.193996	standard
1.91764	0.191292	standard
1.9232	0.120843	standard
1.92598	0.057817	standard
1.93144	0.0487581	standard
1.93658	0.0258435	standard
3.2302	0.514643	standard
3.23654	1.0	standard
3.24283	0.513125	standard
3.75817	0.260248	standard
3.76389	0.501888	standard
3.76966	0.260018	standard
1.62339	0.0302248	standard
1.62871	0.0703	standard
1.63355	0.108369	standard
1.63891	0.123629	standard
1.64281	0.145303	standard
1.64788	0.123386	standard
1.65204	0.0926832	standard
1.65738	0.0415351	standard
1.70264	0.0388689	standard
1.70795	0.0854675	standard
1.71193	0.118381	standard
1.71692	0.145331	standard
1.72076	0.125184	standard
1.72192	0.123015	standard
1.7261	0.107597	standard
1.73106	0.0754665	standard
1.73633	0.0329748	standard
1.88475	0.0339198	standard
1.88908	0.0619173	standard
1.89365	0.0682169	standard
1.89597	0.127621	standard
1.90052	0.186951	standard
1.90454	0.307651	standard
1.90899	0.37869	standard
1.91344	0.304333	standard
1.91742	0.168799	standard
1.92198	0.119297	standard
1.92446	0.0666636	standard
1.92914	0.0501943	standard
1.93331	0.0303361	standard
3.23119	0.514715	standard
3.23654	1.0	standard
3.24184	0.512694	standard
3.75906	0.260344	standard
3.76389	0.501596	standard
3.76877	0.260071	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-Arginine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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