N-acetyl-L-glutamine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01252
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)
	pKa	3.76StrongestAcidic(HMDB06029)
	pKa	-0.75StrongestBasic(HMDB06029)
	Note 1	None

Sample description:

Compound	Type	Concentration
n-acetyl-L- glutamine	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	2.022	-14.9	-14.9	0	0	0	0	0
15	0	2.022	-14.9	0	0	0	0	0
16	0	0	2.022	0	0	0	0	0
21	0	0	0	4.149	8.989	4.602	0	0
17	0	0	0	0	1.912	-14.467	10.669	4.066
18	0	0	0	0	0	2.109	7.582	9.215
19	0	0	0	0	0	0	2.32	-14.917
20	0	0	0	0	0	0	0	2.313

Spectra

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

PPM	Amplitude	Peak Type
1.87284	0.0179413	standard
1.88665	0.0257734	standard
1.88912	0.0305403	standard
1.90221	0.0497811	standard
1.90643	0.0290067	standard
1.91451	0.0313888	standard
1.9195	0.0588332	standard
1.93168	0.0470938	standard
1.9364	0.0296166	standard
1.94908	0.0275329	standard
1.96544	0.00251725	standard
2.022	1.0	standard
2.07329	0.0231998	standard
2.08254	0.0249955	standard
2.08995	0.0508692	standard
2.09923	0.0547404	standard
2.10659	0.034998	standard
2.1113	0.0241843	standard
2.11606	0.0407008	standard
2.11825	0.0397949	standard
2.12805	0.0327058	standard
2.13545	0.0246788	standard
2.14469	0.0230561	standard
2.28446	0.00794631	standard
2.30117	0.183997	standard
2.31465	0.129709	standard
2.31772	0.248733	standard
2.33109	0.0912931	standard
2.3341	0.0885638	standard
2.34729	0.00692139	standard
2.36397	0.00330969	standard
4.13592	0.0865436	standard
4.14514	0.0889213	standard
4.15384	0.088936	standard
4.16308	0.0865299	standard
1.29859	0.00257613	standard
1.37397	0.00270912	standard
1.50807	0.00589112	standard
1.61713	0.015785	standard
1.72197	0.024515	standard
1.76734	0.0334671	standard
1.86256	0.0558001	standard
2.02222	1.0	standard
2.07725	0.279325	standard
2.1307	0.182409	standard
2.19892	0.29893	standard
2.22293	0.286372	standard
2.27871	0.226014	standard
2.44647	0.0402191	standard
2.48863	0.0420351	standard
2.60378	0.0176121	standard
3.75345	0.00362512	standard
3.98912	0.0519531	standard
4.04476	0.0321441	standard
4.12396	0.106225	standard
4.22171	0.0300461	standard
4.30443	0.0508401	standard
4.47037	0.00324112	standard
1.52156	0.00409513	standard
1.55489	0.00327413	standard
1.65754	0.00927912	standard
1.74384	0.0209111	standard
1.78331	0.0186311	standard
1.83558	0.0335961	standard
1.86256	0.0469694	standard
1.89777	0.0518824	standard
2.02206	1.00001	standard
2.09399	0.158982	standard
2.16847	0.189419	standard
2.25539	0.21578	standard
2.28867	0.15514	standard
2.32314	0.10568	standard
2.37216	0.0551891	standard
2.40977	0.0413251	standard
2.4345	0.050829	standard
2.49805	0.0257681	standard
3.86117	0.00206712	standard
4.04133	0.053743	standard
4.12581	0.0773893	standard
4.15886	0.061857	standard
4.18938	0.0358001	standard
4.25948	0.0646911	standard
1.62858	0.00624013	standard
1.73104	0.0155964	standard
1.75733	0.00699813	standard
1.80031	0.0242	standard
1.8211	0.0206221	standard
1.87516	0.0356046	standard
1.91185	0.0674256	standard
2.02186	1.00002	standard
2.0854	0.102325	standard
2.15284	0.102355	standard
2.20451	0.030844	standard
2.25037	0.218717	standard
2.28252	0.119215	standard
2.32354	0.104557	standard
2.34449	0.0726632	standard
2.35742	0.0679462	standard
2.40754	0.054582	standard
2.44739	0.0353571	standard
4.01044	0.00457612	standard
4.06855	0.0582473	standard
4.09842	0.0371613	standard
4.12911	0.0725161	standard
4.16636	0.0671277	standard
4.23299	0.0716723	standard
1.66389	0.00625512	standard
1.75346	0.0188045	standard
1.81767	0.026117	standard
1.83301	0.0224022	standard
1.88571	0.03658	standard
1.9137	0.056896	standard
1.93015	0.052131	standard
1.97487	0.0958832	standard
2.02203	1.00001	standard
2.08417	0.0870093	standard
2.09895	0.0810963	standard
2.1491	0.0814298	standard
2.18804	0.025792	standard
2.25909	0.214165	standard
2.32236	0.114376	standard
2.33772	0.088483	standard
2.3453	0.0858443	standard
2.39799	0.0572268	standard
2.43065	0.040799	standard
4.01431	0.00339212	standard
4.07755	0.0618211	standard
4.13021	0.074971	standard
4.16709	0.0716272	standard
4.22398	0.0754659	standard
1.69137	0.00701713	standard
1.77095	0.021035	standard
1.83087	0.027584	standard
1.84233	0.0241173	standard
1.85575	0.020978	standard
1.89309	0.0370873	standard
1.91544	0.0586146	standard
1.9483	0.043782	standard
1.97348	0.0921653	standard
2.02196	1.00003	standard
2.08407	0.0751284	standard
2.10021	0.0720126	standard
2.14586	0.0678506	standard
2.18029	0.026365	standard
2.23326	0.0689201	standard
2.26084	0.24004	standard
2.32097	0.126925	standard
2.33304	0.104883	standard
2.3904	0.0597383	standard
2.41753	0.0447753	standard
4.0847	0.0654372	standard
4.13123	0.0775718	standard
4.16693	0.0743142	standard
4.21672	0.0770084	standard
1.80877	0.0125593	standard
1.84668	0.0279679	standard
1.88153	0.0404828	standard
1.88913	0.0323686	standard
1.91331	0.0368561	standard
1.92296	0.0575872	standard
1.95495	0.059042	standard
1.96534	0.0404992	standard
1.99789	0.0610724	standard
2.02202	1.00002	standard
2.04556	0.0512083	standard
2.06353	0.0547236	standard
2.0884	0.0508693	standard
2.10434	0.0444205	standard
2.1278	0.0514966	standard
2.13906	0.0233752	standard
2.15224	0.016131	standard
2.16311	0.0196821	standard
2.17499	0.0274457	standard
2.19744	0.0263898	standard
2.24251	0.00886504	standard
2.28082	0.178748	standard
2.31848	0.220604	standard
2.35436	0.0771907	standard
2.36236	0.0719502	standard
2.39306	0.004958	standard
4.11624	0.0837368	standard
4.1392	0.086936	standard
4.1601	0.0862688	standard
4.18345	0.0841087	standard
1.84507	0.0153613	standard
1.87054	0.029747	standard
1.89375	0.0456121	standard
1.89755	0.0361151	standard
1.91501	0.0351238	standard
1.9221	0.0563759	standard
1.94309	0.0508842	standard
1.94993	0.0347781	standard
1.9717	0.0334568	standard
2.02201	1.0	standard
2.05029	0.031045	standard
2.06587	0.0283143	standard
2.07805	0.0535753	standard
2.09352	0.0555111	standard
2.10558	0.0393808	standard
2.11379	0.0217563	standard
2.12137	0.0463963	standard
2.13916	0.0222563	standard
2.14326	0.0232699	standard
2.15329	0.0257573	standard
2.16858	0.0242821	standard
2.26521	0.007404	standard
2.29172	0.177791	standard
2.31824	0.235143	standard
2.34163	0.0880447	standard
2.34604	0.0849779	standard
2.36727	0.00568702	standard
4.12708	0.0863946	standard
4.14239	0.0889368	standard
4.15671	0.0888506	standard
4.17215	0.0864336	standard
1.86252	0.0170103	standard
1.88236	0.0297673	standard
1.89912	0.048071	standard
1.91488	0.033049	standard
1.92074	0.0566924	standard
1.93618	0.0476693	standard
1.94159	0.0317284	standard
1.95771	0.0292382	standard
1.97765	0.00392908	standard
2.022	1.0	standard
2.06456	0.0244602	standard
2.07619	0.025754	standard
2.08544	0.052422	standard
2.097	0.0558816	standard
2.10619	0.0366024	standard
2.11223	0.0232291	standard
2.11799	0.0425829	standard
2.13243	0.0273166	standard
2.13361	0.0275448	standard
2.14219	0.0250198	standard
2.15371	0.0234421	standard
2.27716	0.00752527	standard
2.29757	0.180306	standard
2.31796	0.242966	standard
2.33513	0.0916818	standard
2.33843	0.0889818	standard
2.35473	0.00630765	standard
2.37581	0.00275901	standard
4.1326	0.0865207	standard
4.1441	0.0890222	standard
4.15493	0.0889747	standard
4.16645	0.0865579	standard
1.87284	0.0179413	standard
1.88665	0.0257702	standard
1.88912	0.0305362	standard
1.90221	0.049775	standard
1.90643	0.0290007	standard
1.91451	0.0313838	standard
1.9195	0.0588272	standard
1.93169	0.0471725	standard
1.93629	0.029811	standard
1.94908	0.0275239	standard
1.96545	0.00251613	standard
2.022	1.0	standard
2.07329	0.0231978	standard
2.08254	0.0249924	standard
2.08995	0.0508602	standard
2.09922	0.0545528	standard
2.10659	0.0350547	standard
2.1113	0.0241891	standard
2.11606	0.0406955	standard
2.11825	0.0397899	standard
2.12805	0.0327038	standard
2.13545	0.0246768	standard
2.14469	0.0230541	standard
2.28451	0.00796308	standard
2.30117	0.183984	standard
2.31465	0.129679	standard
2.31772	0.248724	standard
2.33109	0.091657	standard
2.33405	0.088887	standard
2.34724	0.00693204	standard
2.36398	0.00330953	standard
4.13595	0.086577	standard
4.14514	0.0889297	standard
4.15384	0.0889341	standard
4.16308	0.0865287	standard
1.87958	0.0186883	standard
1.89075	0.0248321	standard
1.89356	0.031932	standard
1.90409	0.0514902	standard
1.90792	0.0281506	standard
1.91417	0.0303989	standard
1.91855	0.0596805	standard
1.92862	0.0474888	standard
1.93276	0.0283724	standard
1.94313	0.0265637	standard
1.9572	0.00199156	standard
2.022	1.0	standard
2.07905	0.022737	standard
2.0868	0.0246293	standard
2.09303	0.0489513	standard
2.10071	0.0528721	standard
2.10689	0.033974	standard
2.11079	0.0248638	standard
2.11487	0.0400311	standard
2.11682	0.0431188	standard
2.12476	0.036448	standard
2.13099	0.0244836	standard
2.13864	0.0228511	standard
2.2894	0.00847216	standard
2.3036	0.185073	standard
2.31442	0.119051	standard
2.31756	0.249896	standard
2.32836	0.0899435	standard
2.33128	0.0871121	standard
2.34236	0.00763953	standard
2.35615	0.00394953	standard
4.13815	0.0865975	standard
4.14588	0.0889902	standard
4.15312	0.0890182	standard
4.1608	0.0865082	standard
1.88444	0.0191124	standard
1.89376	0.024037	standard
1.89666	0.0340755	standard
1.90543	0.0536421	standard
1.90891	0.0274305	standard
1.91384	0.0294931	standard
1.9178	0.0618691	standard
1.92634	0.0472327	standard
1.9301	0.0274222	standard
1.93887	0.0260207	standard
1.95126	0.00170168	standard
2.022	1.0	standard
2.08321	0.0226051	standard
2.08987	0.0245455	standard
2.09521	0.0462993	standard
2.10186	0.0514692	standard
2.1072	0.0331573	standard
2.11049	0.0255239	standard
2.11393	0.0388814	standard
2.11573	0.0452474	standard
2.12243	0.0385413	standard
2.12782	0.0243486	standard
2.13437	0.0227152	standard
2.29291	0.00904561	standard
2.30538	0.184966	standard
2.31434	0.11169	standard
2.31744	0.243694	standard
2.32645	0.0885461	standard
2.32928	0.0854162	standard
2.33886	0.0083056	standard
2.3506	0.00465837	standard
4.13979	0.086464	standard
4.14638	0.0889872	standard
4.15263	0.0890192	standard
4.15917	0.0866658	standard
1.88632	0.0194313	standard
1.89494	0.0234238	standard
1.89783	0.0346068	standard
1.90592	0.05285	standard
1.90934	0.0269911	standard
1.91374	0.0291343	standard
1.91753	0.0619997	standard
1.92539	0.0472152	standard
1.92912	0.0268046	standard
1.93719	0.0256108	standard
1.94896	0.00140492	standard
2.022	1.0	standard
2.0849	0.0225522	standard
2.09106	0.0244479	standard
2.0961	0.0455275	standard
2.10232	0.0500169	standard
2.1072	0.0329004	standard
2.11029	0.0257306	standard
2.11352	0.0382425	standard
2.11525	0.0450741	standard
2.12149	0.0392711	standard
2.12653	0.0242426	standard
2.13269	0.0226461	standard
2.29435	0.00938032	standard
2.30607	0.185173	standard
2.31431	0.108847	standard
2.31737	0.238085	standard
2.32565	0.0877923	standard
2.32849	0.0843357	standard
2.33748	0.00865057	standard
2.34842	0.00509733	standard
4.14043	0.0866137	standard
4.14658	0.0889742	standard
4.15243	0.0890091	standard
4.15852	0.0864892	standard
1.88801	0.0195703	standard
1.89602	0.022991	standard
1.89884	0.0362757	standard
1.90643	0.0543043	standard
1.90965	0.0268914	standard
1.91363	0.0289468	standard
1.91726	0.0624473	standard
1.92465	0.0473363	standard
1.92813	0.0266686	standard
1.93571	0.0251924	standard
1.94688	0.00132704	standard
2.022	1.0	standard
2.08638	0.0224972	standard
2.09215	0.0243867	standard
2.0969	0.0448716	standard
2.10272	0.0493495	standard
2.1073	0.0326654	standard
2.11019	0.0259344	standard
2.1132	0.0377456	standard
2.11487	0.0460178	standard
2.12069	0.0404791	standard
2.12534	0.0242421	standard
2.1311	0.0225421	standard
2.29558	0.00969173	standard
2.30671	0.183192	standard
2.31429	0.105581	standard
2.31737	0.235348	standard
2.32494	0.0867422	standard
2.32786	0.0832931	standard
2.33629	0.00906178	standard
2.34644	0.00545331	standard
4.14103	0.0866527	standard
4.14678	0.0890162	standard
4.15223	0.0890172	standard
4.15798	0.0866537	standard
1.89079	0.0199614	standard
1.89768	0.0228688	standard
1.90044	0.0378325	standard
1.90716	0.0564913	standard
1.91018	0.026647	standard
1.91342	0.0287061	standard
1.91681	0.0646305	standard
1.92327	0.0476947	standard
1.92656	0.0260953	standard
1.93313	0.0242444	standard
2.022	1.0	standard
2.08886	0.0225322	standard
2.09393	0.0244369	standard
2.09814	0.0421992	standard
2.10331	0.0477576	standard
2.1075	0.0322648	standard
2.10999	0.0263863	standard
2.1127	0.0377524	standard
2.11414	0.0468568	standard
2.1193	0.0413142	standard
2.12346	0.0241751	standard
2.12862	0.0224681	standard
2.29766	0.0103139	standard
2.3078	0.176136	standard
2.31426	0.101458	standard
2.31727	0.214488	standard
2.32384	0.0860047	standard
2.32668	0.0825555	standard
2.33432	0.00979717	standard
2.34326	0.00618127	standard
4.14192	0.0866106	standard
4.14707	0.0889752	standard
4.15193	0.0890531	standard
4.15699	0.0867089	standard
1.89188	0.0200373	standard
1.89846	0.022658	standard
1.90119	0.0388701	standard
1.90744	0.057251	standard
1.91039	0.0265668	standard
1.91331	0.0283664	standard
1.91661	0.0641717	standard
1.92267	0.0472279	standard
1.92597	0.0257033	standard
1.93214	0.0241004	standard
2.022	1.0	standard
2.08985	0.0224772	standard
2.09472	0.0244051	standard
2.09868	0.0428537	standard
2.10362	0.0472562	standard
2.1075	0.0320683	standard
2.10989	0.0264192	standard
2.11249	0.0371148	standard
2.1139	0.0469207	standard
2.11871	0.0414963	standard
2.12277	0.0240963	standard
2.12753	0.0224812	standard
2.29238	0.00220016	standard
2.29855	0.0105996	standard
2.30822	0.172373	standard
2.31425	0.0995174	standard
2.31719	0.210777	standard
2.32334	0.0851256	standard
2.32629	0.0813377	standard
2.33343	0.01018	standard
2.34197	0.00658528	standard
4.14232	0.0866417	standard
4.14717	0.0890412	standard
4.15173	0.0890382	standard
4.15659	0.0866137	standard
1.89297	0.0201444	standard
1.89905	0.0227939	standard
1.90174	0.0397055	standard
1.90767	0.0583758	standard
1.9106	0.0265744	standard
1.91321	0.0283112	standard
1.91645	0.0647322	standard
1.92217	0.0468772	standard
1.92527	0.0255743	standard
1.93115	0.0238284	standard
2.022	1.0	standard
2.09085	0.0226542	standard
2.09542	0.0245799	standard
2.09918	0.0422768	standard
2.10393	0.045319	standard
2.1076	0.0317439	standard
2.10989	0.0266848	standard
2.1123	0.0373119	standard
2.1136	0.0472228	standard
2.11826	0.0416212	standard
2.12197	0.0241006	standard
2.12664	0.0223461	standard
2.29351	0.00305521	standard
2.29924	0.0109202	standard
2.30859	0.162869	standard
2.31425	0.0981154	standard
2.31715	0.201256	standard
2.32295	0.086	standard
2.32579	0.0815044	standard
2.33264	0.0106595	standard
2.34078	0.00707623	standard
4.14271	0.0867068	standard
4.14727	0.0890552	standard
4.15163	0.0889672	standard
4.15629	0.0865875	standard
1.89475	0.0203754	standard
1.90023	0.0227656	standard
1.90278	0.0406265	standard
1.90813	0.0607923	standard
1.91091	0.0266745	standard
1.9131	0.0285621	standard
1.91613	0.0653419	standard
1.92128	0.0466108	standard
1.92429	0.0251864	standard
1.92946	0.0235675	standard
2.022	1.0	standard
2.09243	0.0225922	standard
2.09661	0.0245423	standard
2.10003	0.0391575	standard
2.10435	0.0460339	standard
2.1077	0.0314781	standard
2.10968	0.0270151	standard
2.11203	0.0376997	standard
2.1131	0.0471029	standard
2.11737	0.0418392	standard
2.12078	0.0238842	standard
2.12495	0.0221672	standard
2.29548	0.00369872	standard
2.30063	0.0116658	standard
2.30926	0.14373	standard
2.31423	0.0948801	standard
2.31709	0.181565	standard
2.32215	0.0849219	standard
2.32511	0.0803663	standard
2.33135	0.0113828	standard
2.3387	0.00787121	standard
4.14331	0.0866878	standard
4.14747	0.0890492	standard
4.15144	0.0890432	standard
4.1556	0.0866848	standard
1.89753	0.0207285	standard
1.90191	0.0226068	standard
1.90437	0.0417792	standard
1.90877	0.0624263	standard
1.91132	0.0272249	standard
1.91289	0.0285758	standard
1.91567	0.0649724	standard
1.91985	0.0451036	standard
1.92261	0.0246114	standard
1.92688	0.0233065	standard
2.022	1.0	standard
2.09491	0.0228563	standard
2.09839	0.0246899	standard
2.10137	0.0385944	standard
2.10516	0.0420826	standard
2.10779	0.0307385	standard
2.10959	0.0273471	standard
2.11152	0.0375825	standard
2.11241	0.0475029	standard
2.11598	0.0405383	standard
2.1189	0.0238404	standard
2.12248	0.0221431	standard
2.29845	0.00499235	standard
2.30271	0.013102	standard
2.30503	0.00624731	standard
2.31005	0.118323	standard
2.3107	0.116636	standard
2.31412	0.0899647	standard
2.31712	0.147837	standard
2.32095	0.0841033	standard
2.32412	0.0780315	standard
2.32934	0.0137867	standard
2.33553	0.00944919	standard
4.1442	0.0865346	standard
4.14777	0.0889442	standard
4.15114	0.0889502	standard
4.15471	0.0866076	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-acetyl-L-glutamine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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