L-Arginine

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01629
	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 Lillie Talon

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	-11.065	7.382	10.519	6.697	6.773	0
14	0	1.647	7.747	5.316	7.243	7.298	0
15	0	0	1.906	-9.504	0	0	5.869
16	0	0	0	1.92	0	0	6.045
17	0	0	0	0	3.234	-0.293	0
18	0	0	0	0	0	3.234	0
19	0	0	0	0	0	0	3.763

Spectra

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

PPM	Amplitude	Peak Type
1.61279	0.0271176	standard
1.62491	0.086196	standard
1.63165	0.0711641	standard
1.63498	0.120418	standard
1.63687	0.120076	standard
1.6432	0.163395	standard
1.64678	0.127471	standard
1.6537	0.193777	standard
1.65471	0.191728	standard
1.66539	0.154088	standard
1.67733	0.055182	standard
1.68396	0.0470765	standard
1.6955	0.107707	standard
1.70082	0.0773358	standard
1.70783	0.1309	standard
1.71294	0.168208	standard
1.71921	0.104261	standard
1.7247	0.17927	standard
1.73081	0.0969397	standard
1.73605	0.0823143	standard
1.74272	0.0861141	standard
1.75418	0.0348973	standard
1.87732	0.027407	standard
1.89312	0.167561	standard
1.89802	0.202384	standard
1.90549	0.373841	standard
1.90757	0.377586	standard
1.91513	0.431905	standard
1.91735	0.359424	standard
1.92464	0.280665	standard
1.9344	0.135803	standard
1.94035	0.0546948	standard
1.95026	0.0222968	standard
3.22289	0.548116	standard
3.23451	1.00058	standard
3.24615	0.547449	standard
3.75332	0.27891	standard
3.76321	0.537972	standard
3.7731	0.278719	standard
1.22946	0.0214481	standard
1.33043	0.0474491	standard
1.37873	0.0524351	standard
1.49334	0.139501	standard
1.83788	1.0	standard
1.89338	0.646143	standard
2.15506	0.0970772	standard
2.24909	0.0402191	standard
2.59753	0.00862112	standard
2.70148	0.0129901	standard
2.75365	0.0158511	standard
2.86732	0.0229341	standard
3.0776	0.305383	standard
3.22821	0.630969	standard
3.39618	0.265915	standard
3.51778	0.0547211	standard
3.63725	0.195159	standard
3.76848	0.309185	standard
3.91205	0.134611	standard
1.3883	0.042265	standard
1.44801	0.071652	standard
1.49184	0.109984	standard
1.55603	0.218708	standard
1.58077	0.213295	standard
1.67125	0.488921	standard
1.77475	0.764987	standard
1.82808	1.0	standard
1.96745	0.407325	standard
2.03485	0.14422	standard
2.07681	0.134981	standard
2.13463	0.0706941	standard
2.8336	0.00944312	standard
2.90952	0.016852	standard
3.127	0.49111	standard
3.22981	0.971804	standard
3.34577	0.4608	standard
3.5282	0.0210881	standard
3.67487	0.308356	standard
3.76654	0.471971	standard
3.86154	0.223032	standard
1.46565	0.049551	standard
1.50563	0.073196	standard
1.54705	0.138016	standard
1.58983	0.232059	standard
1.61398	0.226974	standard
1.67679	0.429552	standard
1.75966	0.544968	standard
1.82337	0.723178	standard
1.8751	0.75382	standard
1.95654	0.419283	standard
2.038	0.139228	standard
2.07571	0.0834614	standard
2.98962	0.0112851	standard
3.15277	0.495461	standard
3.23162	1.00001	standard
3.31909	0.510599	standard
3.69513	0.321414	standard
3.76543	0.490269	standard
3.83599	0.236448	standard
1.37377	0.00645313	standard
1.49068	0.051149	standard
1.52626	0.075413	standard
1.56421	0.14739	standard
1.60057	0.22342	standard
1.62197	0.237163	standard
1.67494	0.373507	standard
1.7154	0.265356	standard
1.75411	0.470986	standard
1.82533	0.644857	standard
1.87844	0.667414	standard
1.95289	0.422331	standard
2.02488	0.135925	standard
2.05606	0.0886132	standard
3.01303	0.00976913	standard
3.16189	0.500718	standard
3.23231	1.0	standard
3.3101	0.517697	standard
3.70196	0.316993	standard
3.76535	0.494242	standard
3.82779	0.237068	standard
1.40422	0.00681213	standard
1.51022	0.0531051	standard
1.54336	0.0791982	standard
1.57731	0.157558	standard
1.60983	0.220402	standard
1.62966	0.245189	standard
1.67536	0.346926	standard
1.6932	0.352739	standard
1.72002	0.274749	standard
1.75035	0.394652	standard
1.82978	0.538758	standard
1.85258	0.402442	standard
1.88557	0.662764	standard
1.94934	0.43539	standard
2.01428	0.13626	standard
2.04086	0.0950771	standard
3.028	0.00831812	standard
3.16901	0.510331	standard
3.23301	1.00001	standard
3.30282	0.527808	standard
3.70745	0.313709	standard
3.76528	0.504691	standard
3.82117	0.244115	standard
1.53587	0.0125712	standard
1.5713	0.049703	standard
1.59042	0.0595012	standard
1.60718	0.101159	standard
1.62507	0.222099	standard
1.64365	0.128511	standard
1.6598	0.402137	standard
1.69516	0.371248	standard
1.73597	0.253716	standard
1.75783	0.0915498	standard
1.7695	0.104278	standard
1.79043	0.0880891	standard
1.82152	0.0581258	standard
1.86421	0.369338	standard
1.89704	0.601865	standard
1.92856	0.477944	standard
1.96449	0.143869	standard
1.97339	0.12754	standard
2.01967	0.00898325	standard
3.20067	0.559511	standard
3.23466	1.0	standard
3.26936	0.534663	standard
3.73412	0.283371	standard
3.76351	0.541458	standard
3.7925	0.279021	standard
1.57589	0.0187181	standard
1.59943	0.0656819	standard
1.61266	0.0649581	standard
1.62244	0.114518	standard
1.63567	0.195324	standard
1.64587	0.126563	standard
1.65892	0.29844	standard
1.68231	0.286836	standard
1.69926	0.17528	standard
1.706	0.232868	standard
1.72133	0.113153	standard
1.73082	0.188166	standard
1.74399	0.0894051	standard
1.75321	0.089512	standard
1.76693	0.08613	standard
1.78926	0.0367209	standard
1.84806	0.0181614	standard
1.87913	0.342975	standard
1.90079	0.599577	standard
1.91228	0.229855	standard
1.92181	0.458606	standard
1.93214	0.27741	standard
1.94652	0.155141	standard
1.95299	0.138811	standard
1.9844	0.0117411	standard
3.21153	0.554907	standard
3.23461	1.00012	standard
3.25781	0.544449	standard
3.74359	0.281514	standard
3.76331	0.543836	standard
3.78293	0.281154	standard
1.59476	0.0225729	standard
1.61265	0.0753476	standard
1.62257	0.067228	standard
1.62915	0.118241	standard
1.63984	0.177782	standard
1.64635	0.122077	standard
1.65697	0.250809	standard
1.66728	0.0951234	standard
1.6742	0.195863	standard
1.68472	0.132398	standard
1.69177	0.135621	standard
1.70326	0.14597	standard
1.70942	0.167093	standard
1.72013	0.107323	standard
1.72786	0.179938	standard
1.73723	0.0918797	standard
1.74466	0.0846344	standard
1.7549	0.085045	standard
1.77192	0.0351787	standard
1.86248	0.0205871	standard
1.88733	0.263047	standard
1.90359	0.588912	standard
1.91888	0.451408	standard
1.92833	0.278498	standard
1.93723	0.164484	standard
1.94341	0.138675	standard
1.95153	0.0431298	standard
1.96711	0.0150838	standard
3.21717	0.549714	standard
3.23456	1.0	standard
3.25199	0.544969	standard
3.74844	0.280049	standard
3.76325	0.541193	standard
3.77802	0.280051	standard
1.60566	0.0252873	standard
1.62011	0.0819655	standard
1.62812	0.0695373	standard
1.63261	0.119357	standard
1.63428	0.118455	standard
1.64197	0.169626	standard
1.64664	0.124772	standard
1.65533	0.217027	standard
1.66899	0.168564	standard
1.67716	0.0621313	standard
1.68324	0.0676726	standard
1.69111	0.114193	standard
1.69715	0.0798193	standard
1.70598	0.13598	standard
1.71167	0.166262	standard
1.71955	0.105729	standard
1.72594	0.179044	standard
1.73333	0.0948811	standard
1.7395	0.08308	standard
1.74761	0.0855087	standard
1.76127	0.0349967	standard
1.87139	0.0239879	standard
1.89042	0.191968	standard
1.89386	0.205198	standard
1.90545	0.512022	standard
1.91701	0.423893	standard
1.92604	0.277586	standard
1.93149	0.167814	standard
1.93793	0.137306	standard
1.94483	0.0491523	standard
1.95693	0.0187504	standard
3.22058	0.550345	standard
3.23452	1.00019	standard
3.24851	0.545425	standard
3.75134	0.280189	standard
3.76322	0.541002	standard
3.77506	0.280102	standard
1.61279	0.0271164	standard
1.62491	0.0861939	standard
1.63165	0.0711762	standard
1.63498	0.120427	standard
1.63687	0.120085	standard
1.6432	0.163411	standard
1.64678	0.127484	standard
1.6537	0.193804	standard
1.65471	0.191756	standard
1.66539	0.154095	standard
1.67738	0.05515	standard
1.68396	0.0471187	standard
1.6955	0.10772	standard
1.70082	0.0773488	standard
1.70783	0.130917	standard
1.71294	0.168225	standard
1.71921	0.104257	standard
1.72469	0.178893	standard
1.7308	0.0969965	standard
1.73605	0.0823314	standard
1.74272	0.0861191	standard
1.75418	0.0348982	standard
1.87732	0.02741	standard
1.89309	0.167368	standard
1.89802	0.202321	standard
1.90549	0.373859	standard
1.90757	0.377627	standard
1.91513	0.431947	standard
1.91734	0.359479	standard
1.92464	0.280679	standard
1.9344	0.136034	standard
1.94035	0.0547011	standard
1.95026	0.0222948	standard
3.22288	0.547785	standard
3.23451	1.00058	standard
3.24615	0.547449	standard
3.75332	0.278912	standard
3.76321	0.537961	standard
3.77311	0.278735	standard
1.61785	0.0285791	standard
1.62823	0.0898781	standard
1.63668	0.121788	standard
1.63855	0.122292	standard
1.64396	0.159831	standard
1.64687	0.129997	standard
1.65263	0.181696	standard
1.65404	0.178834	standard
1.6628	0.147087	standard
1.67315	0.0501396	standard
1.68875	0.0424999	standard
1.6987	0.106675	standard
1.70347	0.0774787	standard
1.70916	0.127467	standard
1.71373	0.1713	standard
1.71905	0.103315	standard
1.72378	0.179738	standard
1.72902	0.0992961	standard
1.73357	0.08204	standard
1.73924	0.087576	standard
1.74907	0.0349733	standard
1.88157	0.0307118	standard
1.89505	0.155709	standard
1.90084	0.23534	standard
1.90554	0.326837	standard
1.90912	0.326915	standard
1.9144	0.39103	standard
1.92386	0.314958	standard
1.92882	0.0832959	standard
1.932	0.134705	standard
1.93721	0.0600974	standard
1.94559	0.0259297	standard
3.22452	0.547404	standard
3.23449	1.00034	standard
3.24449	0.547108	standard
3.7547	0.278548	standard
3.7632	0.537227	standard
3.77166	0.278382	standard
1.61983	0.0291242	standard
1.62953	0.0914963	standard
1.63737	0.121693	standard
1.63919	0.123001	standard
1.64424	0.158411	standard
1.64686	0.130939	standard
1.65218	0.176392	standard
1.65372	0.173157	standard
1.66178	0.143319	standard
1.67141	0.0488883	standard
1.69074	0.0416877	standard
1.7	0.106242	standard
1.70453	0.0776379	standard
1.7097	0.126677	standard
1.71408	0.171633	standard
1.71894	0.102736	standard
1.72343	0.18028	standard
1.72832	0.100596	standard
1.73253	0.0814147	standard
1.73784	0.087348	standard
1.74704	0.0350042	standard
1.88328	0.0322593	standard
1.89584	0.151315	standard
1.90371	0.277366	standard
1.90565	0.314606	standard
1.90977	0.321873	standard
1.91383	0.354921	standard
1.91546	0.346907	standard
1.92336	0.34247	standard
1.92843	0.0821458	standard
1.93103	0.134867	standard
1.93595	0.0624722	standard
1.94376	0.027731	standard
3.22518	0.546037	standard
3.23451	1.00093	standard
3.24382	0.545801	standard
3.7553	0.278077	standard
3.7632	0.535851	standard
3.77114	0.277891	standard
1.62151	0.0298529	standard
1.63068	0.0938535	standard
1.63796	0.123744	standard
1.63974	0.124584	standard
1.64449	0.158774	standard
1.64685	0.133413	standard
1.65183	0.175109	standard
1.6534	0.171115	standard
1.66085	0.141011	standard
1.66987	0.0485187	standard
1.69242	0.0415122	standard
1.70112	0.105992	standard
1.70543	0.078511	standard
1.71019	0.127093	standard
1.7143	0.175681	standard
1.71888	0.102726	standard
1.72311	0.181966	standard
1.72771	0.101928	standard
1.73168	0.0829817	standard
1.73661	0.0899053	standard
1.74526	0.0353593	standard
1.88474	0.0341173	standard
1.89436	0.0937308	standard
1.89652	0.149985	standard
1.90361	0.307658	standard
1.90567	0.313732	standard
1.91037	0.331511	standard
1.91329	0.33912	standard
1.91533	0.323525	standard
1.92279	0.343871	standard
1.93023	0.135709	standard
1.93485	0.0656972	standard
1.94213	0.0296179	standard
3.22574	0.551145	standard
3.23451	1.001	standard
3.24323	0.550549	standard
3.75579	0.28055	standard
3.76318	0.540904	standard
3.77065	0.280254	standard
1.62439	0.0306094	standard
1.63252	0.0953777	standard
1.6389	0.123882	standard
1.64066	0.125909	standard
1.64484	0.158638	standard
1.64685	0.13536	standard
1.65124	0.16812	standard
1.65281	0.16401	standard
1.65932	0.137191	standard
1.6674	0.0468608	standard
1.6953	0.0405817	standard
1.70299	0.10386	standard
1.70697	0.0783898	standard
1.71104	0.125457	standard
1.71475	0.1762	standard
1.71877	0.101467	standard
1.72257	0.18167	standard
1.72669	0.103608	standard
1.73018	0.0822978	standard
1.7346	0.0892445	standard
1.74228	0.0353003	standard
1.88713	0.0366972	standard
1.89562	0.0972991	standard
1.89768	0.144108	standard
1.90466	0.340032	standard
1.90562	0.333778	standard
1.91156	0.36857	standard
1.91219	0.371076	standard
1.91418	0.252813	standard
1.91567	0.231948	standard
1.91733	0.208761	standard
1.92223	0.278417	standard
1.92884	0.136927	standard
1.93304	0.0691012	standard
1.93956	0.0322256	standard
3.22673	0.548486	standard
3.23446	1.0	standard
3.24225	0.546885	standard
3.75659	0.278818	standard
3.76317	0.538318	standard
3.76976	0.278825	standard
1.62558	0.0314782	standard
1.6333	0.097825	standard
1.63936	0.125387	standard
1.64103	0.128273	standard
1.64499	0.158874	standard
1.64688	0.135415	standard
1.65104	0.167912	standard
1.65252	0.164083	standard
1.65865	0.136383	standard
1.66631	0.0467111	standard
1.69649	0.0406528	standard
1.7038	0.105901	standard
1.70756	0.0796305	standard
1.71139	0.125122	standard
1.71498	0.17819	standard
1.71877	0.102033	standard
1.72236	0.184576	standard
1.72624	0.105027	standard
1.72958	0.0834962	standard
1.73377	0.090362	standard
1.741	0.0356716	standard
1.88822	0.0384063	standard
1.89621	0.101317	standard
1.89809	0.143747	standard
1.90572	0.366028	standard
1.91191	0.440106	standard
1.9163	0.215641	standard
1.91742	0.210015	standard
1.92215	0.262336	standard
1.92834	0.137335	standard
1.9323	0.0727177	standard
1.93847	0.0340343	standard
3.22713	0.552547	standard
3.23446	1.0	standard
3.24184	0.550744	standard
3.75693	0.280312	standard
3.76317	0.542153	standard
3.76946	0.280684	standard
1.62667	0.0316893	standard
1.634	0.0968236	standard
1.63967	0.123966	standard
1.64134	0.126543	standard
1.6451	0.155258	standard
1.64689	0.133346	standard
1.65081	0.163344	standard
1.65226	0.159205	standard
1.65805	0.131765	standard
1.66531	0.0449317	standard
1.69758	0.0398987	standard
1.70453	0.104251	standard
1.70814	0.0794815	standard
1.71174	0.123293	standard
1.71514	0.176341	standard
1.71878	0.100312	standard
1.72216	0.18165	standard
1.72589	0.104462	standard
1.72898	0.081982	standard
1.73299	0.0905955	standard
1.73991	0.0352674	standard
1.88911	0.0388518	standard
1.89665	0.100551	standard
1.89857	0.139323	standard
1.906	0.372945	standard
1.91192	0.466574	standard
1.91651	0.206587	standard
1.91751	0.209224	standard
1.91941	0.18298	standard
1.92198	0.248533	standard
1.92784	0.135222	standard
1.93166	0.0724666	standard
1.93748	0.035077	standard
3.22752	0.544915	standard
3.23451	1.00155	standard
3.24149	0.544672	standard
3.75728	0.277268	standard
3.76317	0.534709	standard
3.76916	0.276789	standard
1.62855	0.0325986	standard
1.63519	0.0994757	standard
1.64033	0.125177	standard
1.64188	0.128272	standard
1.6453	0.156239	standard
1.64684	0.136289	standard
1.6504	0.162072	standard
1.65183	0.155406	standard
1.65706	0.131678	standard
1.66373	0.044579	standard
1.69946	0.0399819	standard
1.70578	0.104434	standard
1.70912	0.0812861	standard
1.71229	0.122529	standard
1.71545	0.179893	standard
1.71867	0.100782	standard
1.72182	0.18557	standard
1.72517	0.1049	standard
1.72808	0.0831367	standard
1.73166	0.0918378	standard
1.73792	0.0357946	standard
1.8907	0.0414892	standard
1.89756	0.106064	standard
1.89928	0.137965	standard
1.90614	0.300345	standard
1.91239	0.390076	standard
1.91788	0.249798	standard
1.92172	0.244531	standard
1.92705	0.136375	standard
1.93048	0.0773326	standard
1.93579	0.0378498	standard
3.22812	0.550502	standard
3.23451	1.00192	standard
3.24085	0.54908	standard
3.75777	0.280065	standard
3.76317	0.540229	standard
3.76857	0.280054	standard
1.63132	0.0331435	standard
1.63705	0.100732	standard
1.64129	0.125088	standard
1.6427	0.128471	standard
1.64423	0.100605	standard
1.64561	0.155644	standard
1.64685	0.138529	standard
1.64982	0.155003	standard
1.6511	0.152812	standard
1.65546	0.125612	standard
1.66115	0.0431672	standard
1.70234	0.0391309	standard
1.7077	0.104899	standard
1.71058	0.0810245	standard
1.71319	0.121914	standard
1.71591	0.182308	standard
1.71868	0.098843	standard
1.7213	0.184397	standard
1.72416	0.105445	standard
1.72657	0.0826717	standard
1.72965	0.0903482	standard
1.73495	0.0356515	standard
1.89308	0.0445393	standard
1.89892	0.112883	standard
1.90037	0.132857	standard
1.90499	0.21779	standard
1.90604	0.254683	standard
1.90915	0.206549	standard
1.91069	0.270022	standard
1.91344	0.244586	standard
1.91675	0.243811	standard
1.92136	0.234975	standard
1.92575	0.136827	standard
1.92874	0.0831929	standard
1.93322	0.0414335	standard
3.22911	0.541617	standard
3.23446	1.0	standard
3.23986	0.543109	standard
3.75857	0.277299	standard
3.76317	0.534538	standard
3.76778	0.27731	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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