DL-beta-leucine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00996
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
	Note 1	None

Sample description:

Compound	Type	Concentration
DL-beta-leucine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	12	18	13	14	15	19	16	17
10	0.993	-12.5	-12.5	6.805	0	0	0	0	0	0
11	0	0.993	-12.5	6.805	0	0	0	0	0	0
12	0	0	0.993	6.805	0	0	0	0	0	0
18	0	0	0	1.942	6.804	6.804	6.804	6.197	0	0
13	0	0	0	0	0.978	-12.5	-12.5	0	0	0
14	0	0	0	0	0	0.978	-12.5	0	0	0
15	0	0	0	0	0	0	0.978	0	0	0
19	0	0	0	0	0	0	0	3.33	9.271	4.28
16	0	0	0	0	0	0	0	0	2.397	-16.802
17	0	0	0	0	0	0	0	0	0	2.566

Spectra

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

PPM	Amplitude	Peak Type
0.971567	0.56004	standard
0.985805	1.0	standard
1.00004	0.559931	standard
1.89458	0.00427067	standard
1.90803	0.0225058	standard
1.92146	0.0620679	standard
1.93485	0.0999482	standard
1.94819	0.0999482	standard
1.96157	0.062068	standard
1.975	0.0225068	standard
1.98845	0.00427267	standard
2.36946	0.0714712	standard
2.38791	0.0722094	standard
2.40308	0.103821	standard
2.42152	0.107631	standard
2.54692	0.109762	standard
2.55551	0.110889	standard
2.58054	0.0755382	standard
2.58913	0.074189	standard
3.31007	0.0528115	standard
3.31889	0.06473	standard
3.32232	0.0680117	standard
3.32903	0.077275	standard
3.33055	0.0775057	standard
3.33723	0.067446	standard
3.34066	0.0640765	standard
3.34948	0.0523013	standard
0.900836	1.0	standard
1.07079	0.999944	standard
1.51958	0.0277141	standard
1.6873	0.0646041	standard
1.85215	0.0948971	standard
1.93299	0.0303431	standard
2.01804	0.116035	standard
2.18601	0.0732741	standard
2.34961	0.165213	standard
2.43088	0.167551	standard
2.5559	0.408577	standard
2.84535	0.021148	standard
2.97345	0.0115371	standard
3.11028	0.072555	standard
3.25435	0.0944901	standard
3.31306	0.0606833	standard
3.39261	0.0587762	standard
3.45262	0.0637241	standard
3.5948	0.031621	standard
3.78142	0.00157613	standard
3.95936	0.000842125	standard
0.929287	1.0	standard
1.04233	0.999699	standard
1.54894	0.00716512	standard
1.66097	0.026939	standard
1.77277	0.071116	standard
1.88339	0.108451	standard
1.99428	0.12387	standard
2.10539	0.0886672	standard
2.21973	0.0344061	standard
2.38181	0.151869	standard
2.46231	0.177604	standard
2.5241	0.281394	standard
2.54283	0.273441	standard
2.74056	0.0237783	standard
2.82482	0.012529	standard
2.9557	0.00336513	standard
3.06926	0.00484712	standard
3.17656	0.0717731	standard
3.27468	0.0980104	standard
3.31541	0.070518	standard
3.36405	0.0685705	standard
3.40699	0.0752231	standard
3.50281	0.0413832	standard
3.74314	0.000865125	standard
0.945639	1.0	standard
1.0259	0.999781	standard
1.64733	0.00656813	standard
1.73141	0.029582	standard
1.81528	0.0800022	standard
1.89846	0.123619	standard
1.98168	0.136641	standard
2.06547	0.0828352	standard
2.14993	0.0339811	standard
2.18455	0.030598	standard
2.23342	0.0104591	standard
2.29237	0.026244	standard
2.39472	0.162746	standard
2.48268	0.2301	standard
2.50084	0.27038	standard
2.54142	0.230111	standard
2.68963	0.032948	standard
2.75111	0.021342	standard
2.95966	0.00145613	standard
3.21251	0.0766882	standard
3.28708	0.104261	standard
3.31923	0.0811054	standard
3.35128	0.0799311	standard
3.38418	0.0845814	standard
3.45793	0.051012	standard
0.943917	0.992957	standard
0.952466	1.0	standard
1.01913	0.999704	standard
1.02771	0.992639	standard
1.68016	0.00660712	standard
1.75481	0.030977	standard
1.82939	0.08425	standard
1.9034	0.131169	standard
1.97741	0.143019	standard
2.05187	0.086663	standard
2.12656	0.032905	standard
2.21132	0.0340222	standard
2.30795	0.031068	standard
2.39822	0.167809	standard
2.49132	0.354518	standard
2.54073	0.226216	standard
2.67321	0.0380397	standard
2.72715	0.0265301	standard
3.2249	0.0794668	standard
3.29141	0.107348	standard
3.32074	0.0863651	standard
3.34747	0.0863778	standard
3.3771	0.089038	standard
3.38554	0.087608	standard
3.44327	0.0554142	standard
0.946517	0.989399	standard
0.95726	1.0	standard
1.01434	0.999586	standard
1.02511	0.989312	standard
1.70634	0.00667912	standard
1.77354	0.032159	standard
1.84067	0.0877803	standard
1.90733	0.137094	standard
1.97396	0.147797	standard
2.04096	0.089891	standard
2.10817	0.0335942	standard
2.17589	0.00841413	standard
2.23289	0.0360841	standard
2.32003	0.0362883	standard
2.40068	0.172098	standard
2.48986	0.374022	standard
2.54052	0.224675	standard
2.66037	0.043146	standard
2.70828	0.03194	standard
3.23491	0.0818947	standard
3.28609	0.105217	standard
3.29491	0.110059	standard
3.322	0.0907748	standard
3.34447	0.0911712	standard
3.37172	0.0924831	standard
3.38078	0.0906881	standard
3.43159	0.0592435	standard
0.961535	0.954862	standard
0.976152	0.999743	standard
0.995456	1.00003	standard
1.01008	0.954454	standard
1.82408	0.00707338	standard
1.85769	0.0366142	standard
1.89126	0.100869	standard
1.92465	0.160604	standard
1.95797	0.16652	standard
1.99144	0.102036	standard
2.02503	0.0372414	standard
2.05865	0.0072585	standard
2.32215	0.0734043	standard
2.36749	0.0784125	standard
2.40616	0.181485	standard
2.45148	0.20637	standard
2.52305	0.192274	standard
2.54532	0.210274	standard
2.60694	0.082163	standard
2.62926	0.0759846	standard
3.28126	0.0899886	standard
3.30433	0.110923	standard
3.3117	0.116202	standard
3.32713	0.115326	standard
3.33392	0.116105	standard
3.34934	0.10546	standard
3.35673	0.101478	standard
3.37978	0.0764975	standard
0.967068	0.875774	standard
0.982079	1.00012	standard
0.98953	0.999811	standard
1.00454	0.876106	standard
1.86327	0.00667245	standard
1.88568	0.0349259	standard
1.90807	0.0961578	standard
1.93036	0.15472	standard
1.95257	0.154723	standard
1.97486	0.0961648	standard
1.99725	0.034936	standard
2.01966	0.00668745	standard
2.34923	0.0878503	standard
2.37978	0.0940449	standard
2.40516	0.165516	standard
2.43581	0.178298	standard
2.53563	0.176697	standard
2.55014	0.184014	standard
2.59166	0.0961183	standard
2.60617	0.0920115	standard
3.2972	0.0829946	standard
3.31213	0.103123	standard
3.31754	0.107899	standard
3.32842	0.115756	standard
3.33173	0.117397	standard
3.3425	0.102748	standard
3.34792	0.0985776	standard
3.36284	0.0782333	standard
0.969877	0.604416	standard
0.985804	1.0	standard
1.00174	0.604748	standard
1.88283	0.0046222	standard
1.89963	0.0242941	standard
1.91642	0.0669291	standard
1.93313	0.107705	standard
1.9498	0.107705	standard
1.96651	0.06693	standard
1.9833	0.0242972	standard
2.0001	0.0046262	standard
2.36202	0.0696372	standard
2.38503	0.0729015	standard
2.40407	0.113373	standard
2.42708	0.119213	standard
2.54256	0.120595	standard
2.55332	0.122333	standard
2.58461	0.0759848	standard
2.59537	0.0740531	standard
3.30522	0.0576439	standard
3.31627	0.0711122	standard
3.32049	0.074333	standard
3.32887	0.0822674	standard
3.33088	0.0830492	standard
3.33915	0.0714873	standard
3.34338	0.0681467	standard
3.35443	0.0550904	standard
0.97157	0.560078	standard
0.985805	1.0	standard
1.00004	0.560609	standard
1.89459	0.00427312	standard
1.90804	0.0225231	standard
1.92147	0.0621289	standard
1.93485	0.100062	standard
1.94818	0.100062	standard
1.96156	0.0621299	standard
1.975	0.0225251	standard
1.98844	0.00427541	standard
2.36946	0.0715222	standard
2.38791	0.0722614	standard
2.40308	0.103884	standard
2.42152	0.107696	standard
2.54692	0.109826	standard
2.55551	0.110953	standard
2.58054	0.0755902	standard
2.58913	0.074241	standard
3.31008	0.0528426	standard
3.31889	0.0647619	standard
3.32232	0.0680446	standard
3.32903	0.0773091	standard
3.33055	0.0775397	standard
3.33723	0.0674789	standard
3.34066	0.0641074	standard
3.34948	0.0523316	standard
0.972701	0.846323	standard
0.984176	1.00043	standard
0.987434	1.00037	standard
0.998911	0.846238	standard
1.90247	0.00641533	standard
1.91367	0.0338199	standard
1.92487	0.0932157	standard
1.93601	0.150019	standard
1.94712	0.150019	standard
1.95826	0.0932167	standard
1.96946	0.0338218	standard
1.98066	0.00641635	standard
2.37432	0.11395	standard
2.38979	0.115467	standard
2.40238	0.158583	standard
2.41776	0.157774	standard
2.54999	0.163147	standard
2.5571	0.164508	standard
2.57796	0.119032	standard
2.58517	0.117479	standard
3.31324	0.0794059	standard
3.32063	0.0977956	standard
3.32353	0.102381	standard
3.32919	0.119552	standard
3.33027	0.119555	standard
3.33592	0.102412	standard
3.33882	0.0978803	standard
3.34611	0.0795604	standard
0.973509	0.936151	standard
0.983255	1.00009	standard
0.988355	1.00036	standard
0.998102	0.93645	standard
1.90801	0.00708866	standard
1.91762	0.0373614	standard
1.92721	0.102881	standard
1.93676	0.165457	standard
1.94627	0.165457	standard
1.95582	0.102881	standard
1.96541	0.0373625	standard
1.97502	0.00708957	standard
2.37779	0.130465	standard
2.39098	0.132357	standard
2.40179	0.173735	standard
2.41498	0.172509	standard
2.55217	0.178569	standard
2.55829	0.179844	standard
2.57617	0.13635	standard
2.58229	0.134899	standard
3.31562	0.0879347	standard
3.3219	0.108696	standard
3.32433	0.113563	standard
3.32922	0.132104	standard
3.33014	0.132104	standard
3.33502	0.113563	standard
3.33745	0.108694	standard
3.34374	0.0879347	standard
0.973833	0.954951	standard
0.982918	1.00006	standard
0.988692	0.999872	standard
0.997779	0.954756	standard
1.91025	0.00722418	standard
1.91921	0.0380693	standard
1.92817	0.104783	standard
1.93708	0.168447	standard
1.94595	0.168447	standard
1.95487	0.104784	standard
1.96382	0.0380703	standard
1.97278	0.00722518	standard
2.37908	0.134837	standard
2.39148	0.136894	standard
2.40149	0.176446	standard
2.41389	0.175036	standard
2.55306	0.181271	standard
2.55879	0.182486	standard
2.57548	0.140903	standard
2.5812	0.139521	standard
3.31651	0.0895575	standard
3.32238	0.109754	standard
3.32475	0.11497	standard
3.32939	0.137423	standard
3.32997	0.137423	standard
3.33461	0.11497	standard
3.33698	0.109753	standard
3.34285	0.0895575	standard
0.974116	0.965988	standard
0.982628	0.999221	standard
0.988982	1.0	standard
0.997496	0.966797	standard
1.91224	0.00730476	standard
1.92065	0.0385537	standard
1.92904	0.106281	standard
1.9374	0.171052	standard
1.94573	0.171052	standard
1.95409	0.106281	standard
1.96248	0.0385547	standard
1.97089	0.00730576	standard
2.38027	0.138084	standard
2.39187	0.140213	standard
2.40129	0.177898	standard
2.4129	0.176378	standard
2.55386	0.182545	standard
2.55928	0.183713	standard
2.57488	0.14438	standard
2.58021	0.143063	standard
3.3173	0.0904867	standard
3.32287	0.111513	standard
3.32504	0.116823	standard
3.32924	0.135566	standard
3.33012	0.13557	standard
3.33431	0.11687	standard
3.33649	0.111643	standard
3.34195	0.09072	standard
0.974588	0.979277	standard
0.98215	0.999095	standard
0.98946	1.00017	standard
0.997023	0.98037	standard
1.91547	0.00739936	standard
1.92294	0.0389602	standard
1.9304	0.107076	standard
1.93782	0.171933	standard
1.94521	0.171933	standard
1.95263	0.107076	standard
1.96009	0.0389602	standard
1.96756	0.00740031	standard
2.38225	0.142756	standard
2.39257	0.145053	standard
2.4009	0.179226	standard
2.41121	0.177488	standard
2.55524	0.184133	standard
2.55998	0.185193	standard
2.57389	0.149242	standard
2.57863	0.148038	standard
3.31869	0.0918219	standard
3.32354	0.111965	standard
3.32556	0.117346	standard
3.32932	0.138055	standard
3.33004	0.138086	standard
3.33381	0.118758	standard
3.3357	0.113623	standard
3.34057	0.0919177	standard
0.974787	0.984216	standard
0.98195	1.00007	standard
0.98966	1.00014	standard
0.996824	0.98429	standard
1.91686	0.00742236	standard
1.92393	0.0392964	standard
1.93101	0.108654	standard
1.93805	0.175259	standard
1.94508	0.175259	standard
1.95212	0.108654	standard
1.9592	0.0392964	standard
1.96627	0.00742232	standard
2.38304	0.14459	standard
2.39277	0.146898	standard
2.4007	0.179482	standard
2.41052	0.177687	standard
2.55584	0.184599	standard
2.56028	0.185613	standard
2.57349	0.151275	standard
2.57793	0.150126	standard
3.31928	0.0921373	standard
3.32394	0.11386	standard
3.32575	0.119208	standard
3.32932	0.139731	standard
3.32992	0.13955	standard
3.33361	0.118613	standard
3.33541	0.113665	standard
3.34007	0.092105	standard
0.974966	0.98742	standard
0.98177	1.00035	standard
0.98984	1.00091	standard
0.996645	0.987988	standard
1.91813	0.0074509	standard
1.92485	0.0392037	standard
1.93156	0.107646	standard
1.93824	0.172699	standard
1.94489	0.172699	standard
1.95157	0.107646	standard
1.95828	0.0392041	standard
1.965	0.00745182	standard
2.38384	0.146167	standard
2.39306	0.148524	standard
2.4006	0.179692	standard
2.40982	0.177837	standard
2.55633	0.184642	standard
2.56058	0.185628	standard
2.5731	0.152836	standard
2.57734	0.15172	standard
3.31978	0.0925046	standard
3.32412	0.112398	standard
3.32596	0.117743	standard
3.32947	0.141613	standard
3.32989	0.141635	standard
3.33341	0.119284	standard
3.33512	0.11422	standard
3.33948	0.0926124	standard
0.975275	0.990965	standard
0.98146	0.999923	standard
0.990151	1.00039	standard
0.996336	0.991439	standard
1.92018	0.00746242	standard
1.92629	0.0395192	standard
1.9324	0.109275	standard
1.93848	0.176258	standard
1.94455	0.176258	standard
1.95063	0.109275	standard
1.95674	0.0395192	standard
1.96285	0.00746255	standard
2.38503	0.148509	standard
2.39346	0.150938	standard
2.4003	0.179479	standard
2.40873	0.17751	standard
2.55723	0.184437	standard
2.56107	0.18536	standard
2.5725	0.155318	standard
2.57635	0.154279	standard
3.32067	0.0928072	standard
3.32461	0.113091	standard
3.32626	0.118471	standard
3.32942	0.141614	standard
3.32984	0.141614	standard
3.333	0.118471	standard
3.33464	0.113091	standard
3.33859	0.0928072	standard
0.97575	0.9973	standard
0.980983	1.00219	standard
0.990627	1.00064	standard
0.995861	0.995741	standard
1.92352	0.00749172	standard
1.92869	0.0395778	standard
1.93386	0.109111	standard
1.939	0.175627	standard
1.94413	0.175627	standard
1.94927	0.109111	standard
1.95444	0.0395778	standard
1.95961	0.00749271	standard
2.38701	0.152242	standard
2.39405	0.154686	standard
2.3999	0.179076	standard
2.40705	0.176999	standard
2.55861	0.184018	standard
2.56187	0.184868	standard
2.57151	0.159165	standard
2.57476	0.158213	standard
3.32205	0.0931887	standard
3.3254	0.113998	standard
3.32676	0.119202	standard
3.32952	0.144036	standard
3.32973	0.144036	standard
3.3325	0.119202	standard
3.33386	0.113998	standard
3.3372	0.0931887	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

DL-beta-leucine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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