Agmatine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01030
	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)
	pKa	12.61StrongestBasic(HMDB01432)
	Note 1	None

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	16	17	14	15
10	1.732	-14.168	11.38	5.131	0	0	8.61	9.617
11	0	1.734	2.539	12.227	0	0	2.66	9.592
12	0	0	1.67	-18.273	7.645	2.274	0	0
13	0	0	0	1.672	10.614	7.14	0	0
16	0	0	0	0	3.23	-12.424	0	0
17	0	0	0	0	0	3.23	0	0
14	0	0	0	0	0	0	3.022	-13.254
15	0	0	0	0	0	0	0	3.022

Spectra

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

PPM	Amplitude	Peak Type
1.63811	0.0600951	standard
1.64242	0.0776751	standard
1.65169	0.200594	standard
1.65668	0.184236	standard
1.66486	0.250406	standard
1.66989	0.351752	standard
1.67661	0.235203	standard
1.68453	0.333933	standard
1.69747	0.210314	standard
1.70036	0.170917	standard
1.70268	0.204455	standard
1.70564	0.195361	standard
1.71768	0.287483	standard
1.72137	0.281416	standard
1.72774	0.211907	standard
1.73573	0.330889	standard
1.7441	0.142401	standard
1.7486	0.200497	standard
1.75353	0.186051	standard
1.76352	0.0817574	standard
1.76693	0.0641966	standard
3.00763	0.599036	standard
3.0232	0.742991	standard
3.0325	0.155475	standard
3.03712	0.426627	standard
3.06454	0.00539207	standard
3.1912	0.0101926	standard
3.21663	0.429795	standard
3.22982	1.00012	standard
3.24319	0.529583	standard
3.26916	0.0127895	standard
1.17024	0.0106081	standard
1.2122	0.0137421	standard
1.32755	0.0403191	standard
1.36524	0.0441251	standard
1.39113	0.0468941	standard
1.59916	0.618842	standard
1.69161	1.0	standard
1.74953	0.681922	standard
1.78274	0.759208	standard
1.86879	0.509684	standard
1.98699	0.100435	standard
2.00405	0.102385	standard
2.08927	0.072956	standard
2.16335	0.036094	standard
2.30345	0.0103751	standard
2.32864	0.0100831	standard
2.39986	0.00892712	standard
2.43536	0.00996413	standard
2.54139	0.0229631	standard
2.59644	0.0189031	standard
2.74185	0.0629841	standard
2.85059	0.308845	standard
2.88012	0.270885	standard
2.92544	0.35523	standard
3.06492	0.630126	standard
3.11787	0.534526	standard
3.15213	0.55141	standard
3.23464	0.732984	standard
3.33821	0.290468	standard
3.36876	0.262916	standard
3.43397	0.119713	standard
1.34441	0.0126051	standard
1.36504	0.0144161	standard
1.43775	0.0396172	standard
1.45213	0.0381291	standard
1.48903	0.0510041	standard
1.57196	0.308273	standard
1.6351	0.676725	standard
1.69717	1.0	standard
1.75168	0.758091	standard
1.81642	0.400762	standard
1.89872	0.090093	standard
1.94271	0.0530083	standard
1.97772	0.0681386	standard
2.02701	0.0268471	standard
2.60765	0.00577213	standard
2.69573	0.0157991	standard
2.73382	0.0138231	standard
2.82715	0.0423071	standard
2.90384	0.287547	standard
2.92495	0.259748	standard
2.94625	0.314321	standard
3.02746	0.519234	standard
3.12117	0.44175	standard
3.15989	0.436974	standard
3.23191	0.682668	standard
3.30143	0.262953	standard
3.32488	0.27848	standard
3.35943	0.138848	standard
3.4491	0.021382	standard
1.43021	0.0167051	standard
1.4435	0.0174912	standard
1.4947	0.0519364	standard
1.51611	0.0452551	standard
1.5405	0.0577152	standard
1.60647	0.349464	standard
1.65061	0.810473	standard
1.70132	1.0	standard
1.7404	0.888619	standard
1.7881	0.398248	standard
1.88786	0.0601415	standard
1.91776	0.074115	standard
1.95595	0.027655	standard
2.71606	0.00515813	standard
2.77438	0.0156621	standard
2.87605	0.0434971	standard
2.93229	0.305638	standard
2.95812	0.330994	standard
3.02419	0.556763	standard
3.07696	0.319824	standard
3.11257	0.268389	standard
3.12843	0.262574	standard
3.14724	0.339846	standard
3.1787	0.349186	standard
3.1986	0.408473	standard
3.23093	0.726207	standard
3.30313	0.312197	standard
3.45341	0.00841013	standard
3.47375	0.00687512	standard
1.45917	0.0187302	standard
1.46955	0.019183	standard
1.51435	0.0582132	standard
1.53594	0.0488711	standard
1.55523	0.058305	standard
1.617	0.366354	standard
1.65662	0.868644	standard
1.70422	1.0	standard
1.73727	0.93498	standard
1.77866	0.404776	standard
1.79861	0.245908	standard
1.8461	0.0746374	standard
1.86955	0.063854	standard
1.89771	0.0768821	standard
1.9317	0.0290611	standard
2.80057	0.0154063	standard
2.84391	0.0154691	standard
2.88646	0.0430542	standard
2.94213	0.317533	standard
2.9635	0.336456	standard
3.02376	0.577231	standard
3.06806	0.314743	standard
3.10181	0.271915	standard
3.11394	0.229727	standard
3.15699	0.320493	standard
3.20219	0.41295	standard
3.23043	0.750757	standard
3.29612	0.326621	standard
3.42981	0.00827413	standard
3.44865	0.00718913	standard
1.48238	0.0207821	standard
1.49022	0.0211273	standard
1.53017	0.0652565	standard
1.5528	0.0545101	standard
1.56662	0.060188	standard
1.62555	0.372315	standard
1.66179	0.923302	standard
1.69697	0.978706	standard
1.70432	1.0	standard
1.73404	0.971761	standard
1.77136	0.411478	standard
1.79285	0.240819	standard
1.83499	0.0743886	standard
1.8546	0.0682272	standard
1.88137	0.0805761	standard
1.91166	0.0306955	standard
2.82174	0.015502	standard
2.85115	0.0135361	standard
2.89932	0.044291	standard
2.91767	0.057513	standard
2.95005	0.33249	standard
2.96747	0.337126	standard
3.02371	0.595534	standard
3.06072	0.321928	standard
3.09428	0.282873	standard
3.13106	0.0817713	standard
3.164	0.315409	standard
3.17405	0.287671	standard
3.20478	0.425254	standard
3.23016	0.775132	standard
3.29021	0.343602	standard
3.4061	0.00842513	standard
3.42693	0.00775713	standard
1.58212	0.038579	standard
1.60029	0.0846615	standard
1.61746	0.106493	standard
1.63673	0.197414	standard
1.6466	0.196371	standard
1.65314	0.254192	standard
1.66974	0.564858	standard
1.68285	0.791952	standard
1.70001	1.00002	standard
1.71201	0.76391	standard
1.71606	0.781282	standard
1.73637	0.41325	standard
1.74246	0.380304	standard
1.76301	0.211683	standard
1.76906	0.215744	standard
1.78868	0.10994	standard
1.79533	0.0789783	standard
1.80803	0.0961887	standard
1.82246	0.0466843	standard
2.91269	0.00823903	standard
2.9243	0.009493	standard
2.94287	0.015106	standard
2.98902	0.480202	standard
3.00738	0.288475	standard
3.02311	0.760508	standard
3.05868	0.40546	standard
3.11067	0.01296	standard
3.12398	0.014811	standard
3.13232	0.0187693	standard
3.14266	0.0128351	standard
3.16986	0.0291423	standard
3.1975	0.413571	standard
3.2083	0.326375	standard
3.2302	0.956125	standard
3.26112	0.511784	standard
3.32789	0.007568	standard
3.33692	0.006399	standard
1.61376	0.0472021	standard
1.6237	0.0819091	standard
1.63651	0.146163	standard
1.64746	0.202301	standard
1.65495	0.201572	standard
1.66888	0.378777	standard
1.69205	0.719271	standard
1.70067	0.571174	standard
1.71063	0.55474	standard
1.71485	0.530375	standard
1.72567	0.283383	standard
1.73265	0.352569	standard
1.73875	0.28165	standard
1.7528	0.186428	standard
1.75825	0.209234	standard
1.76875	0.126857	standard
1.78338	0.0868098	standard
1.79133	0.0539088	standard
2.95143	0.00523637	standard
2.9695	0.0112372	standard
2.99889	0.563877	standard
3.02405	0.742308	standard
3.04657	0.436553	standard
3.07968	0.00909563	standard
3.08781	0.00831287	standard
3.16517	0.010222	standard
3.17268	0.00877202	standard
3.20839	0.462903	standard
3.22996	1.00008	standard
3.2512	0.559658	standard
3.29595	0.006372	standard
1.62908	0.0531901	standard
1.63537	0.077459	standard
1.6461	0.174795	standard
1.65321	0.192155	standard
1.66193	0.208974	standard
1.66953	0.340196	standard
1.68684	0.413208	standard
1.7012	0.435317	standard
1.71367	0.355188	standard
1.72026	0.297837	standard
1.72629	0.230723	standard
1.73154	0.2889	standard
1.73677	0.299973	standard
1.74695	0.164317	standard
1.75237	0.201285	standard
1.75925	0.158214	standard
1.77096	0.0813253	standard
1.77602	0.058619	standard
3.00431	0.592683	standard
3.02378	0.748045	standard
3.04056	0.436041	standard
3.06933	0.00592004	standard
3.1814	0.00882908	standard
3.21351	0.439993	standard
3.22977	1.00007	standard
3.24625	0.545505	standard
3.27895	0.0111066	standard
1.63811	0.0600343	standard
1.64245	0.0777811	standard
1.65169	0.200627	standard
1.65668	0.184232	standard
1.66488	0.25053	standard
1.66989	0.351942	standard
1.6766	0.235107	standard
1.6845	0.333992	standard
1.69745	0.211526	standard
1.70042	0.170161	standard
1.70267	0.203615	standard
1.70569	0.19669	standard
1.71768	0.287636	standard
1.72137	0.281629	standard
1.72775	0.212248	standard
1.73571	0.331465	standard
1.7441	0.142391	standard
1.7486	0.200699	standard
1.75351	0.185938	standard
1.7635	0.0819355	standard
1.7669	0.064388	standard
3.00764	0.598244	standard
3.02321	0.74216	standard
3.03249	0.155428	standard
3.03711	0.426629	standard
3.06455	0.00539103	standard
3.19124	0.0102571	standard
3.21663	0.429886	standard
3.22982	1.00012	standard
3.24319	0.528676	standard
3.26916	0.0127885	standard
1.63734	0.00811825	standard
1.64406	0.0671021	standard
1.64718	0.082182	standard
1.65542	0.215504	standard
1.6591	0.183235	standard
1.66655	0.272217	standard
1.67031	0.359122	standard
1.67504	0.208171	standard
1.6767	0.193618	standard
1.68219	0.358413	standard
1.68632	0.203831	standard
1.69351	0.203741	standard
1.70203	0.057124	standard
1.70652	0.0896522	standard
1.70966	0.208095	standard
1.71712	0.15701	standard
1.72073	0.27293	standard
1.7228	0.288901	standard
1.72963	0.179218	standard
1.73506	0.38204	standard
1.74256	0.131783	standard
1.74606	0.205824	standard
1.74976	0.19235	standard
1.7585	0.0844409	standard
1.76093	0.0702217	standard
2.98731	0.00940425	standard
3.00988	0.590263	standard
3.02282	0.740852	standard
3.03461	0.420377	standard
3.05729	0.00827985	standard
3.19754	0.0102859	standard
3.21887	0.41443	standard
3.22353	0.161185	standard
3.22986	1.00056	standard
3.24113	0.514068	standard
3.26267	0.0128226	standard
1.64204	0.00764623	standard
1.64823	0.0693689	standard
1.65054	0.0815222	standard
1.65813	0.217561	standard
1.66081	0.182042	standard
1.66472	0.12194	standard
1.66774	0.273018	standard
1.67082	0.358506	standard
1.67697	0.181907	standard
1.6804	0.331226	standard
1.69066	0.15804	standard
1.6975	0.0351148	standard
1.69922	0.0352259	standard
1.7053	0.0431045	standard
1.71302	0.170577	standard
1.72379	0.287408	standard
1.73042	0.159771	standard
1.73449	0.392957	standard
1.74421	0.202851	standard
1.74698	0.182039	standard
1.75491	0.0842994	standard
1.75666	0.0728491	standard
2.99224	0.00939514	standard
3.01155	0.555452	standard
3.02257	0.737494	standard
3.03285	0.423013	standard
3.05226	0.00801127	standard
3.20213	0.010271	standard
3.22058	0.405973	standard
3.22986	1.00076	standard
3.23959	0.481327	standard
3.25806	0.0122206	standard
1.64392	0.00743919	standard
1.64986	0.069877	standard
1.65192	0.0810129	standard
1.65923	0.217472	standard
1.66143	0.179215	standard
1.66504	0.116376	standard
1.66812	0.267909	standard
1.67094	0.353672	standard
1.67675	0.194796	standard
1.68005	0.344664	standard
1.68334	0.133626	standard
1.68951	0.148552	standard
1.6958	0.0243695	standard
1.69863	0.0197528	standard
1.70108	0.0239539	standard
1.70377	0.02504	standard
1.7073	0.0237061	standard
1.7108	0.0656069	standard
1.71399	0.17019	standard
1.71818	0.0699972	standard
1.72428	0.291763	standard
1.72584	0.244425	standard
1.73015	0.150964	standard
1.73421	0.405054	standard
1.7435	0.198634	standard
1.74592	0.177758	standard
1.75346	0.0844928	standard
1.755	0.0740226	standard
2.9942	0.00919394	standard
3.01223	0.53527	standard
3.01619	0.0777886	standard
3.02254	0.734508	standard
3.03209	0.429233	standard
3.05027	0.00786409	standard
3.20393	0.0100888	standard
3.22109	0.41964	standard
3.22987	1.00059	standard
3.23897	0.464072	standard
3.2562	0.0119284	standard
1.64565	0.0072498	standard
1.65132	0.070615	standard
1.6531	0.0805771	standard
1.66026	0.21778	standard
1.66184	0.177595	standard
1.66548	0.113048	standard
1.66844	0.262538	standard
1.67109	0.348615	standard
1.67667	0.183929	standard
1.67965	0.333952	standard
1.68567	0.0870703	standard
1.68867	0.14402	standard
1.69412	0.0391767	standard
1.7025	0.024481	standard
1.70979	0.0432212	standard
1.71499	0.148091	standard
1.72461	0.280038	standard
1.72625	0.259984	standard
1.734	0.40371	standard
1.74288	0.200025	standard
1.74481	0.174072	standard
1.75227	0.0846194	standard
1.75351	0.0753884	standard
1.76102	0.00501047	standard
2.99593	0.00895099	standard
3.01282	0.519315	standard
3.02247	0.726041	standard
3.03156	0.428224	standard
3.04851	0.00778209	standard
3.20557	0.0100412	standard
3.22157	0.41172	standard
3.22988	1.0002	standard
3.23844	0.453143	standard
3.25455	0.0116076	standard
1.64849	0.00718222	standard
1.65372	0.0731705	standard
1.65508	0.0820903	standard
1.66175	0.229675	standard
1.66598	0.110167	standard
1.66896	0.258436	standard
1.67129	0.339843	standard
1.67631	0.17292	standard
1.67884	0.355698	standard
1.68396	0.0627197	standard
1.68694	0.12269	standard
1.68916	0.0402507	standard
1.6929	0.0147621	standard
1.69493	0.0127061	standard
1.69805	0.0223009	standard
1.7017	0.00934756	standard
1.70631	0.0217708	standard
1.71027	0.0158791	standard
1.71388	0.0322642	standard
1.71705	0.144914	standard
1.72538	0.289912	standard
1.72681	0.254833	standard
1.73124	0.145616	standard
1.7337	0.415589	standard
1.74182	0.201997	standard
1.75009	0.0863639	standard
1.75109	0.0780062	standard
1.75774	0.0050288	standard
2.99881	0.00875258	standard
3.01382	0.502669	standard
3.02241	0.706979	standard
3.03047	0.451042	standard
3.04557	0.00806978	standard
3.20826	0.0104007	standard
3.22253	0.434068	standard
3.22992	1.00068	standard
3.23751	0.436409	standard
3.25184	0.0114065	standard
1.64965	0.00724005	standard
1.65474	0.0769324	standard
1.65588	0.0844618	standard
1.66232	0.238009	standard
1.66627	0.10976	standard
1.66915	0.261933	standard
1.67135	0.336748	standard
1.67614	0.171045	standard
1.67851	0.349173	standard
1.68534	0.115928	standard
1.68618	0.1244	standard
1.69112	0.0224541	standard
1.69758	0.0141942	standard
1.69965	0.0144751	standard
1.705	0.0163425	standard
1.71248	0.0218618	standard
1.71779	0.152142	standard
1.72554	0.283057	standard
1.72705	0.258959	standard
1.73116	0.146517	standard
1.73359	0.423209	standard
1.74137	0.205754	standard
1.74921	0.0888775	standard
1.75002	0.0819149	standard
1.75639	0.00507407	standard
3.00002	0.00876698	standard
3.01426	0.501713	standard
3.02242	0.709328	standard
3.03006	0.452795	standard
3.04435	0.00805756	standard
3.2094	0.0106793	standard
3.2229	0.433626	standard
3.22994	1.00261	standard
3.23709	0.434405	standard
3.25071	0.0114122	standard
1.65073	0.00727201	standard
1.65564	0.0790983	standard
1.65665	0.0862132	standard
1.66281	0.242516	standard
1.66653	0.110406	standard
1.66933	0.261388	standard
1.67144	0.335896	standard
1.67597	0.167673	standard
1.67822	0.358357	standard
1.68459	0.1199	standard
1.68551	0.123453	standard
1.69105	0.0135342	standard
1.69301	0.0131341	standard
1.69662	0.0110606	standard
1.69845	0.00841041	standard
1.70139	0.0129555	standard
1.70332	0.013957	standard
1.70863	0.0102533	standard
1.71105	0.0150637	standard
1.71865	0.151667	standard
1.72593	0.285432	standard
1.7273	0.256277	standard
1.73111	0.14543	standard
1.73354	0.429129	standard
1.74099	0.210555	standard
1.74842	0.0905069	standard
1.7491	0.0841991	standard
1.75518	0.00513219	standard
3.00114	0.00880169	standard
3.01465	0.49642	standard
3.02241	0.70559	standard
3.02966	0.454957	standard
3.04322	0.00847079	standard
3.21043	0.0108657	standard
3.22323	0.443479	standard
3.22996	1.00188	standard
3.23679	0.43746	standard
3.24967	0.0114356	standard
1.6526	0.00747452	standard
1.65715	0.0846414	standard
1.65792	0.0909298	standard
1.66368	0.257503	standard
1.66699	0.112438	standard
1.6696	0.267174	standard
1.67147	0.34324	standard
1.67568	0.166285	standard
1.67773	0.358218	standard
1.68348	0.126327	standard
1.68435	0.1245	standard
1.6893	0.0125878	standard
1.69463	0.00984074	standard
1.69644	0.008223	standard
1.70079	0.0118944	standard
1.70397	0.00842252	standard
1.70697	0.00897013	standard
1.71054	0.00737621	standard
1.71289	0.00916586	standard
1.71981	0.16192	standard
1.72637	0.294245	standard
1.7277	0.259453	standard
1.73117	0.149987	standard
1.73341	0.44994	standard
1.74038	0.224666	standard
1.74706	0.0961662	standard
1.75312	0.00528316	standard
3.00302	0.00895677	standard
3.01531	0.506681	standard
3.02239	0.722041	standard
3.02902	0.48093	standard
3.04134	0.0087641	standard
3.21218	0.011348	standard
3.22381	0.449441	standard
3.22995	1.00255	standard
3.23619	0.442565	standard
3.24789	0.0116337	standard
1.65583	0.00839204	standard
1.65998	0.099348	standard
1.66495	0.275663	standard
1.66761	0.116337	standard
1.67002	0.272937	standard
1.67157	0.343164	standard
1.6751	0.164735	standard
1.67684	0.348844	standard
1.68172	0.124601	standard
1.68258	0.118016	standard
1.68665	0.012073	standard
1.69123	0.00842884	standard
1.69648	0.00898727	standard
1.70185	0.00553258	standard
1.70632	0.00369156	standard
1.70829	0.00544947	standard
1.71062	0.00596714	standard
1.71395	0.00589892	standard
1.71579	0.0086766	standard
1.72172	0.154018	standard
1.72727	0.295017	standard
1.72835	0.256259	standard
1.73141	0.153081	standard
1.73328	0.474129	standard
1.73918	0.23995	standard
1.74038	0.160699	standard
1.74505	0.110477	standard
1.74991	0.00556369	standard
3.00594	0.00912662	standard
3.01634	0.505413	standard
3.02237	0.732732	standard
3.02797	0.480404	standard
3.0384	0.00904968	standard
3.21489	0.0116842	standard
3.22473	0.457365	standard
3.22997	1.00129	standard
3.23521	0.440648	standard
3.24515	0.0118157	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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