N-carbamyl-L-glutamate

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01728
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1
	Note 1	18 is broad
	Note 2	split matrix and applied lineshape opt. to 18

Sample description:

Compound	Type	Concentration
N-carbamyl-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	17	18
14	2.015	-13.941	5.423	10.542	4.657
15	0	1.829	10.604	5.815	7.965
16	0	0	2.216	-14.145	0
17	0	0	0	2.221	0
18	0	0	0	0	3.947

Spectra

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

PPM	Amplitude	Peak Type
1.78999	0.0802478	standard
1.8049	0.180254	standard
1.8192	0.213162	standard
1.82171	0.216677	standard
1.83415	0.272278	standard
1.84865	0.245769	standard
1.86457	0.109105	standard
1.98106	0.0965702	standard
1.99073	0.121978	standard
1.99686	0.195039	standard
2.00697	0.229369	standard
2.01216	0.166316	standard
2.01845	0.158669	standard
2.02223	0.215097	standard
2.02642	0.14522	standard
2.03157	0.127774	standard
2.03614	0.120763	standard
2.04044	0.114936	standard
2.04969	0.0948949	standard
2.18913	0.052845	standard
2.20274	0.707909	standard
2.21932	1.00008	standard
2.23501	0.562767	standard
2.24828	0.0467694	standard
2.26337	0.0125409	standard
3.94662	0.189731	standard
1.1262	0.00871113	standard
1.21349	0.0134141	standard
1.30672	0.0183121	standard
1.43061	0.0359761	standard
1.5164	0.0623311	standard
1.66409	0.129872	standard
1.69117	0.128947	standard
2.04685	0.901829	standard
2.12699	1.0	standard
2.40501	0.228548	standard
2.52728	0.09912	standard
2.65457	0.0129961	standard
2.6869	0.0129971	standard
2.84431	0.00945712	standard
3.94647	0.14677	standard
1.32904	0.00850013	standard
1.43904	0.0336001	standard
1.50658	0.0277771	standard
1.58107	0.0660181	standard
1.6513	0.117394	standard
1.76452	0.257955	standard
1.88012	0.422144	standard
1.99356	0.661795	standard
2.02584	0.703252	standard
2.07859	0.684865	standard
2.15397	1.0	standard
2.3065	0.328161	standard
2.3398	0.28429	standard
2.4072	0.175854	standard
2.51055	0.0228961	standard
2.5897	0.0114971	standard
3.94696	0.19502	standard
1.4192	0.00512913	standard
1.54727	0.0361251	standard
1.57889	0.0191381	standard
1.65264	0.08177	standard
1.71245	0.119645	standard
1.74136	0.104364	standard
1.79859	0.251106	standard
1.82851	0.238169	standard
1.91067	0.440194	standard
1.99058	0.515588	standard
2.02516	0.3618	standard
2.06447	0.334939	standard
2.15257	1.0	standard
2.19871	0.539683	standard
2.2311	0.443454	standard
2.25914	0.421599	standard
2.31448	0.268153	standard
2.35109	0.209127	standard
2.41508	0.020768	standard
2.52463	0.00787712	standard
3.94686	0.179935	standard
1.58266	0.0382015	standard
1.67453	0.0919722	standard
1.73112	0.110711	standard
1.75409	0.116034	standard
1.80607	0.237863	standard
1.84558	0.254538	standard
1.90973	0.42675	standard
1.98778	0.432856	standard
2.02651	0.28465	standard
2.05684	0.260787	standard
2.15479	1.0	standard
2.2053	0.465656	standard
2.23113	0.505234	standard
2.24826	0.527907	standard
2.30493	0.2902	standard
2.33335	0.233574	standard
2.39192	0.0242011	standard
2.45213	0.0139431	standard
2.50103	0.00728013	standard
3.94667	0.17865	standard
1.60967	0.0445001	standard
1.69112	0.100945	standard
1.74523	0.116115	standard
1.76505	0.13658	standard
1.81293	0.249944	standard
1.84909	0.249857	standard
1.90762	0.407965	standard
1.93201	0.347	standard
1.97786	0.354024	standard
1.99095	0.371748	standard
2.02758	0.246429	standard
2.05136	0.230092	standard
2.09297	0.141659	standard
2.15585	1.00001	standard
2.21047	0.498876	standard
2.24122	0.652986	standard
2.29725	0.32554	standard
2.31933	0.274488	standard
2.37298	0.0278941	standard
3.94667	0.189028	standard
1.69345	0.00640513	standard
1.72667	0.0573579	standard
1.76723	0.141887	standard
1.80397	0.189958	standard
1.833	0.234845	standard
1.8392	0.223758	standard
1.87537	0.247338	standard
1.89359	0.0849733	standard
1.91185	0.135913	standard
1.93211	0.107396	standard
1.97081	0.19959	standard
1.99747	0.224626	standard
2.02417	0.150597	standard
2.03311	0.191467	standard
2.04598	0.118021	standard
2.05461	0.10187	standard
2.07047	0.101306	standard
2.07741	0.11016	standard
2.08885	0.085952	standard
2.10007	0.097848	standard
2.12395	0.038528	standard
2.18223	0.741577	standard
2.2231	1.00003	standard
2.26071	0.455365	standard
2.29259	0.041216	standard
3.94667	0.183846	standard
1.76253	0.0659071	standard
1.7886	0.154281	standard
1.81412	0.19837	standard
1.83572	0.239934	standard
1.8611	0.231147	standard
1.88658	0.110891	standard
1.9374	0.011913	standard
1.95893	0.0902662	standard
1.97545	0.117248	standard
1.98515	0.191331	standard
2.002	0.217995	standard
2.02084	0.146139	standard
2.02713	0.194463	standard
2.03444	0.126255	standard
2.04237	0.108416	standard
2.05067	0.103247	standard
2.05734	0.105072	standard
2.07252	0.0894911	standard
2.19308	0.696496	standard
2.22056	1.00001	standard
2.2465	0.511114	standard
2.26754	0.042051	standard
3.94662	0.179509	standard
1.77979	0.0731751	standard
1.79886	0.166619	standard
1.81897	0.206258	standard
1.83504	0.255707	standard
1.85333	0.235969	standard
1.87303	0.107765	standard
1.97263	0.0923168	standard
1.98481	0.117437	standard
1.99239	0.190881	standard
2.00496	0.220965	standard
2.01121	0.161386	standard
2.0193	0.150462	standard
2.02405	0.202665	standard
2.02944	0.135017	standard
2.0357	0.118842	standard
2.04155	0.111828	standard
2.04683	0.108881	standard
2.05833	0.0909855	standard
2.19907	0.696426	standard
2.21966	1.00003	standard
2.23926	0.543411	standard
2.2554	0.0441311	standard
3.94662	0.183157	standard
1.79	0.080257	standard
1.8049	0.180134	standard
1.8192	0.213153	standard
1.82171	0.216692	standard
1.83415	0.272274	standard
1.84865	0.245697	standard
1.86457	0.109055	standard
1.98106	0.0966046	standard
1.99073	0.121947	standard
1.99686	0.195033	standard
2.00696	0.229295	standard
2.01216	0.166273	standard
2.01845	0.158649	standard
2.02223	0.215077	standard
2.02643	0.145182	standard
2.03157	0.127782	standard
2.03613	0.12075	standard
2.04044	0.114918	standard
2.04969	0.0949034	standard
2.18913	0.052827	standard
2.20274	0.707942	standard
2.21932	1.00008	standard
2.23501	0.56278	standard
2.24828	0.0467597	standard
2.26337	0.0125377	standard
3.94662	0.189754	standard
1.79663	0.0863207	standard
1.80896	0.190793	standard
1.82077	0.224913	standard
1.82328	0.228438	standard
1.83351	0.286056	standard
1.84555	0.25473	standard
1.85886	0.111573	standard
1.98661	0.101143	standard
1.99462	0.126564	standard
1.99983	0.196725	standard
2.00843	0.236527	standard
2.01273	0.172292	standard
2.01785	0.167011	standard
2.02099	0.226685	standard
2.02477	0.152363	standard
2.02871	0.136781	standard
2.03274	0.129077	standard
2.03614	0.122475	standard
2.0439	0.09949	standard
2.18219	0.01548	standard
2.19349	0.0539331	standard
2.20527	0.717393	standard
2.21905	1.00017	standard
2.23214	0.577116	standard
2.24357	0.0493668	standard
2.25604	0.0142518	standard
3.94662	0.196959	standard
1.80134	0.0938588	standard
1.8118	0.205637	standard
1.82187	0.239569	standard
1.82431	0.243937	standard
1.83292	0.302314	standard
1.84324	0.266206	standard
1.85467	0.115887	standard
1.99064	0.107075	standard
1.99749	0.134086	standard
2.00193	0.203655	standard
2.00937	0.245804	standard
2.01307	0.181409	standard
2.01754	0.178505	standard
2.0201	0.241546	standard
2.02343	0.162755	standard
2.02667	0.147016	standard
2.03023	0.138347	standard
2.03313	0.130381	standard
2.0398	0.105323	standard
2.18704	0.0173941	standard
2.19669	0.0566492	standard
2.20705	0.733367	standard
2.21888	1.00001	standard
2.23011	0.594901	standard
2.24024	0.0530798	standard
2.25082	0.0164883	standard
3.94662	0.207181	standard
1.80317	0.0965961	standard
1.81286	0.210568	standard
1.82224	0.245228	standard
1.82471	0.247831	standard
1.83271	0.305704	standard
1.84237	0.271759	standard
1.85295	0.117875	standard
1.99225	0.109383	standard
1.99863	0.136227	standard
2.00285	0.204483	standard
2.00991	0.255645	standard
2.01307	0.187273	standard
2.01728	0.182538	standard
2.0197	0.246523	standard
2.02291	0.165904	standard
2.02586	0.151163	standard
2.02923	0.142626	standard
2.03185	0.134422	standard
2.0381	0.107738	standard
2.18897	0.0183351	standard
2.19803	0.0580784	standard
2.2078	0.735274	standard
2.21883	1.00032	standard
2.22931	0.594014	standard
2.23889	0.0546601	standard
2.24867	0.0175864	standard
3.94662	0.211076	standard
1.80485	0.100135	standard
1.81389	0.217902	standard
1.82265	0.25136	standard
1.82503	0.252978	standard
1.8325	0.307433	standard
1.84161	0.273692	standard
1.85148	0.119832	standard
1.99373	0.112005	standard
1.99973	0.140926	standard
2.00356	0.202253	standard
2.01036	0.258046	standard
2.01317	0.192241	standard
2.01935	0.25378	standard
2.02246	0.170492	standard
2.02504	0.155932	standard
2.02834	0.145211	standard
2.03087	0.136702	standard
2.03672	0.110117	standard
2.19071	0.0194693	standard
2.19907	0.0590544	standard
2.20844	0.735269	standard
2.21875	1.00032	standard
2.22861	0.594728	standard
2.23773	0.0564151	standard
2.24682	0.0191012	standard
3.94662	0.215318	standard
1.80753	0.104873	standard
1.81555	0.225652	standard
1.82335	0.262412	standard
1.82557	0.264345	standard
1.83215	0.315674	standard
1.84031	0.27899	standard
1.84901	0.123588	standard
1.99604	0.11637	standard
2.00135	0.14531	standard
2.00485	0.206393	standard
2.01091	0.26783	standard
2.01351	0.197512	standard
2.01696	0.19621	standard
2.01891	0.263963	standard
2.02173	0.178527	standard
2.02393	0.164152	standard
2.02695	0.152947	standard
2.02911	0.143948	standard
2.03433	0.114723	standard
2.19363	0.0218937	standard
2.201	0.0621544	standard
2.20954	0.724473	standard
2.2187	1.00002	standard
2.22739	0.590197	standard
2.23569	0.0601397	standard
2.24378	0.0215351	standard
3.94662	0.222959	standard
1.80873	0.10792	standard
1.81623	0.2326	standard
1.81804	0.169047	standard
1.82357	0.268395	standard
1.82579	0.268409	standard
1.83201	0.315767	standard
1.83981	0.279573	standard
1.84802	0.125982	standard
1.99707	0.119271	standard
2.0021	0.149673	standard
2.00536	0.207951	standard
2.01119	0.272295	standard
2.0135	0.204566	standard
2.01865	0.272078	standard
2.0214	0.183682	standard
2.02338	0.169485	standard
2.02633	0.157114	standard
2.02835	0.147881	standard
2.03331	0.117607	standard
2.1948	0.023242	standard
2.20187	0.0645918	standard
2.20999	0.717421	standard
2.21863	1.00062	standard
2.22686	0.590434	standard
2.23492	0.062026	standard
2.24241	0.0231165	standard
3.94662	0.227849	standard
1.80971	0.109342	standard
1.81687	0.234663	standard
1.81871	0.1692	standard
1.82391	0.27342	standard
1.82599	0.273081	standard
1.83166	0.32214	standard
1.83922	0.278959	standard
1.84704	0.127051	standard
1.99798	0.120679	standard
2.00278	0.152732	standard
2.00564	0.201923	standard
2.01146	0.277008	standard
2.01351	0.207979	standard
2.01845	0.274134	standard
2.02115	0.184691	standard
2.02295	0.170468	standard
2.02582	0.159319	standard
2.02768	0.150601	standard
2.0324	0.118985	standard
2.19598	0.024607	standard
2.20255	0.0656411	standard
2.21039	0.713084	standard
2.21864	1.00096	standard
2.22642	0.582069	standard
2.23414	0.0637825	standard
2.24133	0.0242498	standard
3.94662	0.229808	standard
1.81152	0.114557	standard
1.81794	0.24368	standard
1.81984	0.172946	standard
1.82428	0.281857	standard
1.82632	0.280819	standard
1.83141	0.32158	standard
1.83846	0.283079	standard
1.84544	0.131251	standard
1.99948	0.125451	standard
2.00384	0.15873	standard
2.00631	0.202569	standard
2.00711	0.202122	standard
2.01185	0.285851	standard
2.01366	0.218405	standard
2.0181	0.286109	standard
2.02073	0.194177	standard
2.02208	0.181903	standard
2.02495	0.167482	standard
2.02648	0.159509	standard
2.0308	0.123934	standard
2.19784	0.0276153	standard
2.20381	0.069393	standard
2.21115	0.698098	standard
2.21863	1.00093	standard
2.22542	0.561858	standard
2.23287	0.0678944	standard
2.23926	0.0274214	standard
3.94662	0.237959	standard
1.81419	0.123653	standard
1.81956	0.258244	standard
1.82141	0.18108	standard
1.82495	0.300886	standard
1.82679	0.29887	standard
1.83067	0.332901	standard
1.8317	0.325241	standard
1.8372	0.296222	standard
1.84287	0.139313	standard
2.00189	0.13478	standard
2.00557	0.171352	standard
2.00747	0.205686	standard
2.00861	0.207588	standard
2.01243	0.309451	standard
2.01396	0.232908	standard
2.01761	0.304822	standard
2.02005	0.216724	standard
2.02356	0.181872	standard
2.02471	0.174343	standard
2.02841	0.132611	standard
2.20079	0.0347179	standard
2.20577	0.0780583	standard
2.21247	0.647916	standard
2.21688	0.597666	standard
2.21857	1.00049	standard
2.22394	0.543802	standard
2.22527	0.510107	standard
2.23092	0.0761301	standard
2.23621	0.0341299	standard
3.94662	0.253294	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-carbamyl-L-glutamate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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