Agmatine

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01556
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
	Note 1	Copied from spin matrix of bmse000063
	Note 2	Oscar Li

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	13	14	15	16	17
10	1.739	-10.298	7.409	7.186	7.069	6.703	0	0
11	0	1.724	3.407	7.071	6.483	7.296	0	0
12	0	0	1.679	-13.218	0	0	8.087	4.602
13	0	0	0	1.666	0	0	8.86	8.629
14	0	0	0	0	3.23	-12.67	0	0
15	0	0	0	0	0	3.23	0	0
16	0	0	0	0	0	0	3.023	-16.146
17	0	0	0	0	0	0	0	3.023

Spectra

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

PPM	Amplitude	Peak Type
1.62249	0.00807202	standard
1.6356	0.0192025	standard
1.64442	0.054089	standard
1.65466	0.119533	standard
1.65738	0.16216	standard
1.66039	0.128083	standard
1.66532	0.208593	standard
1.66801	0.257279	standard
1.67131	0.331594	standard
1.67631	0.205872	standard
1.68191	0.372256	standard
1.69406	0.207493	standard
1.70413	0.0543148	standard
1.70996	0.140315	standard
1.71217	0.143739	standard
1.72106	0.277416	standard
1.72326	0.297215	standard
1.72594	0.2188	standard
1.73198	0.236641	standard
1.73456	0.261947	standard
1.73687	0.271888	standard
1.74763	0.173905	standard
1.75864	0.050318	standard
1.76399	0.0303859	standard
1.77559	0.00991185	standard
3.01058	0.499227	standard
3.02355	0.723428	standard
3.03533	0.516687	standard
3.21856	0.522876	standard
3.22991	1.00008	standard
3.24117	0.50556	standard
1.24543	0.0175541	standard
1.35651	0.0439291	standard
1.51477	0.288026	standard
1.60713	0.575615	standard
1.69097	1.0	standard
1.77816	0.66058	standard
1.86711	0.530507	standard
2.03331	0.078118	standard
2.62054	0.0267361	standard
2.68055	0.0321651	standard
2.84877	0.306803	standard
3.02901	0.711297	standard
3.23159	0.806328	standard
3.36891	0.196911	standard
3.40139	0.217006	standard
1.38969	0.021237	standard
1.45924	0.052042	standard
1.47941	0.0484571	standard
1.57757	0.307934	standard
1.64249	0.657479	standard
1.69676	1.0	standard
1.75821	0.738251	standard
1.81388	0.452142	standard
1.93507	0.0767244	standard
1.97529	0.038389	standard
2.75117	0.0212341	standard
2.78688	0.0242721	standard
2.90468	0.318956	standard
3.02503	0.681402	standard
3.12696	0.562682	standard
3.23196	0.745885	standard
3.32288	0.222811	standard
3.34665	0.257073	standard
1.46175	0.0258661	standard
1.51209	0.060476	standard
1.61146	0.320591	standard
1.65804	0.769884	standard
1.69922	1.0	standard
1.74509	0.833668	standard
1.78749	0.409903	standard
1.88284	0.079664	standard
1.91781	0.0361113	standard
2.81827	0.019681	standard
2.83305	0.021718	standard
2.93269	0.349462	standard
3.023	0.716628	standard
3.08072	0.201827	standard
3.11647	0.360338	standard
3.14731	0.457933	standard
3.23147	0.778356	standard
3.31624	0.291271	standard
1.48605	0.0277691	standard
1.53018	0.0655147	standard
1.59734	0.196315	standard
1.66263	0.853033	standard
1.69983	1.0	standard
1.74075	0.904954	standard
1.77667	0.399458	standard
1.86541	0.0788571	standard
1.89797	0.0365781	standard
2.8519	0.021607	standard
2.94231	0.364626	standard
3.02273	0.732029	standard
3.10482	0.338054	standard
3.15721	0.427182	standard
3.23112	0.802243	standard
3.30634	0.312285	standard
3.40238	0.015348	standard
3.44419	0.00884013	standard
1.50485	0.029764	standard
1.54509	0.0699446	standard
1.60501	0.195616	standard
1.63881	0.389213	standard
1.66637	0.948926	standard
1.70002	1.0	standard
1.73719	0.993289	standard
1.79624	0.260181	standard
1.85217	0.0789891	standard
1.88255	0.037799	standard
2.86747	0.021856	standard
2.95013	0.379134	standard
2.98467	0.268117	standard
3.02294	0.754521	standard
3.09674	0.346833	standard
3.1644	0.432735	standard
3.23084	0.832991	standard
3.27023	0.258314	standard
3.2985	0.33529	standard
3.36246	0.0229221	standard
3.38616	0.0161481	standard
1.56699	0.00987725	standard
1.59022	0.0435539	standard
1.60947	0.0824394	standard
1.63165	0.207862	standard
1.64122	0.205556	standard
1.65936	0.358556	standard
1.67446	0.518075	standard
1.6849	0.698755	standard
1.69511	0.728524	standard
1.7088	0.797012	standard
1.72038	0.722499	standard
1.73087	0.599719	standard
1.75751	0.208039	standard
1.76521	0.261144	standard
1.79229	0.083629	standard
1.80792	0.0482046	standard
2.94666	0.0196764	standard
2.98668	0.447718	standard
3.02247	0.870679	standard
3.0595	0.476318	standard
3.12094	0.0130911	standard
3.13889	0.0126301	standard
3.19726	0.517815	standard
3.23008	1.00001	standard
3.26381	0.45061	standard
3.30498	0.016993	standard
3.32363	0.010233	standard
1.57461	0.00587122	standard
1.60158	0.0107992	standard
1.61794	0.0499317	standard
1.63155	0.0852914	standard
1.64511	0.203664	standard
1.65283	0.201485	standard
1.66514	0.354016	standard
1.67094	0.359114	standard
1.68837	0.505679	standard
1.70359	0.458308	standard
1.7081	0.465533	standard
1.71484	0.584061	standard
1.73192	0.438741	standard
1.74756	0.19595	standard
1.75436	0.238163	standard
1.76167	0.14075	standard
1.77087	0.087758	standard
1.78275	0.051255	standard
1.81621	0.00703508	standard
2.9987	0.477989	standard
3.02282	0.846244	standard
3.0473	0.53676	standard
3.20784	0.551351	standard
3.23002	1.00005	standard
3.2524	0.485688	standard
3.28741	0.00945504	standard
1.59875	0.00672168	standard
1.61432	0.00884413	standard
1.61931	0.014062	standard
1.63143	0.0530093	standard
1.64261	0.0863361	standard
1.65133	0.187154	standard
1.65904	0.197301	standard
1.67017	0.366851	standard
1.67549	0.253814	standard
1.68555	0.442336	standard
1.69384	0.185428	standard
1.703	0.403597	standard
1.71835	0.480137	standard
1.73251	0.382208	standard
1.74294	0.215327	standard
1.7491	0.190975	standard
1.75444	0.155283	standard
1.76018	0.0975823	standard
1.77049	0.052007	standard
1.77877	0.0212347	standard
1.79571	0.007975	standard
2.96923	0.004978	standard
3.00459	0.495762	standard
3.02313	0.823749	standard
3.04131	0.553307	standard
3.21318	0.565113	standard
3.23005	1.00029	standard
3.2468	0.503152	standard
1.61308	0.00740464	standard
1.62885	0.0163283	standard
1.63932	0.0549508	standard
1.65486	0.172377	standard
1.65713	0.150771	standard
1.66275	0.195779	standard
1.66786	0.282818	standard
1.67071	0.370325	standard
1.67589	0.228528	standard
1.68357	0.426316	standard
1.69029	0.145828	standard
1.69813	0.205676	standard
1.70746	0.206975	standard
1.7203	0.41645	standard
1.72554	0.198628	standard
1.73339	0.346005	standard
1.73693	0.241977	standard
1.73968	0.225055	standard
1.75024	0.164309	standard
1.75366	0.106766	standard
1.7633	0.0518958	standard
1.76975	0.0263982	standard
1.7836	0.00895272	standard
3.00813	0.490423	standard
3.02342	0.774687	standard
3.03775	0.541393	standard
3.21638	0.544995	standard
3.22999	1.00001	standard
3.24343	0.497992	standard
1.62248	0.00807402	standard
1.6356	0.0192547	standard
1.64443	0.0541253	standard
1.65468	0.119314	standard
1.65738	0.162055	standard
1.66039	0.128183	standard
1.6653	0.207805	standard
1.66801	0.257189	standard
1.67131	0.331729	standard
1.67631	0.205878	standard
1.68193	0.371794	standard
1.69406	0.207496	standard
1.70413	0.0543339	standard
1.70997	0.140759	standard
1.71212	0.143702	standard
1.72106	0.277522	standard
1.72326	0.297331	standard
1.72594	0.218879	standard
1.73198	0.236743	standard
1.73456	0.262053	standard
1.73687	0.271975	standard
1.74763	0.173779	standard
1.75864	0.0503272	standard
1.76398	0.0304742	standard
1.77559	0.00991385	standard
3.01058	0.499346	standard
3.02355	0.723638	standard
3.03533	0.516807	standard
3.21856	0.523293	standard
3.22991	1.00006	standard
3.24117	0.505637	standard
1.62915	0.00900361	standard
1.64038	0.021813	standard
1.64798	0.0545991	standard
1.6523	0.0358853	standard
1.65713	0.140311	standard
1.65913	0.159144	standard
1.6628	0.116909	standard
1.66784	0.267395	standard
1.67211	0.275534	standard
1.67656	0.21167	standard
1.68	0.289775	standard
1.68163	0.30719	standard
1.69124	0.187907	standard
1.7002	0.0271197	standard
1.70292	0.0311021	standard
1.70449	0.0313235	standard
1.7071	0.0412756	standard
1.71198	0.122552	standard
1.71581	0.141813	standard
1.72146	0.236538	standard
1.7255	0.289755	standard
1.73038	0.217959	standard
1.73609	0.333716	standard
1.74581	0.200743	standard
1.7491	0.0720052	standard
1.7554	0.0504227	standard
1.75996	0.0353813	standard
1.76995	0.0111874	standard
3.01232	0.501235	standard
3.02361	0.682911	standard
3.03359	0.511511	standard
3.22013	0.517325	standard
3.22989	1.00004	standard
3.23954	0.50794	standard
1.63182	0.00946565	standard
1.64229	0.0228435	standard
1.64937	0.0555979	standard
1.65326	0.0383456	standard
1.65971	0.162616	standard
1.66376	0.114427	standard
1.66789	0.299232	standard
1.67	0.235016	standard
1.67251	0.253786	standard
1.67665	0.220227	standard
1.67925	0.276858	standard
1.68135	0.282139	standard
1.69011	0.177424	standard
1.69905	0.0351992	standard
1.70398	0.0272391	standard
1.70816	0.0457215	standard
1.71282	0.116548	standard
1.71706	0.153652	standard
1.72166	0.227853	standard
1.72616	0.323691	standard
1.73017	0.220816	standard
1.73558	0.347845	standard
1.73889	0.145756	standard
1.74494	0.200651	standard
1.74843	0.0734604	standard
1.75411	0.0503024	standard
1.75836	0.0379889	standard
1.76777	0.0117552	standard
3.013	0.506194	standard
3.02362	0.665611	standard
3.03288	0.50797	standard
3.22077	0.514732	standard
3.22987	1.00044	standard
3.23891	0.510273	standard
1.6341	0.0099336	standard
1.64396	0.0242373	standard
1.65067	0.0565637	standard
1.65412	0.0399244	standard
1.66006	0.170138	standard
1.66456	0.112222	standard
1.66824	0.330099	standard
1.6729	0.23829	standard
1.67676	0.233514	standard
1.67865	0.265865	standard
1.68118	0.270749	standard
1.68407	0.116441	standard
1.68928	0.153043	standard
1.6925	0.0467732	standard
1.69734	0.0262839	standard
1.70076	0.0303277	standard
1.706	0.026932	standard
1.70927	0.044144	standard
1.71358	0.114178	standard
1.71806	0.158237	standard
1.72185	0.225542	standard
1.7266	0.344699	standard
1.7299	0.220079	standard
1.73519	0.35293	standard
1.74432	0.186184	standard
1.74779	0.0760613	standard
1.753	0.0506268	standard
1.757	0.0403097	standard
1.76579	0.0123822	standard
3.01359	0.502124	standard
3.02362	0.651263	standard
3.03226	0.50706	standard
3.22131	0.51373	standard
3.22987	1.00057	standard
3.23837	0.506896	standard
1.63789	0.010866	standard
1.64673	0.0260914	standard
1.65262	0.0569506	standard
1.65565	0.0430356	standard
1.66148	0.183237	standard
1.66607	0.110693	standard
1.66894	0.330611	standard
1.67343	0.217447	standard
1.67708	0.293006	standard
1.68068	0.231807	standard
1.68354	0.116857	standard
1.68661	0.121976	standard
1.68817	0.122843	standard
1.691	0.0463679	standard
1.69526	0.0257919	standard
1.69848	0.0178817	standard
1.70334	0.0246696	standard
1.70775	0.0242106	standard
1.71098	0.0472113	standard
1.71485	0.111744	standard
1.72001	0.146307	standard
1.72222	0.224352	standard
1.72753	0.31015	standard
1.72912	0.252292	standard
1.73536	0.297789	standard
1.73869	0.103128	standard
1.74357	0.171437	standard
1.74664	0.0815372	standard
1.75122	0.0505633	standard
1.75477	0.0451	standard
1.76259	0.0135302	standard
3.0146	0.50468	standard
3.02362	0.616457	standard
3.03124	0.503832	standard
3.22223	0.510427	standard
3.22985	1.00198	standard
3.23743	0.509667	standard
1.63948	0.0113425	standard
1.64789	0.0267847	standard
1.65346	0.057523	standard
1.65632	0.0439215	standard
1.66211	0.175695	standard
1.66948	0.319789	standard
1.67365	0.213851	standard
1.67684	0.320509	standard
1.68062	0.216781	standard
1.68334	0.118917	standard
1.68564	0.117786	standard
1.68765	0.116993	standard
1.69031	0.046544	standard
1.69449	0.027302	standard
1.69741	0.01756	standard
1.70154	0.0132123	standard
1.7046	0.0214474	standard
1.70865	0.0244535	standard
1.71169	0.0489693	standard
1.71541	0.110831	standard
1.72238	0.229403	standard
1.7283	0.302605	standard
1.72877	0.299908	standard
1.73389	0.194176	standard
1.73584	0.293128	standard
1.73878	0.101085	standard
1.74075	0.0934031	standard
1.7432	0.170301	standard
1.74618	0.0840726	standard
1.75047	0.0507723	standard
1.75386	0.047154	standard
1.76125	0.0141106	standard
3.01503	0.505231	standard
3.02226	0.533836	standard
3.02363	0.607807	standard
3.0308	0.504646	standard
3.22264	0.511071	standard
3.22984	1.00272	standard
3.23703	0.509649	standard
1.64092	0.0118019	standard
1.64897	0.0281601	standard
1.6542	0.0582384	standard
1.65681	0.045644	standard
1.66252	0.163048	standard
1.6698	0.315233	standard
1.67385	0.211543	standard
1.67666	0.334597	standard
1.68051	0.212988	standard
1.68311	0.122671	standard
1.68477	0.119554	standard
1.68715	0.113592	standard
1.6897	0.0468048	standard
1.69368	0.0293041	standard
1.69642	0.0176175	standard
1.70031	0.0125888	standard
1.70562	0.0214036	standard
1.70943	0.0249164	standard
1.71234	0.0514429	standard
1.71589	0.110838	standard
1.71959	0.10355	standard
1.72244	0.246213	standard
1.72651	0.184295	standard
1.72887	0.346163	standard
1.73315	0.174204	standard
1.73579	0.303423	standard
1.73886	0.106296	standard
1.7429	0.169057	standard
1.74576	0.0866955	standard
1.7498	0.0508767	standard
1.75302	0.0495457	standard
1.76007	0.0146493	standard
3.01542	0.505287	standard
3.02222	0.547672	standard
3.02363	0.600886	standard
3.0304	0.503793	standard
3.22299	0.51083	standard
3.22984	1.00262	standard
3.23669	0.510066	standard
1.64339	0.0126976	standard
1.6508	0.0300366	standard
1.65545	0.0591707	standard
1.65774	0.0495575	standard
1.66296	0.141578	standard
1.66907	0.239895	standard
1.67043	0.27192	standard
1.67422	0.218221	standard
1.67626	0.302969	standard
1.68024	0.207741	standard
1.68288	0.148334	standard
1.68628	0.109637	standard
1.68864	0.0480751	standard
1.69221	0.033405	standard
1.69474	0.0180178	standard
1.69824	0.0131007	standard
1.7073	0.021951	standard
1.71073	0.0257847	standard
1.7135	0.0548697	standard
1.71672	0.113526	standard
1.71989	0.102432	standard
1.72285	0.266914	standard
1.72623	0.170749	standard
1.72915	0.337743	standard
1.73236	0.177305	standard
1.7358	0.274524	standard
1.73857	0.131956	standard
1.74238	0.16882	standard
1.74505	0.0919824	standard
1.74866	0.050972	standard
1.75159	0.0542247	standard
1.75798	0.0156859	standard
3.01608	0.506655	standard
3.02218	0.558802	standard
3.02361	0.584986	standard
3.02972	0.503118	standard
3.22361	0.509949	standard
3.22983	1.00191	standard
3.23606	0.510025	standard
1.64709	0.014358	standard
1.65349	0.0340892	standard
1.65732	0.05888	standard
1.65915	0.0582142	standard
1.66371	0.134051	standard
1.66654	0.0872726	standard
1.66922	0.237534	standard
1.6717	0.167637	standard
1.67468	0.324674	standard
1.67669	0.203759	standard
1.67988	0.203942	standard
1.68113	0.143587	standard
1.68495	0.106768	standard
1.68706	0.0503644	standard
1.68999	0.0396175	standard
1.69217	0.0199057	standard
1.69509	0.0150054	standard
1.70998	0.023504	standard
1.71285	0.0275127	standard
1.71522	0.0607834	standard
1.71795	0.114592	standard
1.72058	0.10669	standard
1.72312	0.215679	standard
1.72582	0.191494	standard
1.72831	0.191797	standard
1.73091	0.286331	standard
1.73339	0.104257	standard
1.73621	0.290185	standard
1.73848	0.0992637	standard
1.7416	0.169132	standard
1.74394	0.102543	standard
1.74698	0.0510821	standard
1.74946	0.0613503	standard
1.75489	0.0175433	standard
3.01711	0.505191	standard
3.0222	0.565539	standard
3.02356	0.573165	standard
3.02869	0.504509	standard
3.22454	0.511449	standard
3.22982	1.00088	standard
3.23512	0.508505	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Agmatine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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