L-glutamic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00829
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
	pKa	2.13
	pKa	4.31
	pKa	9.67
	Note 1	None

Sample description:

Compound	Type	Concentration
L-glutamic acid	Solute	saturatedmM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	11	12	15
13	2.329	-15.94	8.839	6.236	0
14	0	2.349	6.802	8.92	0
11	0	0	2.119	-14.868	4.733
12	0	0	0	2.05	7.229
15	0	0	0	0	3.748

Spectra

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

PPM	Amplitude	Peak Type
2.00872	0.100247	standard
2.02282	0.220892	standard
2.02523	0.161563	standard
2.03878	0.412678	standard
2.05256	0.551802	standard
2.06643	0.349029	standard
2.06928	0.53508	standard
2.08342	0.333506	standard
2.08587	0.291867	standard
2.09585	0.261831	standard
2.10158	0.430312	standard
2.11128	0.44723	standard
2.11672	0.37714	standard
2.12642	0.364063	standard
2.13117	0.234304	standard
2.14085	0.206624	standard
2.14665	0.147605	standard
2.15619	0.130732	standard
2.28997	0.0651765	standard
2.30365	0.0969255	standard
2.32178	0.818566	standard
2.32617	0.830427	standard
2.33559	0.91388	standard
2.33749	0.976023	standard
2.34136	1.00013	standard
2.3429	0.942101	standard
2.3514	0.638538	standard
2.35808	0.654917	standard
2.37494	0.0917153	standard
2.38993	0.0515977	standard
3.7358	0.706465	standard
3.74551	0.769311	standard
3.75002	0.768768	standard
3.75969	0.706572	standard
1.71983	0.0299031	standard
1.83722	0.075283	standard
1.89956	0.0376661	standard
2.0047	0.187234	standard
2.1369	0.474365	standard
2.17969	0.516128	standard
2.24673	1.0	standard
2.32255	0.438562	standard
2.50797	0.11905	standard
2.61975	0.0419341	standard
3.34213	0.00812112	standard
3.6076	0.153725	standard
3.70647	0.190192	standard
3.74455	0.273186	standard
3.87877	0.129279	standard
3.89886	0.119365	standard
1.77409	0.0148881	standard
1.85158	0.0884943	standard
1.9226	0.166308	standard
1.94068	0.202215	standard
2.02268	0.476229	standard
2.1249	0.919173	standard
2.21078	0.920288	standard
2.24653	1.0	standard
2.25978	0.984993	standard
2.3111	0.708825	standard
2.34458	0.652945	standard
2.418	0.193022	standard
2.45564	0.276815	standard
2.51609	0.125321	standard
3.46839	0.00931125	standard
3.65237	0.321841	standard
3.74121	0.657721	standard
3.84246	0.330293	standard
3.97265	0.0112751	standard
1.73461	0.00759225	standard
1.84878	0.0167641	standard
1.91354	0.105859	standard
1.96261	0.156572	standard
1.98817	0.239542	standard
2.04445	0.520247	standard
2.06639	0.235373	standard
2.11436	0.83691	standard
2.15539	0.271325	standard
2.18303	0.682113	standard
2.20702	0.36598	standard
2.27362	1.0	standard
2.3209	0.518093	standard
2.34666	0.625428	standard
2.38255	0.262479	standard
2.40262	0.191781	standard
2.42807	0.270208	standard
2.4668	0.168736	standard
3.67629	0.338398	standard
3.7435	0.625129	standard
3.82086	0.360398	standard
1.7733	0.00810325	standard
1.87337	0.0168143	standard
1.93327	0.106714	standard
1.97697	0.149358	standard
2.00183	0.240656	standard
2.04902	0.430278	standard
2.11385	0.807266	standard
2.17706	0.583991	standard
2.21057	0.153392	standard
2.27821	1.0	standard
2.32426	0.454141	standard
2.34699	0.607744	standard
2.41892	0.260765	standard
2.45055	0.179584	standard
3.68486	0.332504	standard
3.74499	0.609711	standard
3.81305	0.347066	standard
1.80399	0.010133	standard
1.87189	0.0118202	standard
1.8924	0.0239752	standard
1.94865	0.124112	standard
1.98872	0.167209	standard
2.01185	0.27858	standard
2.05369	0.43214	standard
2.06955	0.371435	standard
2.11059	0.816116	standard
2.171	0.690413	standard
2.21624	0.0956793	standard
2.27844	1.0	standard
2.3463	0.727845	standard
2.41143	0.295728	standard
2.43775	0.220792	standard
3.6911	0.371087	standard
3.74651	0.643094	standard
3.80669	0.392261	standard
1.93713	0.0204519	standard
1.97237	0.0436518	standard
1.97933	0.0373796	standard
2.011	0.141616	standard
2.04527	0.384688	standard
2.0524	0.238281	standard
2.0722	0.205238	standard
2.08674	0.454324	standard
2.10965	0.276795	standard
2.12002	0.340119	standard
2.14362	0.225844	standard
2.1832	0.0385061	standard
2.19179	0.0549444	standard
2.21613	0.0461265	standard
2.2266	0.0201103	standard
2.24751	0.0129455	standard
2.2621	0.0238347	standard
2.30415	0.825863	standard
2.34028	1.00001	standard
2.37563	0.303737	standard
2.38415	0.284537	standard
2.42393	0.0147363	standard
3.71855	0.344321	standard
3.74389	0.395772	standard
3.75186	0.385515	standard
3.77759	0.34158	standard
1.97808	0.040388	standard
2.00173	0.091448	standard
2.00543	0.0703392	standard
2.02789	0.217091	standard
2.0508	0.356427	standard
2.05483	0.267047	standard
2.06718	0.191723	standard
2.07412	0.26311	standard
2.07906	0.437454	standard
2.09242	0.363521	standard
2.10247	0.273394	standard
2.10886	0.378768	standard
2.1173	0.259891	standard
2.13371	0.243081	standard
2.14142	0.11119	standard
2.15811	0.0843836	standard
2.16665	0.0748618	standard
2.18287	0.0637903	standard
2.26152	0.0215532	standard
2.28487	0.0342417	standard
2.31474	0.942048	standard
2.33914	1.00005	standard
2.36261	0.391339	standard
2.3688	0.385372	standard
2.39606	0.0311026	standard
2.42184	0.0143626	standard
3.72802	0.422613	standard
3.74446	0.46875	standard
3.75113	0.466322	standard
3.76767	0.42248	standard
1.99751	0.0709114	standard
2.01517	0.161356	standard
2.01794	0.119024	standard
2.03505	0.328104	standard
2.05219	0.470128	standard
2.06974	0.314583	standard
2.07318	0.506047	standard
2.07858	0.251409	standard
2.09085	0.462455	standard
2.09789	0.430236	standard
2.1101	0.437412	standard
2.11681	0.325199	standard
2.12901	0.3113	standard
2.13488	0.186001	standard
2.14714	0.156122	standard
2.15408	0.113336	standard
2.16611	0.0990157	standard
2.27926	0.0407356	standard
2.29663	0.0660409	standard
2.3192	0.821454	standard
2.32168	0.829861	standard
2.3381	1.00002	standard
2.341	0.979261	standard
2.35569	0.531088	standard
2.36191	0.536999	standard
2.38271	0.0593476	standard
2.40173	0.0303619	standard
3.73285	0.580336	standard
3.74502	0.635492	standard
3.75047	0.634615	standard
3.76267	0.580972	standard
2.00872	0.100282	standard
2.02282	0.220945	standard
2.02523	0.161564	standard
2.03877	0.414944	standard
2.05256	0.551846	standard
2.06643	0.349008	standard
2.06928	0.5351	standard
2.08342	0.333508	standard
2.08587	0.291866	standard
2.09585	0.261845	standard
2.10158	0.430315	standard
2.11128	0.447232	standard
2.11672	0.377176	standard
2.12642	0.364376	standard
2.13113	0.238258	standard
2.14086	0.206878	standard
2.14655	0.148033	standard
2.15619	0.130707	standard
2.28997	0.0652118	standard
2.30365	0.0969666	standard
2.32178	0.818628	standard
2.32617	0.830473	standard
2.33559	0.913873	standard
2.33749	0.976024	standard
2.34136	1.00013	standard
2.3429	0.94208	standard
2.3514	0.638624	standard
2.35808	0.655057	standard
2.37495	0.0913221	standard
2.38988	0.0516975	standard
3.7358	0.706605	standard
3.74551	0.769449	standard
3.75002	0.768957	standard
3.75967	0.707014	standard
2.01596	0.122979	standard
2.02767	0.255979	standard
2.0299	0.189976	standard
2.04109	0.474661	standard
2.05257	0.581828	standard
2.06398	0.365307	standard
2.06644	0.538225	standard
2.07814	0.294258	standard
2.09124	0.246749	standard
2.09921	0.277956	standard
2.10377	0.40441	standard
2.10429	0.403066	standard
2.11252	0.424434	standard
2.11683	0.398153	standard
2.12483	0.393724	standard
2.12861	0.253964	standard
2.13687	0.228521	standard
2.14169	0.17253	standard
2.14975	0.153303	standard
2.29705	0.0905548	standard
2.30833	0.125566	standard
2.31014	0.091165	standard
2.32358	0.833896	standard
2.32919	0.859285	standard
2.33488	0.922433	standard
2.33691	0.950982	standard
2.34176	1.0002	standard
2.34329	0.970374	standard
2.3483	0.718872	standard
2.35567	0.729524	standard
2.36993	0.121385	standard
2.38224	0.0745074	standard
3.73779	0.783613	standard
3.74579	0.849767	standard
3.74968	0.848863	standard
3.75766	0.784997	standard
2.02112	0.139116	standard
2.03104	0.280461	standard
2.03302	0.209009	standard
2.0426	0.505304	standard
2.05252	0.600031	standard
2.06214	0.365605	standard
2.06436	0.527593	standard
2.07427	0.292855	standard
2.09491	0.251394	standard
2.10179	0.285436	standard
2.10544	0.388077	standard
2.10647	0.385831	standard
2.11234	0.399593	standard
2.11338	0.4105	standard
2.11694	0.407074	standard
2.12375	0.407126	standard
2.12671	0.262378	standard
2.13438	0.229286	standard
2.13822	0.189152	standard
2.14509	0.168131	standard
2.30211	0.114347	standard
2.31158	0.154595	standard
2.31367	0.111107	standard
2.3248	0.838109	standard
2.33151	0.919341	standard
2.33433	0.951652	standard
2.33644	0.929128	standard
2.34201	0.978983	standard
2.34369	1.00033	standard
2.34605	0.832939	standard
2.35409	0.771867	standard
2.36498	0.122568	standard
2.36638	0.148406	standard
2.37679	0.0966094	standard
3.73922	0.826757	standard
3.74599	0.891403	standard
3.74941	0.891028	standard
3.75627	0.826066	standard
2.0231	0.131568	standard
2.03237	0.266642	standard
2.03435	0.192584	standard
2.04314	0.454091	standard
2.05244	0.537345	standard
2.06145	0.33443	standard
2.06346	0.470688	standard
2.07279	0.263489	standard
2.0964	0.228663	standard
2.10278	0.258594	standard
2.10619	0.341001	standard
2.10732	0.340507	standard
2.11257	0.353305	standard
2.11373	0.365537	standard
2.11693	0.374636	standard
2.12335	0.368023	standard
2.12607	0.240692	standard
2.13264	0.206593	standard
2.13336	0.210477	standard
2.13694	0.176052	standard
2.1433	0.157131	standard
2.30409	0.11358	standard
2.31291	0.14968	standard
2.31499	0.109932	standard
2.3253	0.756583	standard
2.33249	0.921297	standard
2.33403	0.931819	standard
2.33625	0.834229	standard
2.34221	0.897345	standard
2.34393	1.00054	standard
2.3535	0.71151	standard
2.36349	0.118736	standard
2.36501	0.142192	standard
2.37471	0.0969712	standard
3.73972	0.759525	standard
3.74613	0.817941	standard
3.74931	0.819999	standard
3.75568	0.759868	standard
2.02479	0.104176	standard
2.03352	0.203041	standard
2.03534	0.153117	standard
2.04365	0.361058	standard
2.05235	0.402018	standard
2.05389	0.288547	standard
2.06073	0.25339	standard
2.06265	0.351614	standard
2.0714	0.199863	standard
2.09769	0.174886	standard
2.10377	0.198725	standard
2.10684	0.255247	standard
2.10806	0.254666	standard
2.11283	0.262247	standard
2.11406	0.274844	standard
2.11693	0.291618	standard
2.12295	0.286112	standard
2.12544	0.186496	standard
2.12635	0.176652	standard
2.13155	0.1588	standard
2.13241	0.162242	standard
2.13575	0.137602	standard
2.14172	0.123111	standard
2.30578	0.0940902	standard
2.31405	0.121713	standard
2.31611	0.0909547	standard
2.32569	0.575508	standard
2.33356	0.923358	standard
2.33605	0.642854	standard
2.34246	0.719346	standard
2.3441	1.00096	standard
2.353	0.550953	standard
2.36224	0.0966593	standard
2.36383	0.11389	standard
2.37287	0.0808776	standard
3.74021	0.587082	standard
3.74618	0.63208	standard
3.74922	0.632056	standard
3.75518	0.587086	standard
2.02766	0.108487	standard
2.03541	0.203042	standard
2.03717	0.154453	standard
2.04443	0.351066	standard
2.05215	0.40206	standard
2.05355	0.280339	standard
2.05962	0.246117	standard
2.06133	0.330329	standard
2.06912	0.193704	standard
2.09997	0.172365	standard
2.10525	0.194574	standard
2.10799	0.240526	standard
2.1093	0.24074	standard
2.11326	0.247714	standard
2.11461	0.264307	standard
2.11704	0.282697	standard
2.12248	0.27931	standard
2.12448	0.188939	standard
2.12558	0.174456	standard
2.12984	0.153873	standard
2.13102	0.158607	standard
2.13376	0.1413	standard
2.13904	0.125969	standard
2.30866	0.10616	standard
2.31592	0.132495	standard
2.31792	0.100717	standard
2.32628	0.561953	standard
2.33465	0.9109	standard
2.34282	1.00185	standard
2.35221	0.553174	standard
2.36044	0.111206	standard
2.36185	0.127646	standard
2.36985	0.0929699	standard
3.74111	0.587207	standard
3.74638	0.633835	standard
3.74902	0.633508	standard
3.75439	0.586581	standard
2.02895	0.105857	standard
2.03621	0.194853	standard
2.03786	0.150423	standard
2.04472	0.334357	standard
2.05219	0.379884	standard
2.05911	0.229675	standard
2.06084	0.318985	standard
2.06812	0.183241	standard
2.10086	0.163973	standard
2.10594	0.185967	standard
2.10848	0.229867	standard
2.10969	0.229722	standard
2.11344	0.231027	standard
2.11482	0.247744	standard
2.11715	0.265889	standard
2.12217	0.270707	standard
2.12405	0.177943	standard
2.12534	0.161734	standard
2.12925	0.150964	standard
2.13032	0.155547	standard
2.13287	0.137265	standard
2.13795	0.121819	standard
2.30985	0.107216	standard
2.31671	0.132414	standard
2.31862	0.102692	standard
2.32658	0.530059	standard
2.33356	0.600735	standard
2.33531	1.00075	standard
2.34262	0.91188	standard
2.34424	0.605216	standard
2.35183	0.527569	standard
2.35962	0.111277	standard
2.36107	0.126996	standard
2.36856	0.0945419	standard
3.7414	0.562192	standard
3.74648	0.606594	standard
3.749	0.605152	standard
3.75399	0.562678	standard
2.02994	0.116633	standard
2.03691	0.209787	standard
2.03858	0.162308	standard
2.04504	0.364384	standard
2.05207	0.414256	standard
2.0586	0.246561	standard
2.06019	0.322878	standard
2.06723	0.196609	standard
2.10176	0.177145	standard
2.10654	0.201376	standard
2.10884	0.240132	standard
2.11022	0.239816	standard
2.11363	0.245637	standard
2.11503	0.265501	standard
2.11714	0.294021	standard
2.12198	0.290449	standard
2.12376	0.196066	standard
2.12494	0.178938	standard
2.12863	0.163313	standard
2.12974	0.168282	standard
2.13218	0.149908	standard
2.13696	0.133505	standard
2.31094	0.12217	standard
2.31741	0.148539	standard
2.31933	0.116893	standard
2.32677	0.571874	standard
2.33341	0.597098	standard
2.33552	1.00011	standard
2.342	0.680082	standard
2.3428	0.736341	standard
2.34438	0.608495	standard
2.35162	0.577656	standard
2.35891	0.125955	standard
2.36038	0.142819	standard
2.36747	0.108347	standard
3.7417	0.610709	standard
3.74647	0.656796	standard
3.74892	0.656801	standard
3.7537	0.610714	standard
2.03183	0.186455	standard
2.03813	0.333253	standard
2.03968	0.25167	standard
2.04547	0.55642	standard
2.0519	0.609838	standard
2.05302	0.425583	standard
2.05779	0.365871	standard
2.05931	0.481669	standard
2.06574	0.293214	standard
2.10324	0.267552	standard
2.10763	0.303714	standard
2.10974	0.365362	standard
2.11091	0.36513	standard
2.11401	0.366687	standard
2.11534	0.399589	standard
2.11726	0.435445	standard
2.12158	0.447365	standard
2.12314	0.301313	standard
2.12438	0.270044	standard
2.12761	0.248151	standard
2.12878	0.256623	standard
2.13089	0.233283	standard
2.13527	0.206538	standard
2.31272	0.19965	standard
2.31859	0.241256	standard
2.32043	0.19559	standard
2.32717	0.857489	standard
2.33308	0.837896	standard
2.33494	0.925265	standard
2.33669	0.906745	standard
2.3409	0.80163	standard
2.3432	0.927443	standard
2.3446	0.870246	standard
2.35112	0.877885	standard
2.35771	0.210241	standard
2.3591	0.2343	standard
2.36558	0.180585	standard
3.7423	0.931667	standard
3.74657	1.00033	standard
3.74883	1.00034	standard
3.7531	0.931717	standard
2.0346	0.192981	standard
2.03998	0.324995	standard
2.04129	0.257033	standard
2.04623	0.567318	standard
2.0517	0.598405	standard
2.0527	0.407208	standard
2.05658	0.352521	standard
2.05783	0.440202	standard
2.06326	0.279285	standard
2.10552	0.262431	standard
2.10921	0.296556	standard
2.11101	0.348064	standard
2.11213	0.349328	standard
2.11458	0.350339	standard
2.11585	0.386153	standard
2.11735	0.450437	standard
2.12111	0.429187	standard
2.12234	0.307121	standard
2.12352	0.270734	standard
2.12609	0.251139	standard
2.12721	0.258572	standard
2.12901	0.23715	standard
2.13259	0.211559	standard
2.3155	0.225382	standard
2.32047	0.269421	standard
2.32202	0.229898	standard
2.32766	0.825818	standard
2.33268	0.787896	standard
2.33433	0.795578	standard
2.33838	0.924739	standard
2.33921	0.88569	standard
2.3438	0.839392	standard
2.34502	0.814398	standard
2.35045	0.866082	standard
2.356	0.239069	standard
2.35733	0.258245	standard
2.36271	0.208575	standard
3.74309	0.928604	standard
3.74677	1.0004	standard
3.74863	1.0004	standard
3.75231	0.928644	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-glutamic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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