N-Acetyl-L-glutamic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01328
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
	Note 1	None

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	21	17	18	19	20
14	2.02	-14.9	-14.9	0	0	0	0	0
15	0	2.02	-14.9	0	0	0	0	0
16	0	0	2.02	0	0	0	0	0
21	0	0	0	4.095	9.0	4.0	0	0
17	0	0	0	0	1.863	-13.268	8.3	8.3
18	0	0	0	0	0	2.042	8.272	8.313
19	0	0	0	0	0	0	2.221	-12.4
20	0	0	0	0	0	0	0	2.212

Spectra

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

PPM	Amplitude	Peak Type
1.82305	0.0176058	standard
1.84007	0.0491719	standard
1.84957	0.028755	standard
1.85725	0.0542747	standard
1.86654	0.0662455	standard
1.87416	0.0281682	standard
1.88359	0.0673433	standard
1.90069	0.0277268	standard
2.01982	1.0	standard
2.03349	0.0765143	standard
2.04211	0.0530735	standard
2.05056	0.0595153	standard
2.05971	0.0379303	standard
2.06819	0.0282332	standard
2.07622	0.0258324	standard
2.17608	0.00553341	standard
2.20097	0.184986	standard
2.21757	0.270715	standard
2.23312	0.103144	standard
2.23484	0.101425	standard
2.26004	0.00385012	standard
4.08236	0.0884024	standard
4.09033	0.091146	standard
4.10027	0.0911209	standard
4.10826	0.0884049	standard
1.24929	0.00277812	standard
1.36316	0.00389813	standard
1.53555	0.0130671	standard
1.70515	0.0314661	standard
2.02026	1.0	standard
2.12511	0.398799	standard
2.19216	0.234887	standard
2.38964	0.0438071	standard
2.52235	0.0157141	standard
3.63046	0.00234712	standard
3.69939	0.00365612	standard
3.93992	0.0482811	standard
4.06395	0.097598	standard
4.17192	0.0338861	standard
4.23817	0.0463411	standard
4.42623	0.00327613	standard
1.47127	0.00413913	standard
1.53317	0.00431013	standard
1.63533	0.0118721	standard
1.67163	0.0189841	standard
1.76581	0.039877	standard
1.80335	0.0368041	standard
1.85026	0.0578644	standard
1.91042	0.097854	standard
2.01984	1.0	standard
2.09642	0.226286	standard
2.16402	0.2514	standard
2.28658	0.0530422	standard
2.33988	0.053614	standard
2.41091	0.022984	standard
3.8209	0.00282413	standard
3.99234	0.052222	standard
4.06797	0.0840295	standard
4.19939	0.0607874	standard
4.32789	0.002982	standard
1.57869	0.00582312	standard
1.60329	0.00424013	standard
1.69459	0.016551	standard
1.73213	0.0227022	standard
1.81421	0.042269	standard
1.8584	0.0626576	standard
1.92326	0.0899255	standard
1.93685	0.0868611	standard
1.96592	0.131467	standard
2.01976	1.00001	standard
2.08339	0.163887	standard
2.16276	0.254539	standard
2.23011	0.105639	standard
2.2544	0.080581	standard
2.31176	0.0532212	standard
2.35661	0.0327112	standard
4.0187	0.0605111	standard
4.07158	0.08003	standard
4.11211	0.0635292	standard
4.17441	0.0718113	standard
1.6137	0.00680312	standard
1.71421	0.019206	standard
1.75138	0.0232082	standard
1.82805	0.0440371	standard
1.86392	0.054518	standard
1.92594	0.0869177	standard
1.95788	0.104843	standard
2.01977	1.00001	standard
2.07775	0.128446	standard
2.16011	0.277021	standard
2.18565	0.134804	standard
2.23018	0.113898	standard
2.24364	0.0980921	standard
2.30222	0.0560221	standard
2.33866	0.0374664	standard
4.0273	0.0640276	standard
4.046	0.049106	standard
4.07304	0.0805806	standard
4.11412	0.0690191	standard
4.16594	0.0750812	standard
1.64063	0.00766	standard
1.72972	0.021974	standard
1.7662	0.023616	standard
1.81565	0.0336153	standard
1.83787	0.0455101	standard
1.8635	0.048896	standard
1.92577	0.0774841	standard
1.95251	0.0953902	standard
2.01979	1.00001	standard
2.07564	0.105681	standard
2.15994	0.269928	standard
2.20293	0.098547	standard
2.23022	0.127726	standard
2.29454	0.0588763	standard
2.32445	0.0420012	standard
4.0341	0.067603	standard
4.07443	0.0819237	standard
4.11441	0.0737522	standard
4.1591	0.0776714	standard
1.75832	0.0123101	standard
1.8012	0.0365962	standard
1.82343	0.0271731	standard
1.84344	0.0438158	standard
1.86689	0.0644403	standard
1.88613	0.0277761	standard
1.90605	0.0732831	standard
1.94962	0.0458784	standard
1.96057	0.0355223	standard
1.98248	0.0434565	standard
2.01982	1.0	standard
2.06078	0.070078	standard
2.09174	0.026039	standard
2.10504	0.0351513	standard
2.12439	0.0340076	standard
2.17994	0.191553	standard
2.2214	0.258785	standard
2.25771	0.0798395	standard
2.26476	0.0742524	standard
4.06371	0.0847917	standard
4.0835	0.0885031	standard
4.10729	0.0875285	standard
4.1276	0.0850525	standard
1.79489	0.0149197	standard
1.82332	0.0427644	standard
1.83879	0.0282139	standard
1.8517	0.0493701	standard
1.86734	0.0670703	standard
1.8801	0.0278657	standard
1.89478	0.0711882	standard
1.9236	0.0329493	standard
1.98744	0.0327796	standard
2.01981	1.00002	standard
2.04142	0.0679829	standard
2.05526	0.0645702	standard
2.06917	0.0299935	standard
2.07323	0.0293074	standard
2.08503	0.0305986	standard
2.09831	0.0281958	standard
2.1912	0.195382	standard
2.21871	0.289597	standard
2.24465	0.096859	standard
2.24677	0.094896	standard
4.0739	0.0871027	standard
4.0872	0.0900565	standard
4.10354	0.0899016	standard
4.11687	0.0870451	standard
1.81264	0.0161138	standard
1.83394	0.0453426	standard
1.84572	0.0279983	standard
1.85528	0.0515694	standard
1.86694	0.06539	standard
1.87653	0.0275002	standard
1.88801	0.0674791	standard
1.90942	0.0290137	standard
2.00103	0.038585	standard
2.01985	1.0001	standard
2.04193	0.0562802	standard
2.05231	0.0598623	standard
2.06381	0.0337662	standard
2.07464	0.0284109	standard
2.08454	0.0260681	standard
2.16673	0.00478906	standard
2.19722	0.191167	standard
2.21791	0.282607	standard
2.23765	0.101235	standard
4.07917	0.0860379	standard
4.08914	0.0888288	standard
4.10148	0.0887847	standard
4.11147	0.0860933	standard
1.82305	0.0176078	standard
1.84007	0.04917	standard
1.84957	0.0286978	standard
1.85726	0.0547323	standard
1.86654	0.0662517	standard
1.87416	0.0281681	standard
1.88359	0.0673459	standard
1.90059	0.0277408	standard
2.01982	1.0	standard
2.03349	0.0765254	standard
2.04211	0.0530745	standard
2.05056	0.0595123	standard
2.05971	0.0379293	standard
2.06819	0.0282322	standard
2.07622	0.0258324	standard
2.17608	0.00553441	standard
2.20097	0.184991	standard
2.21757	0.270715	standard
2.23312	0.103145	standard
2.23484	0.101426	standard
2.26003	0.0038512	standard
4.08239	0.0884282	standard
4.09033	0.0911771	standard
4.10027	0.0911179	standard
4.10826	0.0882299	standard
1.82999	0.0182058	standard
1.84413	0.0500112	standard
1.85204	0.0287821	standard
1.85846	0.0551331	standard
1.86613	0.0660274	standard
1.87258	0.0281285	standard
1.88045	0.0661266	standard
1.89464	0.0265518	standard
2.01983	1.00004	standard
2.02771	0.0875764	standard
2.03502	0.0687665	standard
2.04223	0.0504614	standard
2.04931	0.0580431	standard
2.05687	0.0402409	standard
2.06394	0.0275677	standard
2.07057	0.0252474	standard
2.1824	0.00635907	standard
2.20356	0.163208	standard
2.21739	0.239039	standard
2.23005	0.0987311	standard
2.23213	0.0965506	standard
2.25299	0.00467232	standard
4.08451	0.0882466	standard
4.09112	0.0909052	standard
4.09945	0.0908235	standard
4.10608	0.0882054	standard
1.83485	0.0190498	standard
1.84695	0.0521774	standard
1.85383	0.028905	standard
1.85926	0.0560819	standard
1.86584	0.0653531	standard
1.8714	0.0278748	standard
1.87819	0.064631	standard
1.89028	0.0255068	standard
2.01982	1.00002	standard
2.0301	0.0668698	standard
2.03613	0.0654293	standard
2.04233	0.0491546	standard
2.04856	0.0575596	standard
2.0548	0.0412003	standard
2.06086	0.027252	standard
2.06661	0.0249327	standard
2.18694	0.00730831	standard
2.1988	0.0188705	standard
2.20552	0.136205	standard
2.21637	0.207933	standard
2.21809	0.207843	standard
2.22784	0.0951422	standard
2.23023	0.0921957	standard
2.23565	0.0174011	standard
2.24801	0.00566556	standard
4.086	0.0884357	standard
4.09172	0.09111	standard
4.09888	0.0912595	standard
4.1045	0.0886026	standard
1.83673	0.0190658	standard
1.84807	0.0522242	standard
1.85452	0.0289779	standard
1.8596	0.0566027	standard
1.86573	0.0649965	standard
1.87091	0.0277186	standard
1.87721	0.0640656	standard
1.88849	0.0250488	standard
2.01983	1.00001	standard
2.03099	0.0617701	standard
2.03648	0.0639042	standard
2.04231	0.0484174	standard
2.0482	0.0576395	standard
2.05396	0.041336	standard
2.05968	0.0268326	standard
2.06502	0.0245896	standard
2.18877	0.00777612	standard
2.19982	0.019536	standard
2.20552	0.119456	standard
2.20681	0.120626	standard
2.21619	0.1974	standard
2.21817	0.197123	standard
2.22691	0.0920673	standard
2.22948	0.088756	standard
2.23454	0.0182096	standard
2.24603	0.00611801	standard
4.08664	0.0877352	standard
4.09192	0.0904953	standard
4.09858	0.090415	standard
4.10391	0.0877509	standard
1.83852	0.0196158	standard
1.84905	0.0528134	standard
1.85501	0.0292388	standard
1.85986	0.0571635	standard
1.86566	0.0658618	standard
1.87041	0.0279727	standard
1.8764	0.064567	standard
1.88701	0.0251268	standard
2.01983	1.00002	standard
2.03165	0.0597069	standard
2.03689	0.0633996	standard
2.04231	0.0481438	standard
2.04783	0.059366	standard
2.05322	0.0424294	standard
2.05859	0.0270542	standard
2.06354	0.0248062	standard
2.19035	0.00841176	standard
2.20065	0.0203775	standard
2.20602	0.114295	standard
2.20759	0.115916	standard
2.21604	0.192119	standard
2.21822	0.191471	standard
2.22619	0.0919891	standard
2.22881	0.0883187	standard
2.23361	0.0192568	standard
2.24435	0.0067507	standard
4.08718	0.0889905	standard
4.09212	0.0916385	standard
4.09838	0.0914768	standard
4.10341	0.0887873	standard
1.84129	0.0201148	standard
1.85072	0.0537334	standard
1.85599	0.0296614	standard
1.86033	0.0574733	standard
1.86538	0.0654234	standard
1.86972	0.0280441	standard
1.87499	0.0637496	standard
1.88443	0.0246208	standard
2.01982	1.0	standard
2.02804	0.0431091	standard
2.03292	0.056337	standard
2.03746	0.0637633	standard
2.0423	0.0476793	standard
2.04727	0.0584598	standard
2.05204	0.0437471	standard
2.0568	0.0269775	standard
2.06126	0.0247346	standard
2.19297	0.00950307	standard
2.20211	0.0222946	standard
2.20678	0.102148	standard
2.20901	0.10498	standard
2.21583	0.181178	standard
2.21838	0.179711	standard
2.22486	0.090467	standard
2.22776	0.085022	standard
2.23204	0.0213298	standard
2.24148	0.0079343	standard
4.08807	0.0894762	standard
4.09251	0.0921721	standard
4.09808	0.0922684	standard
4.10247	0.0893833	standard
1.84248	0.0203178	standard
1.8514	0.054877	standard
1.85639	0.0297078	standard
1.86045	0.058585	standard
1.86532	0.0657037	standard
1.86932	0.0281286	standard
1.87442	0.063961	standard
1.88334	0.0245048	standard
2.01982	1.0	standard
2.02878	0.0390643	standard
2.03336	0.0554611	standard
2.03776	0.0625708	standard
2.04238	0.0480078	standard
2.04708	0.0586155	standard
2.05154	0.0438053	standard
2.05601	0.0269513	standard
2.06027	0.0246514	standard
2.19411	0.0101102	standard
2.20279	0.023341	standard
2.20715	0.0986413	standard
2.20953	0.102287	standard
2.21571	0.176334	standard
2.21845	0.174937	standard
2.22435	0.0903709	standard
2.22728	0.084582	standard
2.2314	0.0222208	standard
2.2403	0.00849516	standard
4.08847	0.0897089	standard
4.09261	0.0923836	standard
4.09788	0.0921898	standard
4.10212	0.0894665	standard
1.84348	0.0204848	standard
1.85199	0.0549156	standard
1.85679	0.0297517	standard
1.86065	0.058452	standard
1.86527	0.0655832	standard
1.86902	0.0283021	standard
1.87388	0.062773	standard
1.88234	0.0242158	standard
2.01982	1.0	standard
2.02524	0.053862	standard
2.02951	0.0360727	standard
2.03386	0.0542651	standard
2.03796	0.0624706	standard
2.04239	0.0473586	standard
2.04679	0.0593107	standard
2.0511	0.0444072	standard
2.05532	0.0267986	standard
2.05938	0.0245802	standard
2.1951	0.010619	standard
2.20336	0.0242556	standard
2.20753	0.095825	standard
2.21005	0.100168	standard
2.21567	0.173622	standard
2.21846	0.172395	standard
2.22384	0.0901548	standard
2.22689	0.0831657	standard
2.23079	0.0233231	standard
2.23931	0.00903989	standard
4.08877	0.0894721	standard
4.09281	0.0922456	standard
4.09778	0.0924504	standard
4.10173	0.0897387	standard
1.84536	0.0206558	standard
1.85306	0.0555756	standard
1.85738	0.0297403	standard
1.86092	0.0586312	standard
1.8651	0.0652815	standard
1.86853	0.0283643	standard
1.87295	0.0618038	standard
1.88066	0.0240218	standard
2.01982	1.0	standard
2.02699	0.0388786	standard
2.03072	0.032498	standard
2.03461	0.0531337	standard
2.03839	0.0617652	standard
2.04236	0.0475207	standard
2.04641	0.0591847	standard
2.05031	0.0445059	standard
2.05413	0.0266407	standard
2.05779	0.0243244	standard
2.19678	0.0116957	standard
2.20428	0.0260336	standard
2.20811	0.0906128	standard
2.21098	0.0990766	standard
2.21549	0.16671	standard
2.21858	0.165599	standard
2.22292	0.0919205	standard
2.22621	0.0807603	standard
2.22978	0.0252026	standard
2.23747	0.0101354	standard
4.08936	0.0895889	standard
4.09301	0.092278	standard
4.09758	0.092511	standard
4.10113	0.0898739	standard
1.84814	0.0210618	standard
1.85467	0.056139	standard
1.85837	0.0298658	standard
1.86134	0.0592406	standard
1.86488	0.064819	standard
1.86784	0.0281878	standard
1.8715	0.0630118	standard
1.87798	0.0235579	standard
2.01982	1.0	standard
2.02944	0.0298464	standard
2.03252	0.029482	standard
2.0358	0.0511065	standard
2.03897	0.0600462	standard
2.04236	0.0457226	standard
2.04584	0.0578139	standard
2.04907	0.0452652	standard
2.05234	0.0264279	standard
2.05542	0.0241846	standard
2.19936	0.0138104	standard
2.20574	0.0298036	standard
2.20898	0.0838177	standard
2.21233	0.100312	standard
2.21522	0.159309	standard
2.21879	0.158284	standard
2.22158	0.0967223	standard
2.22523	0.0779399	standard
2.22827	0.0292795	standard
2.23475	0.0125754	standard
4.09025	0.089716	standard
4.09331	0.0923714	standard
4.09719	0.0923584	standard
4.10024	0.089507	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-Acetyl-L-glutamic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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