L-Glutamic acid

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01754
	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
	Note 1	Copied spin matrix from bmse000037

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	-15.894	8.857	6.287	0.046
14	0	2.349	6.734	8.756	0.051
11	0	0	2.119	-14.942	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
2.01606	0.122875	standard
2.02774	0.264377	standard
2.02955	0.1986	standard
2.04108	0.50271	standard
2.05269	0.615485	standard
2.06428	0.383112	standard
2.06639	0.555492	standard
2.07804	0.293825	standard
2.09144	0.246503	standard
2.09941	0.277805	standard
2.10397	0.404116	standard
2.10449	0.402897	standard
2.11191	0.406845	standard
2.11278	0.413957	standard
2.11692	0.409761	standard
2.12492	0.401859	standard
2.1289	0.24411	standard
2.13727	0.21592	standard
2.14199	0.172465	standard
2.14995	0.153156	standard
2.297	0.0946744	standard
2.30828	0.127482	standard
2.31013	0.0937903	standard
2.32348	0.825998	standard
2.32944	0.854936	standard
2.33472	0.915177	standard
2.33682	0.939428	standard
2.34182	1.00056	standard
2.34328	0.975809	standard
2.34825	0.717467	standard
2.35564	0.727388	standard
2.36987	0.124716	standard
2.38209	0.0754022	standard
3.73781	0.780735	standard
3.74579	0.845683	standard
3.7497	0.845781	standard
3.75766	0.781796	standard
1.72182	0.0301572	standard
1.83821	0.075668	standard
1.90308	0.03822	standard
2.0041	0.186846	standard
2.13745	0.471039	standard
2.17974	0.524336	standard
2.24579	1.0	standard
2.32274	0.445685	standard
2.5068	0.119345	standard
2.61732	0.042282	standard
3.34451	0.00809512	standard
3.60709	0.153497	standard
3.70753	0.191745	standard
3.74518	0.272187	standard
3.87806	0.128999	standard
3.90045	0.116126	standard
1.7729	0.0146761	standard
1.85278	0.0888841	standard
1.92303	0.164575	standard
1.94187	0.201902	standard
2.02373	0.487595	standard
2.12459	0.901549	standard
2.21029	0.913606	standard
2.2469	1.0	standard
2.25926	0.983468	standard
2.3113	0.70315	standard
2.34473	0.658992	standard
2.41663	0.193286	standard
2.45501	0.277951	standard
2.51437	0.125008	standard
3.46948	0.00935825	standard
3.65189	0.318115	standard
3.74096	0.658086	standard
3.84181	0.325034	standard
3.97176	0.0113141	standard
1.73456	0.007674	standard
1.84788	0.0167824	standard
1.91456	0.10834	standard
1.96311	0.158387	standard
1.98899	0.245468	standard
2.04435	0.515454	standard
2.11431	0.856832	standard
2.15459	0.277082	standard
2.18265	0.682074	standard
2.20708	0.369556	standard
2.2743	1.00001	standard
2.32108	0.521768	standard
2.34652	0.647717	standard
2.38145	0.271485	standard
2.4022	0.19474	standard
2.42766	0.276323	standard
2.46557	0.170258	standard
3.67592	0.340747	standard
3.74351	0.637917	standard
3.82077	0.35928	standard
1.7733	0.00807225	standard
1.87258	0.0166574	standard
1.9342	0.107776	standard
1.97746	0.14911	standard
2.00253	0.243555	standard
2.04897	0.419765	standard
2.11366	0.802273	standard
2.17682	0.586926	standard
2.21042	0.154128	standard
2.27838	1.0	standard
2.32353	0.461622	standard
2.34666	0.614485	standard
2.41857	0.262642	standard
2.4496	0.178803	standard
3.6846	0.327248	standard
3.74502	0.614064	standard
3.813	0.342666	standard
1.80401	0.010023	standard
1.87169	0.0125652	standard
1.89197	0.023617	standard
1.94948	0.124534	standard
1.96816	0.067082	standard
1.98922	0.165732	standard
2.01251	0.279699	standard
2.05377	0.41878	standard
2.06983	0.37809	standard
2.11042	0.799796	standard
2.1709	0.682201	standard
2.21636	0.0951501	standard
2.27883	1.0	standard
2.3058	0.254804	standard
2.34596	0.727659	standard
2.41113	0.295184	standard
2.43696	0.217926	standard
3.69089	0.362448	standard
3.74648	0.640372	standard
3.80667	0.383735	standard
1.93713	0.0204158	standard
1.9723	0.0440592	standard
1.97898	0.0376279	standard
2.01151	0.146626	standard
2.04562	0.39058	standard
2.07238	0.205415	standard
2.08665	0.468042	standard
2.10951	0.28216	standard
2.12027	0.347496	standard
2.14373	0.224461	standard
2.18352	0.0385343	standard
2.19219	0.0548952	standard
2.21653	0.0462959	standard
2.22686	0.0212117	standard
2.24713	0.0128311	standard
2.26204	0.024184	standard
2.30429	0.833266	standard
2.34028	1.00002	standard
2.37554	0.306332	standard
2.38376	0.286407	standard
2.42362	0.0148751	standard
3.71852	0.340484	standard
3.74386	0.39579	standard
3.75182	0.382127	standard
3.77758	0.339267	standard
1.97818	0.041032	standard
2.00174	0.0945327	standard
2.02811	0.230678	standard
2.05108	0.37177	standard
2.06749	0.196249	standard
2.07445	0.275745	standard
2.07893	0.443737	standard
2.09257	0.370551	standard
2.10235	0.27592	standard
2.10901	0.38465	standard
2.11734	0.268025	standard
2.13375	0.248613	standard
2.14187	0.112414	standard
2.15851	0.0869853	standard
2.16695	0.0761222	standard
2.18317	0.0648014	standard
2.26157	0.0234731	standard
2.28492	0.0347135	standard
2.31487	0.923049	standard
2.33901	1.0	standard
2.36246	0.398935	standard
2.36861	0.393465	standard
2.39582	0.0324527	standard
2.42144	0.0145925	standard
3.72802	0.427015	standard
3.74447	0.476309	standard
3.75112	0.4722	standard
3.76767	0.428522	standard
1.99751	0.0724055	standard
2.01518	0.166624	standard
2.03516	0.356468	standard
2.05242	0.499088	standard
2.07007	0.331569	standard
2.07317	0.519414	standard
2.0788	0.254291	standard
2.09088	0.46568	standard
2.09804	0.433916	standard
2.11025	0.442048	standard
2.11693	0.338554	standard
2.12912	0.32433	standard
2.13529	0.186515	standard
2.14749	0.159251	standard
2.15427	0.116076	standard
2.16641	0.101046	standard
2.27931	0.0442171	standard
2.29663	0.0685844	standard
2.31909	0.804899	standard
2.32204	0.813986	standard
2.33806	1.00022	standard
2.34113	0.998417	standard
2.3556	0.54227	standard
2.36177	0.551234	standard
2.38259	0.0620986	standard
2.40148	0.0312198	standard
3.73288	0.590915	standard
3.74502	0.648627	standard
3.75047	0.646049	standard
3.76267	0.591986	standard
2.00872	0.0994118	standard
2.02284	0.221874	standard
2.03886	0.439752	standard
2.05276	0.563455	standard
2.06683	0.366688	standard
2.06916	0.538074	standard
2.08329	0.320957	standard
2.08624	0.276792	standard
2.09605	0.260439	standard
2.10172	0.41732	standard
2.11144	0.433012	standard
2.11692	0.377184	standard
2.12662	0.367791	standard
2.1314	0.228275	standard
2.14121	0.201773	standard
2.14684	0.146918	standard
2.15649	0.129521	standard
2.28997	0.0682639	standard
2.30361	0.09759	standard
2.32167	0.796414	standard
2.32643	0.81166	standard
2.3355	0.909168	standard
2.33731	0.958989	standard
2.34158	1.0	standard
2.35125	0.633504	standard
2.358	0.651447	standard
2.37488	0.0933776	standard
2.38973	0.0518319	standard
3.7358	0.697743	standard
3.74551	0.761617	standard
3.75001	0.759579	standard
3.75969	0.697849	standard
2.01606	0.122847	standard
2.02774	0.264332	standard
2.02955	0.198583	standard
2.04108	0.502651	standard
2.05269	0.615434	standard
2.06426	0.380235	standard
2.06643	0.54344	standard
2.07804	0.293865	standard
2.09144	0.246487	standard
2.09941	0.277793	standard
2.10397	0.404122	standard
2.10449	0.402904	standard
2.11191	0.406829	standard
2.11278	0.413927	standard
2.11692	0.409601	standard
2.12503	0.397016	standard
2.12888	0.245407	standard
2.13727	0.215942	standard
2.14199	0.17246	standard
2.14995	0.153135	standard
2.297	0.0946403	standard
2.30828	0.127446	standard
2.31013	0.0937675	standard
2.32348	0.825948	standard
2.32944	0.854907	standard
2.33472	0.915177	standard
2.33682	0.939422	standard
2.34182	1.00056	standard
2.34328	0.975821	standard
2.34825	0.717422	standard
2.35564	0.72729	standard
2.36987	0.12468	standard
2.38209	0.0753714	standard
3.73781	0.780641	standard
3.74579	0.845604	standard
3.7497	0.845703	standard
3.75766	0.7817	standard
2.02112	0.135529	standard
2.0311	0.282763	standard
2.03287	0.210303	standard
2.04263	0.520486	standard
2.05259	0.605909	standard
2.06242	0.37514	standard
2.06431	0.533705	standard
2.07427	0.285319	standard
2.09511	0.24515	standard
2.10199	0.278972	standard
2.10547	0.360619	standard
2.10684	0.359342	standard
2.11239	0.380118	standard
2.11361	0.392029	standard
2.11702	0.412198	standard
2.12394	0.402892	standard
2.12683	0.245197	standard
2.12791	0.231891	standard
2.13395	0.212877	standard
2.13474	0.217321	standard
2.13852	0.183972	standard
2.14539	0.163724	standard
2.30196	0.115786	standard
2.31153	0.150967	standard
2.31357	0.112094	standard
2.32465	0.810491	standard
2.33179	0.917506	standard
2.33415	0.946395	standard
2.33635	0.898865	standard
2.34219	0.967808	standard
2.34374	1.00028	standard
2.34587	0.833937	standard
2.35407	0.74813	standard
2.36504	0.123841	standard
2.36637	0.146267	standard
2.37674	0.0953551	standard
3.73922	0.802145	standard
3.74604	0.86875	standard
3.74941	0.866846	standard
3.75627	0.801814	standard
2.0231	0.124772	standard
2.03238	0.256646	standard
2.03408	0.191118	standard
2.04318	0.463396	standard
2.0525	0.543939	standard
2.06159	0.327565	standard
2.06342	0.464025	standard
2.07269	0.249965	standard
2.0966	0.216984	standard
2.10298	0.246092	standard
2.10623	0.310986	standard
2.10767	0.310368	standard
2.11261	0.319311	standard
2.11408	0.335777	standard
2.11702	0.372138	standard
2.12354	0.355389	standard
2.12623	0.223534	standard
2.12724	0.211698	standard
2.13275	0.189928	standard
2.1337	0.194768	standard
2.13713	0.16747	standard
2.1435	0.148961	standard
2.30395	0.111644	standard
2.31281	0.14438	standard
2.3149	0.107465	standard
2.32515	0.710878	standard
2.33287	0.954397	standard
2.33375	0.962078	standard
2.3361	0.792594	standard
2.3424	0.869937	standard
2.34403	1.00031	standard
2.35348	0.66738	standard
2.36359	0.116631	standard
2.36505	0.13591	standard
2.37466	0.0931443	standard
3.73974	0.719044	standard
3.74616	0.777173	standard
3.74931	0.775106	standard
3.75568	0.717224	standard
2.02489	0.100518	standard
2.03354	0.197389	standard
2.03521	0.151252	standard
2.04367	0.363067	standard
2.05242	0.419106	standard
2.06086	0.250287	standard
2.06264	0.341522	standard
2.0714	0.192694	standard
2.09799	0.16896	standard
2.10397	0.192823	standard
2.10692	0.24182	standard
2.10828	0.240935	standard
2.1129	0.247029	standard
2.11428	0.259342	standard
2.11713	0.287034	standard
2.12315	0.281378	standard
2.12558	0.17336	standard
2.12686	0.160952	standard
2.13166	0.145342	standard
2.13288	0.150112	standard
2.13594	0.133676	standard
2.14192	0.118691	standard
2.30568	0.0940761	standard
2.31395	0.119417	standard
2.31601	0.0903518	standard
2.32554	0.549855	standard
2.33362	1.00073	standard
2.33583	0.634694	standard
2.34258	0.699893	standard
2.34414	0.999573	standard
2.35299	0.523975	standard
2.36242	0.0977001	standard
2.36387	0.11312	standard
2.37282	0.0794249	standard
3.74024	0.564809	standard
3.74623	0.609267	standard
3.74921	0.607788	standard
3.75518	0.563034	standard
2.02776	0.104832	standard
2.03545	0.205731	standard
2.03704	0.154024	standard
2.04447	0.363457	standard
2.05221	0.408948	standard
2.05976	0.245978	standard
2.06132	0.33518	standard
2.06912	0.187017	standard
2.10017	0.166588	standard
2.10545	0.189069	standard
2.10807	0.228896	standard
2.10951	0.228809	standard
2.11334	0.234248	standard
2.11482	0.250014	standard
2.11723	0.279997	standard
2.12255	0.282122	standard
2.12465	0.174572	standard
2.12604	0.159776	standard
2.13002	0.145691	standard
2.13133	0.15085	standard
2.13396	0.1371	standard
2.13924	0.121718	standard
2.30851	0.105486	standard
2.31582	0.130233	standard
2.31782	0.101143	standard
2.32613	0.540093	standard
2.33368	0.675138	standard
2.33505	0.928744	standard
2.34281	1.00182	standard
2.3522	0.523298	standard
2.36049	0.110037	standard
2.3619	0.125224	standard
2.3698	0.0908561	standard
3.74108	0.565276	standard
3.7464	0.610468	standard
3.74904	0.610501	standard
3.75437	0.565275	standard
2.02895	0.106581	standard
2.03625	0.206743	standard
2.03774	0.156762	standard
2.04476	0.36249	standard
2.05222	0.399215	standard
2.05925	0.244307	standard
2.06071	0.326836	standard
2.06812	0.18446	standard
2.10116	0.165496	standard
2.10615	0.188378	standard
2.10855	0.224038	standard
2.11002	0.223593	standard
2.11364	0.23292	standard
2.11502	0.249359	standard
2.11723	0.285062	standard
2.12236	0.279996	standard
2.12423	0.177165	standard
2.12566	0.159405	standard
2.12942	0.148391	standard
2.13064	0.153283	standard
2.13317	0.138024	standard
2.13815	0.122778	standard
2.3097	0.110858	standard
2.31662	0.135542	standard
2.31852	0.106306	standard
2.32638	0.535494	standard
2.33338	0.575007	standard
2.33537	1.00179	standard
2.34269	0.818849	standard
2.34434	0.600634	standard
2.3519	0.525416	standard
2.35973	0.116252	standard
2.36111	0.130742	standard
2.36856	0.0966709	standard
3.74143	0.564848	standard
3.74645	0.608651	standard
3.749	0.608622	standard
3.75402	0.56486	standard
2.03004	0.144044	standard
2.03694	0.273636	standard
2.03846	0.206712	standard
2.04506	0.477445	standard
2.0521	0.534893	standard
2.05873	0.314766	standard
2.06021	0.420932	standard
2.06723	0.242585	standard
2.10195	0.218727	standard
2.10674	0.248626	standard
2.10904	0.296342	standard
2.11042	0.296077	standard
2.11382	0.302674	standard
2.11523	0.325535	standard
2.11733	0.374171	standard
2.12216	0.36904	standard
2.12394	0.2392	standard
2.12526	0.215805	standard
2.12881	0.197378	standard
2.13006	0.204485	standard
2.13237	0.186048	standard
2.13716	0.164753	standard
2.31079	0.154418	standard
2.31731	0.186861	standard
2.31917	0.148335	standard
2.32662	0.702993	standard
2.3332	0.717896	standard
2.33545	1.00006	standard
2.34179	0.759899	standard
2.34306	0.859073	standard
2.34447	0.755896	standard
2.35165	0.698738	standard
2.35902	0.162512	standard
2.36037	0.181772	standard
2.36747	0.135703	standard
3.74173	0.751329	standard
3.7465	0.809512	standard
3.74892	0.805649	standard
3.75367	0.751604	standard
2.03183	0.183237	standard
2.03814	0.337371	standard
2.03956	0.258841	standard
2.04549	0.588005	standard
2.05191	0.666081	standard
2.05804	0.390966	standard
2.05926	0.498677	standard
2.06564	0.294693	standard
2.10344	0.268242	standard
2.10783	0.306678	standard
2.10982	0.355706	standard
2.11123	0.35478	standard
2.11421	0.367835	standard
2.11553	0.397806	standard
2.11744	0.452501	standard
2.12177	0.464286	standard
2.12332	0.299561	standard
2.12469	0.265397	standard
2.12779	0.244165	standard
2.12909	0.2528	standard
2.13119	0.233362	standard
2.13547	0.207466	standard
2.31257	0.207326	standard
2.31849	0.246705	standard
2.32027	0.201339	standard
2.32697	0.862085	standard
2.33294	0.832566	standard
2.33473	0.895638	standard
2.33696	0.870523	standard
2.3407	0.782344	standard
2.34341	0.918862	standard
2.34475	0.870673	standard
2.3512	0.864992	standard
2.35786	0.217125	standard
2.35919	0.240691	standard
2.36558	0.184802	standard
3.74227	0.930839	standard
3.7466	1.00279	standard
3.7488	1.0028	standard
3.75312	0.930886	standard
2.0347	0.173774	standard
2.03998	0.314124	standard
2.04116	0.239977	standard
2.04618	0.533886	standard
2.05165	0.574851	standard
2.05671	0.329059	standard
2.05787	0.422946	standard
2.06326	0.251064	standard
2.10572	0.236218	standard
2.10941	0.269206	standard
2.1111	0.308994	standard
2.11233	0.308654	standard
2.11478	0.31476	standard
2.11605	0.34722	standard
2.11755	0.404771	standard
2.12129	0.401706	standard
2.12252	0.273918	standard
2.12383	0.239001	standard
2.12628	0.222235	standard
2.12752	0.230084	standard
2.1292	0.214845	standard
2.13289	0.18991	standard
2.3153	0.207056	standard
2.32027	0.243336	standard
2.32192	0.208402	standard
2.32751	0.741629	standard
2.33253	0.703624	standard
2.33413	0.712649	standard
2.33875	1.00097	standard
2.3439	0.749452	standard
2.34511	0.728692	standard
2.35056	0.771369	standard
2.35616	0.222057	standard
2.35737	0.237801	standard
2.36271	0.190166	standard
3.74311	0.830871	standard
3.74677	0.89853	standard
3.74865	0.893891	standard
3.75231	0.835549	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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