L-Arginine

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01332
	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	Processed by Kirsten Gasser

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	1.922	-13.827	6.08	3.556	6.042	6.042	0
14	0	1.896	11.242	6.08	6.042	6.042	0
15	0	0	1.726	-13.508	0	0	6.824
16	0	0	0	1.642	0	0	6.824
17	0	0	0	0	3.763	-12.4	0
18	0	0	0	0	0	3.763	0
19	0	0	0	0	0	0	3.234

Spectra

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

PPM	Amplitude	Peak Type
1.61508	0.0488046	standard
1.62217	0.0682463	standard
1.6248	0.082817	standard
1.63304	0.0940594	standard
1.63712	0.123065	standard
1.6438	0.137818	standard
1.64771	0.147373	standard
1.65457	0.146268	standard
1.6585	0.109656	standard
1.66513	0.0909348	standard
1.69529	0.0744296	standard
1.70678	0.152519	standard
1.71216	0.100552	standard
1.71808	0.129754	standard
1.72362	0.182528	standard
1.72901	0.102628	standard
1.73498	0.148334	standard
1.74034	0.0623729	standard
1.74617	0.111236	standard
1.75746	0.0606647	standard
1.85708	0.0192969	standard
1.86704	0.0487081	standard
1.8772	0.0607801	standard
1.87997	0.075611	standard
1.88432	0.0492563	standard
1.89001	0.184326	standard
1.89717	0.143558	standard
1.9	0.220695	standard
1.90675	0.309116	standard
1.91261	0.208716	standard
1.91684	0.326031	standard
1.92383	0.177408	standard
1.92684	0.155701	standard
1.93409	0.0827698	standard
1.93899	0.0426921	standard
1.94643	0.027594	standard
1.9497	0.017407	standard
1.95687	0.010227	standard
3.22318	0.254346	standard
3.23452	0.497661	standard
3.24586	0.254518	standard
3.75329	0.513793	standard
3.76334	1.00019	standard
3.77336	0.513839	standard
1.36296	0.0363751	standard
1.44886	0.0800231	standard
1.59119	0.296369	standard
1.67682	0.498077	standard
1.75912	1.0	standard
1.83277	0.879332	standard
2.0344	0.20737	standard
2.13364	0.0808481	standard
2.20198	0.0695493	standard
2.28222	0.0345551	standard
2.75296	0.00693512	standard
2.81892	0.00856712	standard
2.89093	0.0146791	standard
3.07424	0.180402	standard
3.23114	0.315155	standard
3.32685	0.102629	standard
3.38954	0.143006	standard
3.63601	0.369931	standard
3.76916	0.60575	standard
3.91758	0.253774	standard
4.11608	0.0143991	standard
1.47861	0.0936021	standard
1.52362	0.154884	standard
1.61663	0.445616	standard
1.66159	0.410444	standard
1.73883	0.881134	standard
1.77289	0.985115	standard
1.81225	1.0	standard
1.84481	0.780312	standard
1.87913	0.59423	standard
1.90137	0.616822	standard
1.95813	0.385772	standard
2.01813	0.291045	standard
2.06421	0.146725	standard
2.10835	0.108206	standard
2.15447	0.0646504	standard
3.01501	0.0194381	standard
3.12558	0.275133	standard
3.23178	0.526619	standard
3.34107	0.265001	standard
3.46898	0.0220471	standard
3.67635	0.664592	standard
3.76742	0.991545	standard
3.86569	0.474363	standard
1.45704	0.019192	standard
1.53072	0.11728	standard
1.56189	0.154216	standard
1.63294	0.411406	standard
1.67766	0.368367	standard
1.7169	0.696855	standard
1.78358	0.735905	standard
1.83057	0.530475	standard
1.85602	0.581678	standard
1.88023	0.476454	standard
1.91801	0.57142	standard
1.9582	0.236244	standard
1.9932	0.324182	standard
2.06182	0.0990847	standard
2.08957	0.069421	standard
3.15261	0.251719	standard
3.23218	0.523571	standard
3.31642	0.281558	standard
3.69467	0.66751	standard
3.76712	1.0	standard
3.83862	0.465012	standard
1.47946	0.020153	standard
1.54756	0.123732	standard
1.575	0.14814	standard
1.63922	0.381599	standard
1.68048	0.346881	standard
1.71401	0.598448	standard
1.75135	0.346069	standard
1.78508	0.464929	standard
1.85445	0.545593	standard
1.87248	0.486426	standard
1.91849	0.576343	standard
1.98314	0.331417	standard
2.04609	0.0942802	standard
2.06781	0.071019	standard
3.16179	0.243237	standard
3.23258	0.524624	standard
3.30794	0.278353	standard
3.70138	0.652869	standard
3.76666	1.0	standard
3.83011	0.457618	standard
1.43309	0.00822612	standard
1.49736	0.0222542	standard
1.51829	0.0231361	standard
1.56109	0.127281	standard
1.58625	0.144849	standard
1.62371	0.280853	standard
1.64513	0.358714	standard
1.67922	0.330341	standard
1.7115	0.511955	standard
1.7504	0.307632	standard
1.77806	0.333741	standard
1.81185	0.323561	standard
1.85812	0.531219	standard
1.91625	0.567156	standard
1.97461	0.337866	standard
2.03314	0.0906603	standard
2.05069	0.0721501	standard
3.16908	0.237869	standard
3.23276	0.513089	standard
3.30085	0.278584	standard
3.70699	0.63292	standard
3.76648	1.0	standard
3.82313	0.444409	standard
1.55012	0.0196282	standard
1.57844	0.0557481	standard
1.61561	0.133431	standard
1.64417	0.31378	standard
1.67869	0.388408	standard
1.70233	0.148992	standard
1.71835	0.265687	standard
1.75443	0.169338	standard
1.78626	0.0899503	standard
1.81037	0.0663731	standard
1.81797	0.0744361	standard
1.84625	0.140075	standard
1.85503	0.107131	standard
1.87618	0.330164	standard
1.88295	0.307935	standard
1.90732	0.405991	standard
1.94278	0.259755	standard
1.97454	0.0976346	standard
2.0038	0.0108991	standard
3.20158	0.242332	standard
3.23452	0.490481	standard
3.26844	0.263496	standard
3.73385	0.543941	standard
3.7638	1.00001	standard
3.793	0.484484	standard
1.58446	0.0307982	standard
1.6021	0.06974	standard
1.62853	0.12259	standard
1.64432	0.169294	standard
1.64857	0.179817	standard
1.66739	0.245267	standard
1.686	0.154609	standard
1.69386	0.18801	standard
1.71879	0.193139	standard
1.73746	0.0732906	standard
1.74476	0.148622	standard
1.76639	0.0872597	standard
1.78909	0.0623445	standard
1.8172	0.0216162	standard
1.83692	0.0354451	standard
1.86256	0.0910084	standard
1.87474	0.11812	standard
1.88228	0.241228	standard
1.89363	0.253378	standard
1.90178	0.290826	standard
1.91185	0.330126	standard
1.93124	0.258893	standard
1.95327	0.099105	standard
1.97391	0.013161	standard
1.99954	0.00416337	standard
3.21217	0.254069	standard
3.23458	0.497553	standard
3.25719	0.255907	standard
3.74344	0.516554	standard
3.76345	1.0001	standard
3.78331	0.513541	standard
1.60021	0.0387398	standard
1.61398	0.0732897	standard
1.62607	0.0776804	standard
1.6334	0.120153	standard
1.64426	0.148872	standard
1.64874	0.161205	standard
1.66067	0.16028	standard
1.66495	0.13018	standard
1.67582	0.116006	standard
1.68105	0.0972449	standard
1.69921	0.155387	standard
1.70435	0.117317	standard
1.71691	0.131816	standard
1.7223	0.180602	standard
1.73233	0.0827839	standard
1.73979	0.145707	standard
1.74966	0.0551299	standard
1.7562	0.0985867	standard
1.77348	0.0604206	standard
1.79702	0.00476333	standard
1.83701	0.0172462	standard
1.85184	0.0394047	standard
1.87124	0.0824364	standard
1.88581	0.249548	standard
1.89544	0.191543	standard
1.9006	0.346368	standard
1.91	0.335501	standard
1.915	0.267917	standard
1.92473	0.263113	standard
1.93915	0.0910169	standard
1.94353	0.090171	standard
1.95941	0.0165201	standard
1.9778	0.00582345	standard
3.21761	0.254361	standard
3.23455	0.497594	standard
3.25156	0.254732	standard
3.74835	0.514499	standard
3.76337	1.00045	standard
3.77836	0.51419	standard
1.60923	0.044877	standard
1.61829	0.0673847	standard
1.62063	0.0780275	standard
1.63151	0.0913811	standard
1.63574	0.120751	standard
1.64405	0.141167	standard
1.6483	0.15322	standard
1.6569	0.150181	standard
1.66122	0.117187	standard
1.66947	0.0961653	standard
1.68957	0.0774027	standard
1.70359	0.153886	standard
1.70911	0.105262	standard
1.71735	0.127205	standard
1.72311	0.18244	standard
1.73021	0.0942372	standard
1.73685	0.147403	standard
1.74392	0.0595092	standard
1.75021	0.106798	standard
1.76391	0.0604297	standard
1.78564	0.002321	standard
1.84905	0.0181101	standard
1.86096	0.0443295	standard
1.8732	0.0555653	standard
1.87652	0.0781244	standard
1.88091	0.0446638	standard
1.88854	0.208186	standard
1.9003	0.27798	standard
1.90307	0.236458	standard
1.90844	0.245831	standard
1.9116	0.260695	standard
1.91716	0.231093	standard
1.91976	0.237202	standard
1.92353	0.166104	standard
1.92543	0.178213	standard
1.92923	0.128801	standard
1.93773	0.0851032	standard
1.95127	0.0212751	standard
1.95251	0.0210294	standard
1.96507	0.00795601	standard
3.22093	0.254279	standard
3.23454	0.497359	standard
3.24814	0.254482	standard
3.75131	0.513903	standard
3.76334	1.00018	standard
3.77538	0.513888	standard
1.61508	0.0488216	standard
1.62217	0.0684605	standard
1.62485	0.0841544	standard
1.63304	0.0940217	standard
1.63712	0.12308	standard
1.6438	0.13785	standard
1.64771	0.147414	standard
1.65457	0.146311	standard
1.6585	0.109686	standard
1.66513	0.0909538	standard
1.69529	0.0744426	standard
1.70678	0.152547	standard
1.71216	0.100574	standard
1.71808	0.129777	standard
1.72362	0.182562	standard
1.72901	0.102618	standard
1.73499	0.148531	standard
1.74034	0.0624115	standard
1.74617	0.111247	standard
1.75749	0.0607369	standard
1.85708	0.0192989	standard
1.86704	0.0487109	standard
1.8772	0.0607941	standard
1.87997	0.075648	standard
1.88428	0.0492308	standard
1.89001	0.18436	standard
1.89717	0.143609	standard
1.9	0.220756	standard
1.90675	0.309197	standard
1.91261	0.208786	standard
1.91684	0.326107	standard
1.92383	0.177455	standard
1.92684	0.155739	standard
1.93409	0.0825804	standard
1.93899	0.042719	standard
1.9464	0.0280471	standard
1.94969	0.017459	standard
1.95687	0.0102299	standard
3.22318	0.254381	standard
3.23452	0.497724	standard
3.24586	0.254552	standard
3.75329	0.513852	standard
3.76334	1.00025	standard
3.77336	0.513925	standard
1.61914	0.0521499	standard
1.62494	0.0685954	standard
1.62771	0.0871061	standard
1.63423	0.0965193	standard
1.63805	0.121405	standard
1.64358	0.1375	standard
1.64723	0.14605	standard
1.65286	0.140377	standard
1.65638	0.105263	standard
1.66201	0.0872948	standard
1.69946	0.0728149	standard
1.70918	0.149489	standard
1.71427	0.0981794	standard
1.71883	0.131883	standard
1.72395	0.178726	standard
1.72827	0.108351	standard
1.73367	0.147841	standard
1.73786	0.0657185	standard
1.74326	0.113212	standard
1.75288	0.0609537	standard
1.86283	0.0204739	standard
1.87138	0.0527115	standard
1.88005	0.0654428	standard
1.88244	0.0737941	standard
1.88651	0.0544011	standard
1.89107	0.175201	standard
1.89948	0.23588	standard
1.90617	0.247262	standard
1.90781	0.260577	standard
1.91427	0.30028	standard
1.92284	0.210238	standard
1.93171	0.0817425	standard
1.93645	0.0485156	standard
1.94228	0.0344867	standard
1.94524	0.020022	standard
1.95124	0.012676	standard
3.22478	0.254005	standard
3.2345	0.497051	standard
3.24425	0.254031	standard
3.7547	0.51377	standard
3.76332	1.0	standard
3.77194	0.513752	standard
1.62072	0.0532794	standard
1.62611	0.0695721	standard
1.62884	0.0916203	standard
1.63464	0.0993126	standard
1.63834	0.124153	standard
1.64348	0.136569	standard
1.64702	0.144617	standard
1.65221	0.142847	standard
1.6555	0.103294	standard
1.66074	0.0861074	standard
1.70115	0.07222	standard
1.71016	0.147129	standard
1.71507	0.0975249	standard
1.71916	0.132535	standard
1.7241	0.176443	standard
1.72802	0.110309	standard
1.73311	0.14729	standard
1.73694	0.066948	standard
1.7421	0.113829	standard
1.75104	0.061121	standard
1.86511	0.0209829	standard
1.87309	0.0545392	standard
1.88119	0.0676852	standard
1.88343	0.0731651	standard
1.88733	0.0574061	standard
1.8915	0.171426	standard
1.89528	0.0751119	standard
1.89959	0.214918	standard
1.90558	0.241342	standard
1.90845	0.213392	standard
1.91362	0.305506	standard
1.91704	0.191848	standard
1.92208	0.195871	standard
1.92518	0.10557	standard
1.93075	0.0805774	standard
1.93532	0.0514871	standard
1.94065	0.0379357	standard
1.9435	0.0211439	standard
1.94896	0.013743	standard
3.22544	0.254342	standard
3.23448	0.4971	standard
3.24358	0.254239	standard
3.75529	0.51385	standard
3.76332	1.0	standard
3.77135	0.513832	standard
1.62211	0.0543246	standard
1.62708	0.0699737	standard
1.62967	0.0909213	standard
1.63522	0.0988646	standard
1.63865	0.123337	standard
1.64341	0.134667	standard
1.64672	0.141511	standard
1.65158	0.138147	standard
1.65474	0.101949	standard
1.65955	0.0852681	standard
1.70263	0.071702	standard
1.71106	0.145517	standard
1.71582	0.097087	standard
1.71949	0.133407	standard
1.72418	0.173727	standard
1.72781	0.111907	standard
1.73265	0.146571	standard
1.73607	0.0687253	standard
1.74107	0.113725	standard
1.74943	0.0613675	standard
1.86709	0.0214619	standard
1.87461	0.0562543	standard
1.88218	0.0698801	standard
1.88427	0.0727837	standard
1.88803	0.0603904	standard
1.89184	0.168984	standard
1.89548	0.0754647	standard
1.89933	0.191526	standard
1.90151	0.115844	standard
1.90527	0.205765	standard
1.90941	0.190659	standard
1.91279	0.228162	standard
1.91375	0.222166	standard
1.91724	0.186549	standard
1.92209	0.175139	standard
1.92483	0.102817	standard
1.93	0.0806025	standard
1.93431	0.0538515	standard
1.93929	0.0410388	standard
1.94204	0.0221803	standard
1.94708	0.0147404	standard
3.22598	0.253847	standard
3.23448	0.497044	standard
3.24298	0.254306	standard
3.75579	0.513839	standard
3.76332	1.0	standard
3.77085	0.513821	standard
1.62439	0.0567043	standard
1.62873	0.0706271	standard
1.63135	0.0980494	standard
1.63581	0.104838	standard
1.63905	0.125879	standard
1.6433	0.13502	standard
1.64637	0.145516	standard
1.65059	0.142058	standard
1.65345	0.0985733	standard
1.65767	0.0826078	standard
1.70511	0.0710112	standard
1.7125	0.141521	standard
1.71694	0.0962757	standard
1.72002	0.133734	standard
1.72439	0.169614	standard
1.72743	0.115802	standard
1.73187	0.145752	standard
1.73478	0.0709938	standard
1.73939	0.113721	standard
1.74676	0.0617947	standard
1.87046	0.022369	standard
1.8771	0.0581578	standard
1.88383	0.0742942	standard
1.8857	0.0719165	standard
1.88918	0.0657324	standard
1.89243	0.162351	standard
1.89579	0.0776743	standard
1.8991	0.178681	standard
1.90423	0.207747	standard
1.90809	0.110986	standard
1.9108	0.287236	standard
1.91478	0.181136	standard
1.91754	0.217396	standard
1.92176	0.166457	standard
1.92412	0.0999351	standard
1.9256	0.0857226	standard
1.92868	0.0795666	standard
1.92973	0.0738839	standard
1.93267	0.0587629	standard
1.93699	0.0467805	standard
1.9395	0.0241297	standard
1.94391	0.0165543	standard
3.22693	0.254377	standard
3.23446	0.497617	standard
3.24209	0.254178	standard
3.75661	0.512888	standard
3.76332	1.0	standard
3.77003	0.512872	standard
1.62528	0.0572758	standard
1.62942	0.0710407	standard
1.63193	0.0975932	standard
1.63613	0.103266	standard
1.63927	0.126559	standard
1.6432	0.136537	standard
1.64616	0.142096	standard
1.6502	0.139483	standard
1.65285	0.098511	standard
1.65688	0.0819004	standard
1.7062	0.0706713	standard
1.71319	0.140422	standard
1.71744	0.096407	standard
1.72025	0.133519	standard
1.72441	0.167037	standard
1.72727	0.115739	standard
1.73157	0.145496	standard
1.7342	0.072622	standard
1.73862	0.113942	standard
1.74567	0.0618745	standard
1.87185	0.0227821	standard
1.87816	0.059677	standard
1.88452	0.076988	standard
1.88623	0.0721565	standard
1.88963	0.0685188	standard
1.89268	0.160284	standard
1.8959	0.0787538	standard
1.89898	0.176483	standard
1.90419	0.206279	standard
1.91062	0.259816	standard
1.91512	0.183845	standard
1.91742	0.194482	standard
1.9216	0.164525	standard
1.924	0.0977315	standard
1.92536	0.0874722	standard
1.92817	0.079842	standard
1.92926	0.0749771	standard
1.93203	0.0611433	standard
1.93612	0.0491821	standard
1.9384	0.0254934	standard
1.94262	0.0173733	standard
3.22732	0.254355	standard
3.23446	0.497692	standard
3.24169	0.254126	standard
3.75698	0.513853	standard
3.76332	1.0	standard
3.76966	0.513838	standard
1.62617	0.058043	standard
1.63	0.071064	standard
1.63251	0.10024	standard
1.63643	0.106021	standard
1.63938	0.130772	standard
1.64321	0.135319	standard
1.64594	0.139643	standard
1.64975	0.140992	standard
1.65237	0.0965906	standard
1.65619	0.0811985	standard
1.70709	0.0703292	standard
1.71374	0.136633	standard
1.71792	0.0965313	standard
1.72045	0.133964	standard
1.7245	0.166332	standard
1.72717	0.116937	standard
1.73126	0.144482	standard
1.73379	0.0729821	standard
1.73802	0.113604	standard
1.74465	0.0619039	standard
1.87309	0.0231187	standard
1.87908	0.0611531	standard
1.88513	0.0778993	standard
1.88684	0.0713653	standard
1.89001	0.070858	standard
1.89291	0.15831	standard
1.89599	0.0802932	standard
1.89886	0.175841	standard
1.90377	0.1759	standard
1.90962	0.210774	standard
1.91143	0.182527	standard
1.91541	0.207013	standard
1.91769	0.176165	standard
1.9215	0.16098	standard
1.92382	0.0975468	standard
1.92507	0.0887731	standard
1.92778	0.080186	standard
1.92887	0.0773081	standard
1.93144	0.0627351	standard
1.93526	0.0519104	standard
1.93754	0.0259752	standard
1.94143	0.0181936	standard
3.22772	0.2545	standard
3.23446	0.497836	standard
3.2413	0.25425	standard
3.75728	0.513738	standard
3.76332	1.0	standard
3.76936	0.513747	standard
1.62766	0.0591272	standard
1.63108	0.0723438	standard
1.63337	0.101727	standard
1.63696	0.107961	standard
1.63969	0.128116	standard
1.64312	0.131877	standard
1.64569	0.143908	standard
1.64905	0.135465	standard
1.65149	0.0957948	standard
1.6549	0.0802918	standard
1.70878	0.0707233	standard
1.71477	0.137243	standard
1.71864	0.0965958	standard
1.72085	0.135095	standard
1.72462	0.162098	standard
1.72697	0.11874	standard
1.73072	0.141601	standard
1.73289	0.0752138	standard
1.73688	0.11096	standard
1.74289	0.0622257	standard
1.87522	0.0238721	standard
1.88072	0.0635459	standard
1.88619	0.0814794	standard
1.88773	0.0711264	standard
1.89069	0.0751019	standard
1.89325	0.155893	standard
1.8962	0.0842769	standard
1.89868	0.17132	standard
1.9032	0.165665	standard
1.90699	0.0914749	standard
1.90858	0.165771	standard
1.91231	0.162841	standard
1.91431	0.112017	standard
1.9157	0.168793	standard
1.91795	0.167043	standard
1.92134	0.161177	standard
1.92339	0.0959732	standard
1.92477	0.0896263	standard
1.92695	0.0794017	standard
1.92815	0.0789803	standard
1.9304	0.0673066	standard
1.93389	0.0562842	standard
1.93597	0.0277389	standard
1.93945	0.0196521	standard
3.22831	0.254358	standard
3.23446	0.497601	standard
3.2407	0.254085	standard
3.75785	0.512398	standard
3.76332	1.0	standard
3.76877	0.513927	standard
1.62994	0.0614877	standard
1.63275	0.0735842	standard
1.63478	0.108403	standard
1.6377	0.113902	standard
1.64003	0.132385	standard
1.64293	0.130635	standard
1.64517	0.140952	standard
1.64802	0.130926	standard
1.65011	0.0925941	standard
1.65292	0.078225	standard
1.71126	0.0698763	standard
1.71632	0.130207	standard
1.71974	0.0962714	standard
1.72148	0.132883	standard
1.72476	0.154496	standard
1.72667	0.12157	standard
1.72993	0.139962	standard
1.7317	0.0778243	standard
1.73514	0.112243	standard
1.74021	0.0619749	standard
1.87849	0.0246414	standard
1.88315	0.0684449	standard
1.88781	0.0860429	standard
1.88911	0.0695882	standard
1.89169	0.0830232	standard
1.89376	0.151107	standard
1.89632	0.0880994	standard
1.89836	0.167107	standard
1.90226	0.157611	standard
1.90686	0.141638	standard
1.90878	0.0709074	standard
1.91165	0.111083	standard
1.91355	0.148494	standard
1.91646	0.15737	standard
1.91828	0.160124	standard
1.92118	0.157452	standard
1.92289	0.0954317	standard
1.92414	0.0929676	standard
1.92597	0.0799891	standard
1.92697	0.08502	standard
1.92886	0.074352	standard
1.93177	0.0642201	standard
1.9335	0.0307157	standard
1.93648	0.0218779	standard
3.22921	0.254285	standard
3.23446	0.497755	standard
3.23971	0.25429	standard
3.75866	0.513679	standard
3.76332	1.0	standard
3.76798	0.513693	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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