L-ornithine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01571
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
	pKa	1.71
	pKa	8.69
	pKa	10.76
	Note 1	higher field

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	10	11	16	14	15
12	1.813	-13.742	9.378	7.227	5.97	0	0
13	0	1.739	2.286	9.157	6.196	0	0
10	0	0	1.942	-11.976	0	8.702	6.025
11	0	0	0	1.916	0	6.795	8.638
16	0	0	0	0	3.771	0	0
14	0	0	0	0	0	3.042	-12.4
15	0	0	0	0	0	0	3.042

Spectra

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

PPM	Amplitude	Peak Type
1.69472	0.0411385	standard
1.70445	0.0550587	standard
1.71041	0.0605944	standard
1.7148	0.0697225	standard
1.72045	0.079566	standard
1.72888	0.146428	standard
1.73934	0.171504	standard
1.74414	0.163665	standard
1.74766	0.161076	standard
1.75768	0.182967	standard
1.763	0.147465	standard
1.77229	0.193028	standard
1.78826	0.168456	standard
1.79292	0.149623	standard
1.80438	0.164015	standard
1.80996	0.207668	standard
1.82571	0.177595	standard
1.83647	0.06072	standard
1.84396	0.109893	standard
1.8589	0.103047	standard
1.8769	0.0586843	standard
1.88769	0.0988073	standard
1.90639	0.288909	standard
1.92458	0.438313	standard
1.94293	0.355165	standard
1.96139	0.129685	standard
1.96986	0.0941865	standard
1.98084	0.023769	standard
1.98994	0.0183159	standard
1.99934	0.0102797	standard
3.02403	0.577981	standard
3.04278	1.00023	standard
3.06126	0.553278	standard
3.75562	0.290531	standard
3.77053	0.553054	standard
3.78562	0.292233	standard
1.71775	0.540535	standard
1.79462	0.801402	standard
1.87709	1.0	standard
2.1871	0.0890571	standard
2.26169	0.0761521	standard
2.32259	0.0430921	standard
2.59991	0.0248901	standard
2.88934	0.267681	standard
2.93546	0.288241	standard
2.99597	0.311003	standard
3.05052	0.457271	standard
3.12397	0.30108	standard
3.22057	0.154392	standard
3.63512	0.136206	standard
3.769	0.291234	standard
3.91106	0.127165	standard
1.62005	0.100099	standard
1.76322	0.570719	standard
1.81252	1.0	standard
1.87254	0.963322	standard
1.98655	0.302318	standard
2.15675	0.0801784	standard
2.19523	0.0494811	standard
2.63751	0.00858113	standard
2.9328	0.350946	standard
2.98759	0.308755	standard
3.04658	0.555	standard
3.16592	0.223102	standard
3.67674	0.170025	standard
3.76876	0.362841	standard
3.86439	0.179001	standard
1.5528	0.0171241	standard
1.66074	0.12379	standard
1.73736	0.324601	standard
1.78945	0.605805	standard
1.82097	1.0	standard
1.87039	0.771159	standard
1.90259	0.533251	standard
1.96067	0.336242	standard
1.99299	0.28067	standard
2.02116	0.19182	standard
2.10321	0.0858221	standard
2.12799	0.0584202	standard
2.81931	0.0151661	standard
2.9586	0.413771	standard
3.04567	0.608104	standard
3.13571	0.288802	standard
3.69847	0.186501	standard
3.76715	0.404247	standard
3.84157	0.224735	standard
1.57562	0.0193291	standard
1.64039	0.0932214	standard
1.67289	0.146456	standard
1.71234	0.234298	standard
1.74453	0.371293	standard
1.76046	0.398264	standard
1.82209	1.0	standard
1.86293	0.753194	standard
1.90123	0.599237	standard
1.95434	0.386697	standard
1.97858	0.307708	standard
2.01419	0.221823	standard
2.08524	0.0979407	standard
2.10458	0.0713111	standard
2.81416	0.0117401	standard
2.96776	0.501607	standard
3.04553	0.696116	standard
3.12551	0.355256	standard
3.70672	0.216633	standard
3.76736	0.478679	standard
3.83424	0.270972	standard
1.58995	0.023965	standard
1.65366	0.119165	standard
1.68333	0.168641	standard
1.7151	0.288731	standard
1.76045	0.442813	standard
1.82158	1.0	standard
1.85602	0.854324	standard
1.89957	0.657207	standard
1.95096	0.452782	standard
1.98625	0.302076	standard
2.00744	0.263366	standard
2.07005	0.112139	standard
2.08722	0.0858962	standard
2.97498	0.603717	standard
3.04572	0.795136	standard
3.11738	0.427276	standard
3.71376	0.255129	standard
3.76808	0.557001	standard
3.8283	0.32629	standard
1.64163	0.024192	standard
1.67176	0.053168	standard
1.70726	0.170245	standard
1.737	0.434204	standard
1.76792	0.577408	standard
1.79891	0.361675	standard
1.80883	0.433228	standard
1.83774	0.294856	standard
1.87628	0.331789	standard
1.89684	0.492235	standard
1.93199	0.50439	standard
1.96585	0.371923	standard
2.00118	0.122522	standard
2.03918	0.016877	standard
3.00677	0.7154	standard
3.04423	1.0	standard
3.0796	0.554863	standard
3.74168	0.314718	standard
3.77024	0.63807	standard
3.80025	0.35916	standard
1.67788	0.0339209	standard
1.69342	0.0520676	standard
1.69883	0.0585776	standard
1.70318	0.06007	standard
1.72281	0.154971	standard
1.74301	0.219831	standard
1.76078	0.298894	standard
1.78187	0.328243	standard
1.80921	0.268961	standard
1.82979	0.200972	standard
1.85419	0.140098	standard
1.86431	0.0824741	standard
1.87765	0.152135	standard
1.8907	0.167162	standard
1.90296	0.363763	standard
1.91473	0.275527	standard
1.92703	0.462781	standard
1.95143	0.34711	standard
1.96735	0.114717	standard
1.97593	0.113711	standard
1.98165	0.10336	standard
2.00645	0.0169561	standard
2.0209	0.00795704	standard
3.0181	0.625733	standard
3.04307	1.00007	standard
3.06735	0.563722	standard
3.75087	0.305487	standard
3.77051	0.581992	standard
3.79057	0.313037	standard
1.69472	0.0411345	standard
1.70445	0.0550627	standard
1.71041	0.0606133	standard
1.71481	0.0697403	standard
1.72048	0.079739	standard
1.72889	0.146584	standard
1.73935	0.171509	standard
1.74414	0.163696	standard
1.74766	0.161114	standard
1.75768	0.183006	standard
1.763	0.147473	standard
1.77233	0.19286	standard
1.78824	0.168098	standard
1.79293	0.149285	standard
1.80438	0.164039	standard
1.80996	0.207716	standard
1.82571	0.177618	standard
1.83647	0.0606937	standard
1.84399	0.109831	standard
1.8589	0.103075	standard
1.8769	0.0587213	standard
1.88764	0.0985517	standard
1.90638	0.289471	standard
1.92458	0.439016	standard
1.94294	0.355552	standard
1.96139	0.129709	standard
1.96986	0.0941915	standard
1.9809	0.0237258	standard
1.98994	0.018318	standard
1.99939	0.010267	standard
3.02402	0.577907	standard
3.04278	1.00023	standard
3.06126	0.553275	standard
3.75561	0.290552	standard
3.77053	0.553045	standard
3.78562	0.292239	standard
1.7043	0.0456134	standard
1.71116	0.0560963	standard
1.71686	0.0624267	standard
1.72154	0.0826606	standard
1.72316	0.0846633	standard
1.72801	0.096032	standard
1.73188	0.138563	standard
1.73925	0.154683	standard
1.74396	0.13998	standard
1.74781	0.154047	standard
1.75085	0.147784	standard
1.75463	0.149273	standard
1.75988	0.124208	standard
1.76701	0.119466	standard
1.77888	0.0885391	standard
1.79283	0.150014	standard
1.79681	0.130317	standard
1.80552	0.15452	standard
1.81026	0.182687	standard
1.82318	0.166338	standard
1.83177	0.065314	standard
1.83778	0.102707	standard
1.85014	0.0732312	standard
1.86973	0.0271169	standard
1.88475	0.0613673	standard
1.89339	0.0858555	standard
1.89971	0.083702	standard
1.90866	0.290237	standard
1.91541	0.153917	standard
1.92365	0.442969	standard
1.93055	0.231406	standard
1.9387	0.308041	standard
1.9482	0.178444	standard
1.9547	0.127457	standard
1.96301	0.0881915	standard
1.97198	0.0285467	standard
1.98	0.0196218	standard
1.98677	0.0123089	standard
3.02764	0.541685	standard
3.04265	1.00004	standard
3.05757	0.539968	standard
3.75852	0.277229	standard
3.77055	0.527502	standard
3.78263	0.277406	standard
1.71054	0.0502739	standard
1.71573	0.0587693	standard
1.72097	0.0661364	standard
1.72535	0.0996672	standard
1.73003	0.0950098	standard
1.73354	0.133466	standard
1.73908	0.145339	standard
1.74352	0.129704	standard
1.74766	0.163181	standard
1.75239	0.133974	standard
1.75738	0.115582	standard
1.76275	0.108698	standard
1.7746	0.0121683	standard
1.78436	0.0810282	standard
1.79592	0.141289	standard
1.79944	0.121681	standard
1.80657	0.152176	standard
1.81018	0.169255	standard
1.82149	0.162248	standard
1.82869	0.0699172	standard
1.83364	0.0998974	standard
1.84402	0.0700808	standard
1.87747	0.0258156	standard
1.89005	0.0647141	standard
1.89725	0.0792329	standard
1.90281	0.0872056	standard
1.91007	0.217387	standard
1.91356	0.149163	standard
1.92315	0.313282	standard
1.93164	0.224632	standard
1.93527	0.270555	standard
1.94157	0.176482	standard
1.94657	0.189256	standard
1.95346	0.0928314	standard
1.95874	0.088469	standard
1.96626	0.034558	standard
1.97345	0.0213769	standard
1.97862	0.0147958	standard
3.03008	0.532906	standard
3.04259	1.00046	standard
3.05507	0.532042	standard
3.76049	0.272605	standard
3.77053	0.51862	standard
3.78061	0.272441	standard
1.7148	0.0539434	standard
1.71898	0.0614137	standard
1.7237	0.0687918	standard
1.72748	0.111874	standard
1.73144	0.0954875	standard
1.73456	0.130668	standard
1.73891	0.140928	standard
1.74315	0.124302	standard
1.74691	0.175064	standard
1.75069	0.125774	standard
1.7553	0.11018	standard
1.75957	0.103307	standard
1.78832	0.0765962	standard
1.79827	0.135203	standard
1.80136	0.116705	standard
1.80741	0.150218	standard
1.81046	0.162898	standard
1.8203	0.159804	standard
1.82648	0.0735529	standard
1.83063	0.100017	standard
1.83966	0.0688379	standard
1.88302	0.0259345	standard
1.89385	0.0683966	standard
1.90002	0.0754192	standard
1.90491	0.0909202	standard
1.91095	0.195824	standard
1.91749	0.137991	standard
1.92202	0.312111	standard
1.92809	0.18487	standard
1.93274	0.316172	standard
1.93864	0.139592	standard
1.94188	0.176059	standard
1.94502	0.204841	standard
1.95172	0.0901754	standard
1.95591	0.0900257	standard
1.96233	0.0395618	standard
1.96881	0.0231554	standard
1.97289	0.0175623	standard
3.03184	0.528928	standard
3.04256	1.00026	standard
3.05329	0.52819	standard
3.7619	0.270454	standard
3.77054	0.515813	standard
3.77917	0.27073	standard
1.71648	0.0557398	standard
1.72031	0.0626337	standard
1.7249	0.0710378	standard
1.72828	0.116782	standard
1.73202	0.0960698	standard
1.73498	0.131326	standard
1.73883	0.139596	standard
1.743	0.123982	standard
1.74648	0.178735	standard
1.75001	0.123337	standard
1.75439	0.108888	standard
1.75828	0.10176	standard
1.7899	0.0759969	standard
1.79923	0.133647	standard
1.80209	0.115788	standard
1.80776	0.150772	standard
1.81046	0.159298	standard
1.81982	0.159813	standard
1.82561	0.0752969	standard
1.82945	0.100214	standard
1.83787	0.0686904	standard
1.88525	0.0262456	standard
1.89536	0.0705623	standard
1.90115	0.0744265	standard
1.90573	0.0930373	standard
1.9113	0.190463	standard
1.92225	0.292506	standard
1.92924	0.189126	standard
1.93251	0.325908	standard
1.93886	0.135685	standard
1.94225	0.202086	standard
1.94486	0.18179	standard
1.95097	0.0908253	standard
1.95479	0.0909461	standard
1.96075	0.042247	standard
1.96693	0.0240079	standard
1.97072	0.0186162	standard
3.03255	0.529602	standard
3.04256	1.00037	standard
3.05257	0.52907	standard
3.76246	0.270818	standard
3.77052	0.516458	standard
3.77858	0.271028	standard
1.71797	0.0573812	standard
1.72148	0.0641879	standard
1.72577	0.0722735	standard
1.72902	0.120726	standard
1.73249	0.09668	standard
1.73536	0.131805	standard
1.73879	0.139642	standard
1.74282	0.123249	standard
1.7461	0.182739	standard
1.74934	0.122083	standard
1.75358	0.107631	standard
1.75711	0.100929	standard
1.79131	0.0757518	standard
1.80005	0.132506	standard
1.8028	0.114482	standard
1.80807	0.150236	standard
1.81066	0.158724	standard
1.81937	0.160022	standard
1.82481	0.0768674	standard
1.8284	0.100785	standard
1.83634	0.0687253	standard
1.88718	0.0265749	standard
1.8967	0.0724292	standard
1.90209	0.0733693	standard
1.90645	0.095735	standard
1.91163	0.186163	standard
1.91675	0.093853	standard
1.92126	0.278026	standard
1.93186	0.284786	standard
1.94133	0.206258	standard
1.9446	0.176464	standard
1.95033	0.0914375	standard
1.9539	0.0916943	standard
1.9559	0.070986	standard
1.95949	0.0443394	standard
1.9653	0.0249388	standard
1.96874	0.019789	standard
3.03317	0.53106	standard
3.04256	1.0004	standard
3.05195	0.530443	standard
3.76296	0.271676	standard
3.77051	0.518516	standard
3.77809	0.271819	standard
1.72045	0.0600134	standard
1.72337	0.0661593	standard
1.72734	0.0744821	standard
1.73021	0.125892	standard
1.73326	0.097908	standard
1.73579	0.129513	standard
1.73699	0.128858	standard
1.73871	0.140402	standard
1.74253	0.12125	standard
1.7454	0.183118	standard
1.74825	0.118523	standard
1.7522	0.104813	standard
1.75521	0.098477	standard
1.79369	0.0747668	standard
1.80146	0.130403	standard
1.8039	0.112412	standard
1.80858	0.150445	standard
1.81092	0.155733	standard
1.81869	0.159096	standard
1.82348	0.0788694	standard
1.8267	0.100763	standard
1.83376	0.0684165	standard
1.8904	0.0271326	standard
1.89888	0.0755896	standard
1.90373	0.0718995	standard
1.90755	0.0984958	standard
1.91215	0.176897	standard
1.91676	0.0924019	standard
1.92153	0.243959	standard
1.92556	0.116355	standard
1.93045	0.251212	standard
1.93374	0.187028	standard
1.93577	0.135012	standard
1.93886	0.158131	standard
1.94147	0.171121	standard
1.94417	0.173177	standard
1.94931	0.0922191	standard
1.95236	0.0930784	standard
1.9544	0.0742387	standard
1.95733	0.0483231	standard
1.96264	0.0263693	standard
1.96558	0.0216547	standard
3.03418	0.530133	standard
3.04254	1.00008	standard
3.05091	0.529923	standard
3.76383	0.271559	standard
3.77051	0.515864	standard
3.77729	0.271124	standard
1.72144	0.0609834	standard
1.72419	0.0669048	standard
1.72804	0.0758605	standard
1.73071	0.128762	standard
1.73353	0.0979036	standard
1.73611	0.131297	standard
1.73715	0.13221	standard
1.73866	0.140561	standard
1.74231	0.120688	standard
1.74512	0.182911	standard
1.74784	0.116922	standard
1.75161	0.104611	standard
1.75434	0.0983623	standard
1.79468	0.0744939	standard
1.80204	0.128597	standard
1.80441	0.110985	standard
1.80884	0.150288	standard
1.81094	0.153649	standard
1.81839	0.159302	standard
1.82293	0.0797557	standard
1.82595	0.10155	standard
1.83267	0.0684268	standard
1.89179	0.0274588	standard
1.89982	0.076245	standard
1.90437	0.0708982	standard
1.90807	0.101298	standard
1.91237	0.175371	standard
1.91672	0.0927404	standard
1.92104	0.227563	standard
1.92939	0.192691	standard
1.93128	0.172385	standard
1.93414	0.180466	standard
1.93635	0.145998	standard
1.9391	0.132206	standard
1.94149	0.169169	standard
1.94394	0.173785	standard
1.94883	0.0925516	standard
1.95177	0.0932694	standard
1.95374	0.076229	standard
1.95645	0.0501012	standard
1.9615	0.0270644	standard
1.96429	0.02243	standard
3.03463	0.530521	standard
3.04255	1.00019	standard
3.05045	0.530992	standard
3.76413	0.271539	standard
3.77051	0.515346	standard
3.7769	0.271528	standard
1.72233	0.0620101	standard
1.72493	0.0679935	standard
1.72863	0.0772938	standard
1.73114	0.130724	standard
1.73383	0.0992451	standard
1.73616	0.128878	standard
1.7375	0.132518	standard
1.73865	0.141032	standard
1.74222	0.121098	standard
1.74482	0.18304	standard
1.74736	0.116637	standard
1.75104	0.103618	standard
1.75365	0.0973918	standard
1.79558	0.0744168	standard
1.80263	0.127516	standard
1.8048	0.111297	standard
1.80905	0.152835	standard
1.81102	0.153738	standard
1.81811	0.159529	standard
1.82243	0.0808343	standard
1.82534	0.101121	standard
1.83173	0.068575	standard
1.89298	0.0278047	standard
1.90062	0.0780995	standard
1.90501	0.0708825	standard
1.90844	0.102333	standard
1.91257	0.174349	standard
1.91676	0.093645	standard
1.92081	0.215673	standard
1.92448	0.111554	standard
1.92855	0.185548	standard
1.93195	0.15056	standard
1.93449	0.182829	standard
1.9363	0.164666	standard
1.93929	0.12461	standard
1.94147	0.16698	standard
1.94383	0.173751	standard
1.94601	0.0986833	standard
1.94845	0.0933088	standard
1.9512	0.0939216	standard
1.95319	0.0780165	standard
1.95567	0.0519907	standard
1.96051	0.02781	standard
1.96311	0.0233464	standard
3.035	0.532909	standard
3.04255	1.0002	standard
3.05005	0.532685	standard
3.76445	0.27194	standard
3.77052	0.517203	standard
3.7766	0.272359	standard
1.72391	0.0635995	standard
1.72622	0.0693993	standard
1.72961	0.0785754	standard
1.73191	0.132672	standard
1.73429	0.0992611	standard
1.73661	0.130862	standard
1.73766	0.13566	standard
1.73869	0.142619	standard
1.74191	0.119377	standard
1.74433	0.179826	standard
1.74668	0.113752	standard
1.75005	0.102339	standard
1.75236	0.0958792	standard
1.79716	0.0737615	standard
1.80354	0.127999	standard
1.80552	0.109889	standard
1.80942	0.151338	standard
1.8112	0.152584	standard
1.81768	0.160094	standard
1.82161	0.082505	standard
1.82397	0.101584	standard
1.82418	0.101607	standard
1.83004	0.0683695	standard
1.89511	0.0281965	standard
1.90208	0.0796185	standard
1.906	0.0694023	standard
1.90941	0.103963	standard
1.91294	0.170365	standard
1.91685	0.0958339	standard
1.92028	0.202108	standard
1.92367	0.0643043	standard
1.92777	0.197638	standard
1.93294	0.144204	standard
1.93486	0.202306	standard
1.93657	0.126697	standard
1.93947	0.119783	standard
1.94143	0.165441	standard
1.94357	0.171886	standard
1.94564	0.101951	standard
1.94782	0.0934617	standard
1.95031	0.0949719	standard
1.95211	0.0816427	standard
1.95429	0.0551073	standard
1.95883	0.0290128	standard
1.96102	0.0249986	standard
3.03569	0.531827	standard
3.04254	1.00009	standard
3.04937	0.531982	standard
3.76502	0.27175	standard
3.77055	0.517748	standard
3.77601	0.27213	standard
1.72629	0.0670325	standard
1.7281	0.0723018	standard
1.73109	0.081765	standard
1.73299	0.135591	standard
1.7351	0.101208	standard
1.73693	0.128414	standard
1.7386	0.14562	standard
1.74151	0.117633	standard
1.74359	0.176074	standard
1.74549	0.112571	standard
1.74847	0.10121	standard
1.75027	0.0949518	standard
1.79964	0.073398	standard
1.80496	0.125705	standard
1.80671	0.107504	standard
1.80999	0.154466	standard
1.81141	0.147823	standard
1.81698	0.157209	standard
1.82031	0.0851521	standard
1.82228	0.105079	standard
1.82742	0.0686438	standard
1.89833	0.0292508	standard
1.90421	0.0835921	standard
1.90758	0.0681322	standard
1.91038	0.109455	standard
1.91343	0.165525	standard
1.91683	0.10033	standard
1.91945	0.192258	standard
1.92597	0.147578	standard
1.92845	0.0776004	standard
1.93039	0.0795315	standard
1.93182	0.0773288	standard
1.93415	0.128556	standard
1.93595	0.163033	standard
1.93747	0.117083	standard
1.93983	0.11647	standard
1.94147	0.166676	standard
1.9432	0.172452	standard
1.945	0.107097	standard
1.9468	0.0947714	standard
1.94896	0.0959838	standard
1.95054	0.0881593	standard
1.95229	0.0605865	standard
1.95615	0.0308716	standard
1.95807	0.0270678	standard
3.03674	0.531611	standard
3.04253	1.00007	standard
3.04832	0.531767	standard
3.76583	0.271728	standard
3.77054	0.521295	standard
3.77521	0.272603	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-ornithine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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