L-Histidine

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01480
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
L-Histidine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	1%

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	15	16
12	3.187	-15.351	0	0	7.634
13	0	3.268	0	0	5.029
14	0	0	7.141	0	0
15	0	0	0	8.025	0
16	0	0	0	0	3.997

Spectra

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

PPM	Amplitude	Peak Type
3.16632	0.180334	standard
3.17902	0.180856	standard
3.19191	0.331309	standard
3.2046	0.332782	standard
3.25331	0.334908	standard
3.26173	0.338958	standard
3.2789	0.18515	standard
3.28732	0.1801	standard
3.9862	0.261787	standard
3.99477	0.288656	standard
3.99884	0.288754	standard
4.00731	0.262006	standard
7.14081	1.0	standard
8.02486	1.0	standard
2.74294	0.00997612	standard
3.12586	0.426444	standard
3.15803	0.453615	standard
3.29793	1.0	standard
3.53921	0.0241701	standard
3.85684	0.317475	standard
3.99246	0.261582	standard
4.03339	0.23674	standard
4.16968	0.149391	standard
7.14081	0.846548	standard
8.02486	0.846516	standard
2.90283	0.0166711	standard
3.02265	0.0189701	standard
3.15896	0.457658	standard
3.18499	0.47848	standard
3.27666	1.00001	standard
3.44022	0.0269291	standard
3.53182	0.011693	standard
3.89917	0.296345	standard
3.99223	0.2825	standard
4.01567	0.269152	standard
4.10897	0.177615	standard
7.14081	0.884161	standard
8.02486	0.884146	standard
2.98105	0.02722	standard
3.07053	0.0283461	standard
3.17297	0.493789	standard
3.20006	0.517829	standard
3.26517	0.96713	standard
3.39154	0.0381122	standard
3.46045	0.0198584	standard
3.92197	0.315708	standard
3.99201	0.321237	standard
4.00953	0.310413	standard
4.07974	0.214521	standard
7.14081	1.0	standard
8.02486	0.999991	standard
3.00672	0.031794	standard
3.0863	0.0323551	standard
3.17731	0.482125	standard
3.20531	0.507759	standard
3.26072	0.840031	standard
3.37548	0.0424552	standard
3.4366	0.024	standard
3.9299	0.309376	standard
3.99194	0.319976	standard
4.00797	0.310169	standard
4.07013	0.219322	standard
7.14081	1.0	standard
8.02486	0.999993	standard
3.02702	0.0365406	standard
3.09888	0.036693	standard
3.18055	0.471698	standard
3.20959	0.499901	standard
3.25356	0.726412	standard
3.26248	0.716245	standard
3.36284	0.0469747	standard
3.41771	0.0284958	standard
3.93625	0.304355	standard
3.9919	0.318559	standard
4.00675	0.309471	standard
4.0625	0.223233	standard
7.14081	1.0	standard
8.02486	0.999994	standard
3.11495	0.0841609	standard
3.15177	0.0848164	standard
3.19172	0.411205	standard
3.23002	0.757281	standard
3.25833	0.467844	standard
3.30864	0.0932722	standard
3.3351	0.078986	standard
3.96579	0.282572	standard
3.99249	0.303446	standard
4.00229	0.296692	standard
4.02901	0.241863	standard
7.14081	1.0	standard
8.02486	0.999999	standard
3.14183	0.120866	standard
3.16673	0.124144	standard
3.193	0.377286	standard
3.2179	0.413663	standard
3.24151	0.38947	standard
3.25875	0.412584	standard
3.29269	0.129392	standard
3.30992	0.120066	standard
3.9759	0.275565	standard
3.99336	0.29703	standard
4.00074	0.29138	standard
4.01811	0.248495	standard
7.14081	1.0	standard
8.02486	0.999999	standard
3.15442	0.145656	standard
3.17327	0.147793	standard
3.1928	0.354303	standard
3.21164	0.375061	standard
3.24707	0.366097	standard
3.25984	0.380005	standard
3.28545	0.154492	standard
3.29822	0.145164	standard
3.98105	0.267799	standard
3.99391	0.290216	standard
3.9998	0.288623	standard
4.01266	0.256039	standard
7.14081	1.0	standard
8.02486	1.0	standard
3.16166	0.16753	standard
3.17683	0.166977	standard
3.19241	0.338185	standard
3.20748	0.347274	standard
3.25073	0.348218	standard
3.26093	0.353218	standard
3.28138	0.172203	standard
3.29158	0.165847	standard
3.98422	0.261945	standard
3.99438	0.288491	standard
3.99922	0.282937	standard
4.00949	0.261666	standard
7.14081	1.0	standard
8.02486	1.0	standard
3.16632	0.180322	standard
3.17902	0.180844	standard
3.19191	0.331326	standard
3.2046	0.3328	standard
3.25331	0.334928	standard
3.26173	0.338979	standard
3.2789	0.185139	standard
3.28732	0.180087	standard
3.9862	0.261792	standard
3.99477	0.288672	standard
3.99884	0.28877	standard
4.00731	0.262011	standard
7.14081	1.0	standard
8.02486	1.0	standard
3.16959	0.189982	standard
3.1804	0.191092	standard
3.19151	0.321596	standard
3.20242	0.322106	standard
3.25529	0.324849	standard
3.26252	0.328252	standard
3.27721	0.19484	standard
3.28444	0.19062	standard
3.98769	0.261907	standard
3.99496	0.287377	standard
3.99855	0.287369	standard
4.00582	0.261907	standard
7.14081	1.0	standard
8.02486	1.0	standard
3.17088	0.193937	standard
3.181	0.195331	standard
3.19131	0.317701	standard
3.20143	0.317829	standard
3.25609	0.320777	standard
3.26282	0.323931	standard
3.27652	0.198866	standard
3.28325	0.19496	standard
3.98828	0.261702	standard
3.99516	0.288012	standard
3.99845	0.288144	standard
4.00523	0.261974	standard
7.14081	1.0	standard
8.02486	1.0	standard
3.17197	0.197425	standard
3.18149	0.198987	standard
3.19121	0.314201	standard
3.20063	0.314055	standard
3.25678	0.317351	standard
3.26302	0.320274	standard
3.27592	0.202353	standard
3.28226	0.198723	standard
3.98888	0.262141	standard
3.99515	0.286678	standard
3.99836	0.286672	standard
4.00463	0.262141	standard
7.14081	1.0	standard
8.02486	1.0	standard
3.17386	0.20341	standard
3.18229	0.205277	standard
3.19092	0.308192	standard
3.19935	0.307559	standard
3.25797	0.311192	standard
3.26352	0.313778	standard
3.27503	0.208526	standard
3.28057	0.205347	standard
3.98977	0.262172	standard
3.99535	0.287247	standard
3.99816	0.287243	standard
4.00374	0.262172	standard
7.14081	1.0	standard
8.02486	1.0	standard
3.17455	0.205922	standard
3.18259	0.207948	standard
3.19072	0.305627	standard
3.19875	0.304779	standard
3.25847	0.308585	standard
3.26371	0.311037	standard
3.27463	0.211105	standard
3.27988	0.208097	standard
3.99007	0.26185	standard
3.99545	0.287804	standard
3.99807	0.287801	standard
4.00344	0.26185	standard
7.14081	1.0	standard
8.02486	1.0	standard
3.17525	0.208224	standard
3.18288	0.210342	standard
3.19062	0.30331	standard
3.19825	0.302304	standard
3.25886	0.305981	standard
3.26391	0.308337	standard
3.27424	0.213305	standard
3.27929	0.210414	standard
3.99046	0.262331	standard
3.99544	0.287507	standard
3.99797	0.287305	standard
4.00305	0.261953	standard
7.14081	1.0	standard
8.02486	1.0	standard
3.17644	0.212251	standard
3.18338	0.214531	standard
3.19042	0.299399	standard
3.19726	0.298143	standard
3.25976	0.301993	standard
3.26431	0.304176	standard
3.27364	0.217501	standard
3.2782	0.214831	standard
3.99096	0.261747	standard
3.99564	0.288477	standard
3.99787	0.288681	standard
4.00245	0.262152	standard
7.14081	1.0	standard
8.02486	1.0	standard
3.17822	0.218554	standard
3.18407	0.221049	standard
3.19002	0.293071	standard
3.19587	0.291421	standard
3.26095	0.295506	standard
3.26481	0.297424	standard
3.27275	0.223788	standard
3.27661	0.221468	standard
3.99185	0.262057	standard
3.99573	0.287332	standard
3.99768	0.287332	standard
4.00156	0.262057	standard
7.14081	1.0	standard
8.02486	1.0	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

L-Histidine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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