O-succinyl-L-homoserine

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01298
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1
	Note 1	18,19?16,17

Sample description:

Compound	Type	Concentration
O-Succinyl-L-homoserine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	20	21	22	23	18	19	16	17	24
20	2.176	-15.083	6.496	6.188	0	0	0	0	4.983
21	0	2.305	5.645	5.147	0	0	0	0	7.341
22	0	0	4.263	-12.4	0	0	0	0	0
23	0	0	0	4.263	0	0	0	0	0
18	0	0	0	0	2.609	-12.4	6.048	8.768	0
19	0	0	0	0	0	2.609	8.291	4.049	0
16	0	0	0	0	0	0	2.471	-12.4	0
17	0	0	0	0	0	0	0	2.471	0
24	0	0	0	0	0	0	0	0	3.842

Spectra

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

PPM	Amplitude	Peak Type
2.13264	0.0627898	standard
2.14758	0.143124	standard
2.16173	0.162092	standard
2.16987	0.151477	standard
2.1851	0.255648	standard
2.19899	0.245313	standard
2.21392	0.108695	standard
2.26669	0.108687	standard
2.28056	0.226915	standard
2.29782	0.241977	standard
2.31218	0.155985	standard
2.3174	0.163078	standard
2.33524	0.134134	standard
2.349	0.0651903	standard
2.45357	0.435095	standard
2.46875	0.775476	standard
2.48681	0.680623	standard
2.531	0.0225493	standard
2.54949	0.0224911	standard
2.59375	0.68256	standard
2.61171	0.775083	standard
2.62687	0.43179	standard
3.82648	0.290997	standard
3.83987	0.382548	standard
3.84351	0.382568	standard
3.85687	0.291146	standard
4.24827	0.583677	standard
4.26277	1.00009	standard
4.27727	0.583661	standard
2.02543	0.0889291	standard
2.15943	0.240596	standard
2.30768	0.323708	standard
2.53949	1.0	standard
3.69751	0.118152	standard
3.84946	0.18279	standard
4.00568	0.112991	standard
4.12322	0.229417	standard
4.26753	0.344402	standard
4.41172	0.172943	standard
1.82824	0.0107011	standard
1.92297	0.0216061	standard
2.19127	0.275963	standard
2.28341	0.337161	standard
2.37803	0.246438	standard
2.54098	1.0	standard
3.74357	0.150533	standard
3.84502	0.239039	standard
3.94653	0.130229	standard
4.16862	0.293027	standard
4.26497	0.477652	standard
4.36127	0.250713	standard
1.92118	0.0172541	standard
1.99364	0.037101	standard
2.11018	0.128953	standard
2.18287	0.323594	standard
2.22573	0.351887	standard
2.25417	0.388052	standard
2.29498	0.345362	standard
2.39037	0.258566	standard
2.52644	0.990946	standard
2.55397	1.0	standard
2.68472	0.181437	standard
3.76739	0.207663	standard
3.84343	0.324702	standard
3.91967	0.186561	standard
4.19164	0.410536	standard
4.264	0.68382	standard
4.33636	0.368792	standard
1.95233	0.0211331	standard
2.01705	0.046039	standard
2.11972	0.140992	standard
2.18373	0.357116	standard
2.24465	0.462674	standard
2.2965	0.373744	standard
2.36085	0.257965	standard
2.4042	0.284514	standard
2.52187	1.0	standard
2.55843	0.997123	standard
2.67439	0.227428	standard
3.77543	0.235401	standard
3.84299	0.362923	standard
3.91081	0.214543	standard
4.19939	0.466629	standard
4.26373	0.783184	standard
4.32803	0.427893	standard
1.97702	0.0256311	standard
2.03541	0.055993	standard
2.12744	0.15277	standard
2.18419	0.40394	standard
2.24118	0.554989	standard
2.29695	0.421847	standard
2.35403	0.227081	standard
2.37717	0.228917	standard
2.41517	0.305625	standard
2.51843	1.0	standard
2.56193	0.996872	standard
2.66468	0.266964	standard
3.78192	0.261857	standard
3.8427	0.397612	standard
3.90374	0.241879	standard
4.20565	0.519653	standard
4.26355	0.878558	standard
4.32148	0.485124	standard
2.08415	0.046603	standard
2.11365	0.105151	standard
2.14369	0.131734	standard
2.15899	0.158382	standard
2.18898	0.306804	standard
2.21794	0.325541	standard
2.26004	0.313036	standard
2.29405	0.288018	standard
2.32256	0.165192	standard
2.36953	0.114785	standard
2.3988	0.0827891	standard
2.43772	0.326043	standard
2.46359	0.664677	standard
2.47836	0.558839	standard
2.49937	0.687266	standard
2.58097	0.689652	standard
2.60216	0.559413	standard
2.61689	0.660018	standard
2.64254	0.319321	standard
3.81148	0.289293	standard
3.84006	0.39976	standard
3.84374	0.399658	standard
3.87238	0.288215	standard
4.23392	0.579719	standard
4.26293	1.0	standard
4.29192	0.578358	standard
2.11699	0.0566931	standard
2.13682	0.12869	standard
2.15606	0.150686	standard
2.16667	0.153422	standard
2.18693	0.272162	standard
2.20551	0.263879	standard
2.2255	0.121474	standard
2.25493	0.121974	standard
2.27349	0.245965	standard
2.29613	0.256605	standard
2.31523	0.157685	standard
2.32235	0.153374	standard
2.34622	0.123791	standard
2.36469	0.062688	standard
2.44768	0.390099	standard
2.46702	0.751809	standard
2.49118	0.718316	standard
2.52918	0.0473233	standard
2.55131	0.0471788	standard
2.58928	0.718926	standard
2.61347	0.748586	standard
2.63273	0.386514	standard
3.82148	0.290158	standard
3.83952	0.385459	standard
3.84393	0.385388	standard
3.86207	0.28986	standard
4.2435	0.581869	standard
4.26282	1.0	standard
4.28212	0.581967	standard
2.13264	0.0628252	standard
2.14752	0.143356	standard
2.16173	0.162049	standard
2.16987	0.15149	standard
2.1851	0.255675	standard
2.19899	0.245338	standard
2.21392	0.10871	standard
2.2667	0.108702	standard
2.28056	0.226942	standard
2.29782	0.242007	standard
2.31218	0.156009	standard
2.3174	0.163085	standard
2.33524	0.134086	standard
2.3491	0.0650267	standard
2.45357	0.435089	standard
2.46876	0.775499	standard
2.48681	0.680661	standard
2.53098	0.0225625	standard
2.54951	0.0225042	standard
2.59375	0.682596	standard
2.61171	0.775107	standard
2.62687	0.431785	standard
3.82648	0.290932	standard
3.83984	0.381275	standard
3.84359	0.381361	standard
3.85687	0.291328	standard
4.24827	0.583679	standard
4.26277	1.00009	standard
4.27727	0.583663	standard
2.14169	0.0669165	standard
2.15369	0.152005	standard
2.16501	0.171017	standard
2.17139	0.151171	standard
2.18369	0.247004	standard
2.1948	0.235101	standard
2.20674	0.103513	standard
2.27398	0.103124	standard
2.28509	0.217136	standard
2.29891	0.233681	standard
2.31074	0.156379	standard
2.31463	0.170487	standard
2.32887	0.142103	standard
2.33994	0.0679754	standard
2.45722	0.464014	standard
2.46956	0.786869	standard
2.48391	0.661962	standard
2.51878	0.0174075	standard
2.56173	0.0173364	standard
2.59655	0.66309	standard
2.6109	0.784386	standard
2.62322	0.46086	standard
3.82952	0.292333	standard
3.84012	0.380967	standard
3.84324	0.380973	standard
3.85383	0.292346	standard
4.25116	0.586118	standard
4.26277	1.00013	standard
4.27433	0.586613	standard
2.1477	0.0697615	standard
2.15768	0.158717	standard
2.16702	0.17634	standard
2.17238	0.150619	standard
2.18269	0.238647	standard
2.19189	0.228825	standard
2.20181	0.100304	standard
2.279	0.0997921	standard
2.28824	0.210804	standard
2.29982	0.228787	standard
2.31284	0.176037	standard
2.32469	0.147355	standard
2.33393	0.0701369	standard
2.4596	0.484169	standard
2.4701	0.791143	standard
2.48189	0.648806	standard
2.59856	0.649971	standard
2.61042	0.79055	standard
2.62085	0.481351	standard
3.83148	0.292744	standard
3.84026	0.379041	standard
3.84299	0.379044	standard
3.85177	0.292752	standard
4.25308	0.587222	standard
4.26272	1.0	standard
4.27242	0.586641	standard
2.15183	0.0716226	standard
2.16046	0.164198	standard
2.16845	0.181232	standard
2.17311	0.150253	standard
2.18186	0.236163	standard
2.18975	0.224215	standard
2.19827	0.0981576	standard
2.28265	0.0978244	standard
2.29051	0.206544	standard
2.30047	0.224707	standard
2.31169	0.178645	standard
2.32177	0.152368	standard
2.3297	0.0720126	standard
2.46131	0.494465	standard
2.4704	0.790875	standard
2.48047	0.637374	standard
2.59999	0.638794	standard
2.61012	0.793374	standard
2.61919	0.49334	standard
3.83295	0.293636	standard
3.8405	0.382027	standard
3.84276	0.382029	standard
3.8503	0.293641	standard
4.25445	0.588724	standard
4.26272	1.0	standard
4.271	0.58872	standard
2.1535	0.071678	standard
2.16152	0.164428	standard
2.16901	0.180587	standard
2.17327	0.148759	standard
2.18154	0.229892	standard
2.18888	0.218007	standard
2.1969	0.0959953	standard
2.28412	0.0958659	standard
2.29142	0.201703	standard
2.30078	0.221367	standard
2.31121	0.177851	standard
2.32066	0.151724	standard
2.32802	0.0719458	standard
2.46199	0.497109	standard
2.47045	0.78468	standard
2.47988	0.629511	standard
2.60063	0.629105	standard
2.61001	0.785371	standard
2.61846	0.493717	standard
3.83354	0.29046	standard
3.84056	0.376886	standard
3.8427	0.376889	standard
3.84971	0.290464	standard
4.25498	0.581797	standard
4.26272	1.0	standard
4.27046	0.581794	standard
2.15498	0.0731582	standard
2.16248	0.166681	standard
2.16947	0.183345	standard
2.17347	0.149663	standard
2.18122	0.231159	standard
2.18812	0.218902	standard
2.19562	0.0959963	standard
2.2854	0.0956552	standard
2.2923	0.202541	standard
2.30098	0.221822	standard
2.31083	0.181086	standard
2.31964	0.15445	standard
2.32655	0.0731725	standard
2.46258	0.503654	standard
2.47057	0.791936	standard
2.47939	0.628994	standard
2.60112	0.628658	standard
2.60994	0.790273	standard
2.61793	0.502699	standard
3.83403	0.292739	standard
3.84063	0.380269	standard
3.84263	0.380271	standard
3.84922	0.292742	standard
4.25547	0.587053	standard
4.26272	1.0	standard
4.26997	0.58705	standard
2.15744	0.0738851	standard
2.16404	0.169151	standard
2.17025	0.183138	standard
2.17391	0.147848	standard
2.18071	0.225721	standard
2.18685	0.213131	standard
2.19356	0.0937464	standard
2.28757	0.0936942	standard
2.29365	0.197006	standard
2.30141	0.217085	standard
2.31013	0.181605	standard
2.318	0.154629	standard
2.32419	0.0733417	standard
2.46356	0.508806	standard
2.47076	0.783344	standard
2.4785	0.616006	standard
2.60196	0.617619	standard
2.60976	0.785833	standard
2.6169	0.505639	standard
3.83492	0.291104	standard
3.84062	0.371061	standard
3.84263	0.37068	standard
3.84844	0.289982	standard
4.25626	0.581564	standard
4.26272	1.0	standard
4.26919	0.581562	standard
2.15843	0.0747965	standard
2.1647	0.170985	standard
2.17057	0.186955	standard
2.17402	0.148535	standard
2.18048	0.227536	standard
2.18629	0.215194	standard
2.19257	0.0940303	standard
2.28845	0.09355	standard
2.29422	0.196591	standard
2.30162	0.216915	standard
2.30983	0.183036	standard
2.31732	0.156362	standard
2.3231	0.074576	standard
2.46395	0.513731	standard
2.47076	0.787984	standard
2.47816	0.617712	standard
2.60235	0.617502	standard
2.60976	0.791075	standard
2.6165	0.510309	standard
3.83521	0.291934	standard
3.84073	0.375978	standard
3.84252	0.375979	standard
3.84805	0.291936	standard
4.25665	0.58658	standard
4.26272	1.0	standard
4.2688	0.586578	standard
2.15931	0.0758116	standard
2.16532	0.17198	standard
2.17085	0.187884	standard
2.17409	0.150062	standard
2.1803	0.226397	standard
2.18578	0.213948	standard
2.19178	0.0942261	standard
2.28924	0.0935678	standard
2.29477	0.197742	standard
2.30177	0.218473	standard
2.30966	0.186113	standard
2.31668	0.159147	standard
2.32221	0.075439	standard
2.46434	0.519692	standard
2.47083	0.796765	standard
2.47776	0.619087	standard
2.60269	0.620522	standard
2.60963	0.795444	standard
2.61616	0.518092	standard
3.8355	0.293589	standard
3.84085	0.383014	standard
3.8424	0.383015	standard
3.84776	0.293591	standard
4.25695	0.590976	standard
4.26272	1.0	standard
4.2685	0.590974	standard
2.16089	0.0752576	standard
2.16632	0.172494	standard
2.17141	0.188478	standard
2.17428	0.147379	standard
2.17992	0.223205	standard
2.18497	0.210426	standard
2.19041	0.091707	standard
2.29072	0.0914843	standard
2.29568	0.192272	standard
2.30201	0.214466	standard
2.30914	0.184462	standard
2.31567	0.157523	standard
2.32064	0.0751347	standard
2.46498	0.519379	standard
2.47082	0.783636	standard
2.47722	0.605087	standard
2.60328	0.604708	standard
2.60962	0.780119	standard
2.61553	0.518258	standard
3.83609	0.28928	standard
3.84091	0.37654	standard
3.84234	0.376541	standard
3.84717	0.289282	standard
4.25743	0.579892	standard
4.26272	1.0	standard
4.26801	0.57989	standard
2.16325	0.0782362	standard
2.16784	0.179811	standard
2.17215	0.195684	standard
2.17461	0.149979	standard
2.17937	0.225951	standard
2.18365	0.212792	standard
2.18824	0.092488	standard
2.29288	0.0918236	standard
2.29714	0.194424	standard
2.30254	0.216214	standard
2.30856	0.190955	standard
2.31401	0.16437	standard
2.31828	0.0777372	standard
2.46596	0.535687	standard
2.47095	0.800157	standard
2.47634	0.610801	standard
2.60417	0.610823	standard
2.60957	0.803687	standard
2.6145	0.539098	standard
3.83697	0.297067	standard
3.84091	0.37671	standard
3.84235	0.376711	standard
3.84628	0.297068	standard
4.25827	0.593782	standard
4.26272	1.0	standard
4.26718	0.593781	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

O-succinyl-L-homoserine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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