L-anserine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01868
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
	Note 1	higher field for 25,26,21 region

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	18	19	20	28	27	25	26	29	21	22	23	24
18	3.76	-12.5	-12.5	0	0	0	0	0	0	0	0	0
19	0	3.76	-12.5	0	0	0	0	0	0	0	0	0
20	0	0	3.76	0	0	0	0	0	0	0	0	0
28	0	0	0	8.164	0.4	0	0	0	0	0	0	0
27	0	0	0	0	7.057	0	0	0	0	0	0	0
25	0	0	0	0	0	3.219	-15.419	5.122	0	0	0	0
26	0	0	0	0	0	0	3.029	9.149	0	0	0	0
29	0	0	0	0	0	0	0	4.484	0	0	0	0
21	0	0	0	0	0	0	0	0	3.215	-13.845	7.15	7.411
22	0	0	0	0	0	0	0	0	0	3.197	6.276	7.08
23	0	0	0	0	0	0	0	0	0	0	2.653	-16.302
24	0	0	0	0	0	0	0	0	0	0	0	2.704

Spectra

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

PPM	Amplitude	Peak Type
2.61853	0.0137452	standard
2.63207	0.0263469	standard
2.65091	0.048514	standard
2.66467	0.0860729	standard
2.67798	0.0898513	standard
2.69199	0.0871973	standard
2.70639	0.052712	standard
2.72455	0.027409	standard
2.73884	0.0155562	standard
3.00288	0.0462971	standard
3.02116	0.0494473	standard
3.03369	0.0654452	standard
3.05194	0.0633252	standard
3.16229	0.00817345	standard
3.17597	0.0176335	standard
3.19445	0.105301	standard
3.20313	0.169311	standard
3.20876	0.192513	standard
3.21586	0.0929598	standard
3.22258	0.079488	standard
3.23022	0.0659301	standard
3.24048	0.0563184	standard
3.75995	1.0	standard
4.46973	0.0589311	standard
4.48004	0.065582	standard
4.48778	0.065581	standard
4.49809	0.0589311	standard
7.0573	0.320248	standard
8.16392	0.320245	standard
2.52086	0.0610041	standard
2.67404	0.171931	standard
2.81197	0.192589	standard
3.07171	0.299575	standard
3.20756	0.382349	standard
3.75994	1.0	standard
4.31916	0.075262	standard
4.46799	0.0745441	standard
4.5216	0.070329	standard
4.67221	0.0474201	standard
7.05733	0.317714	standard
8.16396	0.317621	standard
2.56431	0.0671201	standard
2.67358	0.175912	standard
2.77778	0.172003	standard
2.90352	0.0317121	standard
3.01947	0.119038	standard
3.1075	0.276831	standard
3.16567	0.23009	standard
3.20503	0.307847	standard
3.3206	0.0810861	standard
3.45341	0.0218641	standard
3.75995	1.0	standard
4.37113	0.068793	standard
4.46769	0.0722413	standard
4.51004	0.0689971	standard
4.607	0.0509	standard
7.05735	0.319962	standard
8.16397	0.319923	standard
2.59039	0.0740121	standard
2.67425	0.182333	standard
2.75684	0.153245	standard
2.83241	0.0321141	standard
2.94717	0.0296221	standard
3.02867	0.0998741	standard
3.13063	0.324134	standard
3.20543	0.2791	standard
3.29873	0.090544	standard
3.38666	0.0255451	standard
3.75995	1.0	standard
4.39831	0.065984	standard
4.46852	0.070412	standard
4.50475	0.067607	standard
4.57531	0.0526183	standard
7.0573	0.319934	standard
8.16392	0.319764	standard
2.60011	0.0762871	standard
2.67477	0.184175	standard
2.74902	0.148096	standard
2.85953	0.028131	standard
2.95822	0.029161	standard
3.0313	0.0948322	standard
3.13293	0.319329	standard
3.20583	0.272724	standard
3.28886	0.0952672	standard
3.36519	0.027768	standard
3.75995	1.0	standard
4.40751	0.0650191	standard
4.46925	0.069803	standard
4.50294	0.067181	standard
4.56486	0.05339	standard
7.05735	0.320079	standard
8.16397	0.319779	standard
2.44092	0.00330313	standard
2.6081	0.077594	standard
2.6753	0.184107	standard
2.74261	0.14293	standard
2.87899	0.0275	standard
2.96796	0.029749	standard
3.03314	0.0910483	standard
3.13986	0.265477	standard
3.2061	0.268833	standard
3.28058	0.099141	standard
3.34823	0.029985	standard
3.75995	1.0	standard
4.4149	0.0643121	standard
4.46993	0.069261	standard
4.50142	0.0668094	standard
4.5566	0.053938	standard
7.0573	0.320414	standard
8.16392	0.320387	standard
2.55429	0.00552912	standard
2.5894	0.0120313	standard
2.63621	0.0633307	standard
2.6504	0.0733113	standard
2.67126	0.128073	standard
2.68364	0.130573	standard
2.70527	0.0874695	standard
2.71775	0.0785454	standard
2.76521	0.012679	standard
2.80007	0.00815925	standard
2.95978	0.0355575	standard
3.00518	0.0396137	standard
3.03678	0.075372	standard
3.08199	0.0797353	standard
3.17313	0.202724	standard
3.20553	0.26552	standard
3.24242	0.111183	standard
3.27732	0.0454291	standard
3.75995	1.0	standard
4.44884	0.0603527	standard
4.47507	0.0666561	standard
4.49351	0.0652614	standard
4.51976	0.0574304	standard
7.0573	0.320448	standard
8.16392	0.320475	standard
2.59099	0.0085275	standard
2.61399	0.0175967	standard
2.64523	0.0546256	standard
2.66716	0.129939	standard
2.68885	0.138478	standard
2.71124	0.0612203	standard
2.74197	0.0180413	standard
2.76542	0.0108651	standard
2.98435	0.0413053	standard
3.01478	0.0445325	standard
3.03567	0.0701268	standard
3.06601	0.0699367	standard
3.1376	0.00685613	standard
3.18447	0.16515	standard
3.20571	0.262993	standard
3.22982	0.102146	standard
3.25613	0.0522651	standard
3.75995	1.0	standard
4.46047	0.0592643	standard
4.47763	0.0656985	standard
4.49038	0.0651057	standard
4.50764	0.0586265	standard
7.05735	0.321186	standard
8.16392	0.319345	standard
2.60845	0.0113558	standard
2.62554	0.0226582	standard
2.64906	0.050792	standard
2.66655	0.101688	standard
2.68448	0.079321	standard
2.68993	0.102459	standard
2.70802	0.0555938	standard
2.73091	0.0231054	standard
2.74862	0.0134272	standard
2.99604	0.0444351	standard
3.0189	0.0475496	standard
3.03458	0.0674186	standard
3.05739	0.0656391	standard
3.15288	0.0072315	standard
3.19007	0.12853	standard
3.19469	0.12854	standard
3.20731	0.226675	standard
3.22083	0.0905699	standard
3.22543	0.0880551	standard
3.23303	0.0691859	standard
3.24611	0.0552735	standard
3.75995	1.0	standard
4.46618	0.0589308	standard
4.47907	0.0655769	standard
4.48874	0.0655749	standard
4.50163	0.0589299	standard
7.0573	0.320644	standard
8.16392	0.320644	standard
2.61852	0.0137561	standard
2.63207	0.0263681	standard
2.65091	0.0485675	standard
2.66462	0.0856435	standard
2.67798	0.089864	standard
2.69199	0.0872353	standard
2.70639	0.052865	standard
2.72454	0.027422	standard
2.73884	0.0155662	standard
3.00288	0.0463252	standard
3.02116	0.0494753	standard
3.03369	0.0654783	standard
3.05194	0.0633582	standard
3.16228	0.00817733	standard
3.17597	0.0176415	standard
3.19445	0.105329	standard
3.20313	0.169366	standard
3.20876	0.192589	standard
3.21586	0.0929841	standard
3.22258	0.079516	standard
3.23022	0.0659592	standard
3.24047	0.0563486	standard
3.75995	1.0	standard
4.46973	0.0589611	standard
4.48004	0.065612	standard
4.48778	0.065611	standard
4.49809	0.0589611	standard
7.0573	0.320704	standard
8.16392	0.320704	standard
2.62495	0.0160192	standard
2.63616	0.0295791	standard
2.65199	0.0468919	standard
2.6633	0.0799194	standard
2.67472	0.0509352	standard
2.68141	0.0488454	standard
2.6934	0.081744	standard
2.70555	0.0513681	standard
2.72054	0.0308406	standard
2.73251	0.01735	standard
3.00734	0.0475191	standard
3.02264	0.0506587	standard
3.03309	0.0639957	standard
3.04827	0.0616992	standard
3.16851	0.00906709	standard
3.17987	0.019134	standard
3.1917	0.0778639	standard
3.20273	0.185209	standard
3.20944	0.16994	standard
3.22061	0.074545	standard
3.22833	0.0656281	standard
3.23668	0.057083	standard
3.75995	1.0	standard
4.47209	0.0589189	standard
4.48062	0.0654685	standard
4.4871	0.0653938	standard
4.49573	0.0587994	standard
7.05735	0.318441	standard
8.16397	0.318985	standard
2.62939	0.0178432	standard
2.63903	0.0324234	standard
2.65258	0.0455975	standard
2.66225	0.075951	standard
2.67193	0.0439764	standard
2.6843	0.0428389	standard
2.69454	0.0781208	standard
2.70497	0.050125	standard
2.71777	0.0337187	standard
2.72806	0.0187634	standard
3.01051	0.0483791	standard
3.02362	0.0515676	standard
3.0325	0.0629884	standard
3.04559	0.0605202	standard
3.17301	0.0103505	standard
3.18262	0.020784	standard
3.19269	0.0709028	standard
3.20268	0.148361	standard
3.20989	0.161759	standard
3.21121	0.161728	standard
3.21935	0.0719407	standard
3.22698	0.0678579	standard
3.23405	0.0576504	standard
3.75995	1.0	standard
4.47377	0.0588078	standard
4.4811	0.0654617	standard
4.48661	0.0654617	standard
4.49395	0.0588076	standard
7.0573	0.317363	standard
8.16392	0.318426	standard
2.63117	0.0184416	standard
2.64011	0.0335381	standard
2.65278	0.0456553	standard
2.66181	0.0749584	standard
2.67073	0.042518	standard
2.6854	0.0423667	standard
2.69499	0.0770431	standard
2.70478	0.0497311	standard
2.71669	0.0349158	standard
2.72627	0.0185845	standard
3.0118	0.0488821	standard
3.02402	0.0520223	standard
3.0323	0.0626645	standard
3.0445	0.0601951	standard
3.17468	0.010767	standard
3.18372	0.0217468	standard
3.19314	0.0688318	standard
3.20195	0.138882	standard
3.20582	0.123735	standard
3.20992	0.166425	standard
3.21875	0.0716633	standard
3.22653	0.0703784	standard
3.23309	0.0580893	standard
3.75995	1.0	standard
4.47446	0.0589163	standard
4.4813	0.0656261	standard
4.48642	0.065625	standard
4.49326	0.0589164	standard
7.05735	0.322166	standard
8.16392	0.317497	standard
2.63266	0.0190355	standard
2.64105	0.0347201	standard
2.65287	0.0457185	standard
2.66141	0.0725366	standard
2.66984	0.0413858	standard
2.68649	0.041352	standard
2.69538	0.0756701	standard
2.70458	0.0490412	standard
2.71579	0.0365496	standard
2.72479	0.0191611	standard
3.01289	0.0492222	standard
3.02431	0.0523765	standard
3.0321	0.0622356	standard
3.04351	0.0596912	standard
3.17625	0.0113393	standard
3.18469	0.0226071	standard
3.19341	0.0664072	standard
3.20153	0.14141	standard
3.20973	0.171391	standard
3.21835	0.0713782	standard
3.22603	0.073343	standard
3.23211	0.058741	standard
3.75995	1.0	standard
4.47495	0.0587789	standard
4.48139	0.0651828	standard
4.48633	0.0652841	standard
4.49267	0.0589388	standard
7.05735	0.320509	standard
8.16397	0.320536	standard
2.63513	0.0201047	standard
2.64263	0.0367439	standard
2.65317	0.0447969	standard
2.66067	0.070722	standard
2.66816	0.0399701	standard
2.68818	0.0397788	standard
2.69618	0.0734802	standard
2.70439	0.0474047	standard
2.71426	0.0384852	standard
2.72221	0.0201583	standard
3.01467	0.0497761	standard
3.0249	0.0529525	standard
3.03181	0.0617819	standard
3.04193	0.0591642	standard
3.1787	0.0124063	standard
3.1862	0.0241504	standard
3.19407	0.0642999	standard
3.20165	0.141585	standard
3.20925	0.173179	standard
3.21321	0.097645	standard
3.21763	0.0726904	standard
3.225	0.0775309	standard
3.23067	0.0597629	standard
3.75995	1.0	standard
4.47593	0.058804	standard
4.48168	0.0653137	standard
4.48604	0.0654271	standard
4.49169	0.0589838	standard
7.05735	0.317492	standard
8.16392	0.323033	standard
2.63622	0.0205909	standard
2.64322	0.0372158	standard
2.65327	0.0444742	standard
2.66036	0.0700752	standard
2.66747	0.0393939	standard
2.68897	0.0392435	standard
2.69647	0.073133	standard
2.70429	0.0470624	standard
2.71362	0.0384732	standard
2.72123	0.0205035	standard
3.01547	0.0499661	standard
3.0251	0.0530616	standard
3.03171	0.0614227	standard
3.04133	0.0588332	standard
3.17979	0.0129192	standard
3.18688	0.0249408	standard
3.19427	0.0628715	standard
3.20174	0.131459	standard
3.20899	0.165293	standard
3.21367	0.0934915	standard
3.21729	0.0742927	standard
3.22463	0.0786838	standard
3.22999	0.0606372	standard
3.75995	1.0	standard
4.47643	0.0589153	standard
4.48177	0.0652704	standard
4.48595	0.0652704	standard
4.49129	0.0589153	standard
7.0573	0.321897	standard
8.16392	0.321898	standard
2.63711	0.0209773	standard
2.64382	0.0377591	standard
2.65326	0.0441631	standard
2.66012	0.0697961	standard
2.66677	0.0389817	standard
2.68956	0.0386487	standard
2.69677	0.072145	standard
2.70419	0.0468447	standard
2.71307	0.0394002	standard
2.72024	0.0209232	standard
3.01616	0.0501872	standard
3.0253	0.053343	standard
3.03151	0.0612881	standard
3.04064	0.0586232	standard
3.18077	0.0134514	standard
3.18747	0.025735	standard
3.19446	0.0622611	standard
3.20156	0.115886	standard
3.20941	0.157495	standard
3.21395	0.0909477	standard
3.21706	0.0748546	standard
3.22425	0.078818	standard
3.22952	0.0617201	standard
3.75995	1.0	standard
4.47672	0.0587685	standard
4.48187	0.0651217	standard
4.48585	0.0652496	standard
4.4909	0.05897	standard
7.0573	0.320709	standard
8.16392	0.320713	standard
2.63869	0.0217421	standard
2.64476	0.0392088	standard
2.65137	0.032328	standard
2.65336	0.0434124	standard
2.65962	0.0678339	standard
2.66568	0.0381386	standard
2.69075	0.0377415	standard
2.69732	0.0703475	standard
2.7041	0.0466326	standard
2.71208	0.0406899	standard
2.71865	0.0215881	standard
3.01735	0.0505993	standard
3.02559	0.0536589	standard
3.03131	0.0608899	standard
3.03965	0.0582482	standard
3.18235	0.0144044	standard
3.18839	0.0273456	standard
3.19484	0.0611909	standard
3.20103	0.097392	standard
3.20366	0.0759993	standard
3.2101	0.153509	standard
3.21449	0.0906814	standard
3.21639	0.0800638	standard
3.22364	0.0763378	standard
3.22856	0.064687	standard
3.75995	1.0	standard
4.47741	0.0588771	standard
4.48207	0.065292	standard
4.48565	0.065292	standard
4.49031	0.0588771	standard
7.0573	0.31794	standard
8.16392	0.317892	standard
2.64106	0.0228938	standard
2.64619	0.0411547	standard
2.65166	0.0329089	standard
2.65346	0.0424413	standard
2.65878	0.0655572	standard
2.6639	0.0368386	standard
2.69263	0.0364329	standard
2.69816	0.0683753	standard
2.7039	0.0463443	standard
2.7107	0.0425344	standard
2.71628	0.0226401	standard
3.01913	0.0512142	standard
3.02618	0.054402	standard
3.03092	0.060329	standard
3.03796	0.0575122	standard
3.18471	0.0160484	standard
3.18986	0.0298116	standard
3.19531	0.0596641	standard
3.2005	0.0861339	standard
3.2054	0.0905454	standard
3.21093	0.143199	standard
3.21545	0.101471	standard
3.22294	0.0696113	standard
3.2269	0.0701282	standard
3.75995	1.0	standard
4.47839	0.0587976	standard
4.48236	0.065335	standard
4.48536	0.065335	standard
4.48932	0.0587968	standard
7.05735	0.32064	standard
8.16397	0.320539	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-anserine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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