AMP

Simulation outputs:

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Parameter

Value

Field strength

499.84(MHz)

RMSD of the fit

0.01282

Temperature

298 K

7.4

InChI

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Note 1

26?27

Note 2

Non-hydrogen additional coupling;

Note 3

spin name(s):"25", coupling of "3.113000" with "23"

Note 4

spin name(s):"24", coupling of "4.555000" with "23"

Additional coupling constants

Spin	Coupling constant
25	3.113
24	4.555

Sample description:

Compound	Type	Concentration
AMP	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	26	27	31	30	29	28	24	25
26	8.112	0	0	0	0	0	0	0
27	0	8.559	0	0	0	0	0	0
31	0	0	6.093	5.949	0	0	0	0
30	0	0	0	4.793	5.387	0	0	0
29	0	0	0	0	4.525	3.532	0	0
28	0	0	0	0	0	4.384	2.572	5.262
24	0	0	0	0	0	0	4.048	-11.807
25	0	0	0	0	0	0	0	4.03

Spectra

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

PPM	Amplitude	Peak Type
3.99943	0.00336438	standard
4.00427	0.0410297	standard
4.01015	0.0413588	standard
4.01386	0.0354292	standard
4.01973	0.043019	standard
4.02758	0.178064	standard
4.03463	0.392303	standard
4.04324	0.392894	standard
4.049	0.198478	standard
4.05763	0.0515191	standard
4.06372	0.0332106	standard
4.06711	0.0402319	standard
4.07322	0.0319606	standard
4.37305	0.133677	standard
4.37986	0.256297	standard
4.38228	0.196606	standard
4.38645	0.202518	standard
4.38908	0.251649	standard
4.39575	0.141632	standard
4.51646	0.257442	standard
4.52355	0.265945	standard
4.52711	0.301471	standard
4.53418	0.251793	standard
4.78167	0.262507	standard
4.79306	0.434005	standard
4.80436	0.244944	standard
6.08756	0.506975	standard
6.09945	0.50697	standard
8.11205	1.0	standard
8.55858	1.0	standard
-0.979522	3.125e-06	standard
3.56827	0.00324813	standard
3.59822	0.00354512	standard
3.70763	0.00996313	standard
3.94058	0.266818	standard
4.03156	0.578911	standard
4.12076	0.419125	standard
4.24656	0.117436	standard
4.3401	0.247794	standard
4.42132	0.332821	standard
4.54589	0.354944	standard
4.62964	0.228761	standard
4.66718	0.250926	standard
4.73678	0.0855441	standard
4.80982	0.283867	standard
4.94014	0.126675	standard
5.85501	0.0103781	standard
6.02764	0.48734	standard
6.16763	0.396457	standard
6.33973	0.00852213	standard
8.11205	1.0	standard
8.55858	0.999959	standard
-0.855837	1.125e-06	standard
3.73054	0.00361613	standard
3.78222	0.00985913	standard
3.82854	0.0120762	standard
3.97313	0.31973	standard
4.03515	0.669542	standard
4.09522	0.423737	standard
4.20029	0.0249581	standard
4.24497	0.041821	standard
4.29503	0.106773	standard
4.35118	0.238982	standard
4.41397	0.244573	standard
4.45848	0.293626	standard
4.53945	0.344544	standard
4.59483	0.21318	standard
4.70737	0.248737	standard
4.8018	0.334653	standard
4.8897	0.16407	standard
6.0472	0.511479	standard
6.14351	0.447435	standard
8.11205	1.0	standard
8.55858	0.999981	standard
-0.949965	1.125e-06	standard
3.8085	0.00304312	standard
3.84517	0.012241	standard
3.88011	0.0133524	standard
3.98956	0.356152	standard
4.03701	0.720134	standard
4.08331	0.433472	standard
4.13155	0.0420651	standard
4.15501	0.013922	standard
4.19357	0.0264231	standard
4.31599	0.111059	standard
4.35899	0.255267	standard
4.4079	0.252872	standard
4.45457	0.186591	standard
4.47048	0.256601	standard
4.51659	0.135517	standard
4.53614	0.333229	standard
4.57894	0.215129	standard
4.72691	0.265125	standard
4.79823	0.372309	standard
4.8654	0.191223	standard
6.05797	0.514866	standard
6.13112	0.464192	standard
8.11205	1.0	standard
8.55858	0.999989	standard
3.8334	0.00338212	standard
3.86626	0.013606	standard
3.89751	0.014449	standard
3.995	0.361283	standard
4.0374	0.722358	standard
4.07879	0.430945	standard
4.12113	0.0411852	standard
4.14375	0.0136421	standard
4.17674	0.0228951	standard
4.23237	0.00961	standard
4.25315	0.0101461	standard
4.32314	0.112671	standard
4.36174	0.261514	standard
4.4058	0.258828	standard
4.44564	0.155534	standard
4.47665	0.242617	standard
4.51627	0.148581	standard
4.53497	0.3301	standard
4.5733	0.219043	standard
4.73361	0.266621	standard
4.79719	0.381616	standard
4.85733	0.198439	standard
6.0617	0.51552	standard
6.12697	0.46984	standard
8.11205	1.0	standard
8.55858	0.999991	standard
3.85353	0.00367713	standard
3.88326	0.0148191	standard
3.91148	0.0154681	standard
3.95698	0.0231921	standard
3.99938	0.363045	standard
4.03767	0.720752	standard
4.07504	0.428229	standard
4.1134	0.0409144	standard
4.13363	0.0129491	standard
4.16314	0.022666	standard
4.2475	0.00864713	standard
4.32899	0.11436	standard
4.36402	0.266136	standard
4.404	0.261645	standard
4.43983	0.147385	standard
4.48126	0.240262	standard
4.51675	0.160383	standard
4.53402	0.326107	standard
4.5687	0.222103	standard
4.73909	0.266214	standard
4.79631	0.38852	standard
4.85089	0.20335	standard
6.06475	0.515384	standard
6.12362	0.473984	standard
8.11205	1.0	standard
8.55858	0.999993	standard
3.94458	0.00477512	standard
3.95968	0.0236317	standard
3.97396	0.0230327	standard
3.98255	0.0163345	standard
3.9965	0.028572	standard
4.01926	0.326215	standard
4.03855	0.639329	standard
4.05729	0.395291	standard
4.07812	0.0423283	standard
4.09404	0.0137613	standard
4.10255	0.0234263	standard
4.11948	0.0134474	standard
4.3563	0.125543	standard
4.37386	0.284882	standard
4.39498	0.27987	standard
4.41263	0.139376	standard
4.50305	0.24861	standard
4.52083	0.22303	standard
4.52976	0.312308	standard
4.5474	0.239765	standard
4.7652	0.267821	standard
4.79376	0.414971	standard
4.82166	0.227382	standard
6.07883	0.507742	standard
6.10848	0.496902	standard
8.11205	1.0	standard
8.55858	0.999998	standard
3.97513	0.00454613	standard
3.98476	0.0302292	standard
3.99438	0.0295021	standard
4.00019	0.0228612	standard
4.00975	0.0336031	standard
4.02387	0.229009	standard
4.02784	0.246805	standard
4.03889	0.516037	standard
4.05136	0.343617	standard
4.06652	0.0451807	standard
4.07722	0.0200365	standard
4.08258	0.0286692	standard
4.09345	0.0199326	standard
4.36559	0.130219	standard
4.37713	0.279805	standard
4.39177	0.273299	standard
4.40327	0.139544	standard
4.51048	0.25288	standard
4.52233	0.246167	standard
4.52829	0.307267	standard
4.54011	0.247082	standard
4.77429	0.267997	standard
4.79327	0.424422	standard
4.81201	0.23652	standard
6.08369	0.507888	standard
6.10347	0.507666	standard
8.11205	1.0	standard
8.55858	0.999999	standard
3.99041	0.00355313	standard
3.99705	0.0353831	standard
4.00434	0.035099	standard
4.00884	0.0292679	standard
4.01612	0.0383123	standard
4.0262	0.194099	standard
4.03435	0.346196	standard
4.03614	0.352584	standard
4.03947	0.367783	standard
4.04091	0.365612	standard
4.04571	0.28237	standard
4.06087	0.0476385	standard
4.06869	0.0258331	standard
4.07279	0.0339304	standard
4.08068	0.0252652	standard
4.37029	0.13214	standard
4.37881	0.270545	standard
4.38742	0.211437	standard
4.39011	0.266897	standard
4.39857	0.141958	standard
4.51418	0.254944	standard
4.52308	0.256785	standard
4.5276	0.303622	standard
4.53646	0.250409	standard
4.7789	0.265117	standard
4.79315	0.4301	standard
4.8072	0.24098	standard
6.08607	0.507237	standard
6.10094	0.507237	standard
8.11205	1.0	standard
8.55858	1.0	standard
3.99943	0.00336438	standard
4.00427	0.0410368	standard
4.01015	0.0413714	standard
4.01386	0.03544	standard
4.01973	0.0430162	standard
4.02758	0.178045	standard
4.03463	0.392166	standard
4.04324	0.392903	standard
4.049	0.198451	standard
4.05763	0.0515516	standard
4.06363	0.0334438	standard
4.0671	0.0404479	standard
4.07312	0.0320409	standard
4.37305	0.133671	standard
4.37986	0.256268	standard
4.38228	0.196573	standard
4.38645	0.202505	standard
4.38908	0.251687	standard
4.3957	0.141985	standard
4.51646	0.257435	standard
4.52355	0.265927	standard
4.52711	0.301445	standard
4.53418	0.251788	standard
4.78167	0.262504	standard
4.79306	0.433992	standard
4.80432	0.244829	standard
6.08756	0.506971	standard
6.09945	0.506965	standard
8.11205	1.0	standard
8.55858	1.0	standard
4.00541	0.00387325	standard
4.00901	0.046758	standard
4.01395	0.0476996	standard
4.01708	0.042519	standard
4.02202	0.0488905	standard
4.02843	0.169442	standard
4.0361	0.376094	standard
4.04202	0.403311	standard
4.04828	0.184424	standard
4.05547	0.05609	standard
4.06044	0.0405653	standard
4.06332	0.0466269	standard
4.06831	0.0386657	standard
4.37493	0.135126	standard
4.38056	0.251454	standard
4.38293	0.194828	standard
4.38591	0.200322	standard
4.38836	0.247083	standard
4.39382	0.142284	standard
4.51794	0.257886	standard
4.52384	0.271351	standard
4.52682	0.300357	standard
4.53271	0.25482	standard
4.78356	0.262074	standard
4.79301	0.425259	standard
4.80239	0.247189	standard
6.08855	0.506964	standard
6.09846	0.506967	standard
8.11205	1.0	standard
8.55858	1.0	standard
4.00947	0.00446668	standard
4.01223	0.0519015	standard
4.01649	0.0535163	standard
4.0193	0.0490464	standard
4.02355	0.0544143	standard
4.02896	0.163889	standard
4.03611	0.260899	standard
4.03707	0.254399	standard
4.04142	0.332431	standard
4.0478	0.176194	standard
4.05406	0.0608486	standard
4.05821	0.0480318	standard
4.06076	0.0531896	standard
4.06491	0.0454843	standard
4.37632	0.136353	standard
4.38108	0.240511	standard
4.38329	0.191974	standard
4.38556	0.198442	standard
4.38785	0.235819	standard
4.39253	0.142473	standard
4.51893	0.258654	standard
4.52402	0.273448	standard
4.52662	0.298911	standard
4.53171	0.256169	standard
4.78484	0.261573	standard
4.793	0.434477	standard
4.80105	0.248073	standard
6.08924	0.506918	standard
6.09777	0.506919	standard
8.11205	1.0	standard
8.55858	1.0	standard
4.01115	0.00488789	standard
4.01356	0.0551607	standard
4.01754	0.0571047	standard
4.02022	0.0522384	standard
4.0242	0.0572617	standard
4.02917	0.162067	standard
4.03373	0.204501	standard
4.03564	0.224623	standard
4.03804	0.226225	standard
4.04007	0.251862	standard
4.04161	0.265374	standard
4.04761	0.17391	standard
4.0535	0.0629885	standard
4.05735	0.0513928	standard
4.05973	0.0560193	standard
4.06359	0.0485961	standard
4.37686	0.137856	standard
4.38129	0.236542	standard
4.38341	0.19372	standard
4.38545	0.200942	standard
4.38762	0.242687	standard
4.39194	0.145196	standard
4.51943	0.259442	standard
4.52412	0.275433	standard
4.52653	0.299132	standard
4.53131	0.256547	standard
4.78544	0.261535	standard
4.793	0.42669	standard
4.80051	0.249301	standard
6.08954	0.506963	standard
6.09747	0.506964	standard
8.11205	1.0	standard
8.55858	1.0	standard
4.0127	0.00542028	standard
4.01468	0.0579282	standard
4.01841	0.0601838	standard
4.02093	0.0556436	standard
4.02467	0.0602304	standard
4.02931	0.161069	standard
4.03349	0.195482	standard
4.03546	0.208661	standard
4.03938	0.276988	standard
4.04211	0.231519	standard
4.04376	0.214414	standard
4.04753	0.171475	standard
4.053	0.0650898	standard
4.05666	0.0544458	standard
4.05884	0.0585535	standard
4.0625	0.0513865	standard
4.37731	0.137241	standard
4.38152	0.231873	standard
4.38352	0.194906	standard
4.38533	0.201695	standard
4.38741	0.238545	standard
4.39144	0.145324	standard
4.51972	0.259372	standard
4.52422	0.277419	standard
4.52643	0.299909	standard
4.53091	0.257086	standard
4.78584	0.261323	standard
4.79294	0.435285	standard
4.80001	0.249777	standard
6.08974	0.506963	standard
6.09717	0.506963	standard
8.11205	1.0	standard
8.55858	1.0	standard
4.01657	0.0623056	standard
4.0199	0.0651112	standard
4.02212	0.0612818	standard
4.02546	0.0652282	standard
4.02954	0.159896	standard
4.03322	0.18996	standard
4.03499	0.195743	standard
4.03908	0.289995	standard
4.04257	0.209701	standard
4.04405	0.203899	standard
4.04734	0.167617	standard
4.05224	0.0691318	standard
4.0554	0.0603386	standard
4.05742	0.0638025	standard
4.06059	0.0567458	standard
4.3781	0.137956	standard
4.38184	0.232786	standard
4.38363	0.199694	standard
4.3851	0.201573	standard
4.38709	0.22945	standard
4.39075	0.144801	standard
4.52042	0.261169	standard
4.52431	0.279417	standard
4.52633	0.298396	standard
4.53032	0.25729	standard
4.78663	0.260978	standard
4.79298	0.43995	standard
4.79922	0.252025	standard
6.09023	0.507101	standard
6.09678	0.507102	standard
8.11205	1.0	standard
8.55858	1.0	standard
4.01735	0.0643293	standard
4.02051	0.0673952	standard
4.0226	0.0638721	standard
4.02577	0.067399	standard
4.02964	0.158536	standard
4.0331	0.184236	standard
4.03491	0.189174	standard
4.03858	0.206877	standard
4.03951	0.223882	standard
4.04265	0.200921	standard
4.04428	0.196047	standard
4.04722	0.166786	standard
4.05198	0.0708458	standard
4.05495	0.0629899	standard
4.05688	0.0661896	standard
4.05985	0.0592066	standard
4.3785	0.13913	standard
4.38195	0.227275	standard
4.38375	0.197908	standard
4.38511	0.202676	standard
4.38698	0.236421	standard
4.39036	0.145242	standard
4.52062	0.262046	standard
4.52441	0.282381	standard
4.52623	0.2989	standard
4.53002	0.257064	standard
4.78703	0.25983	standard
4.79298	0.433628	standard
4.79892	0.252884	standard
6.09033	0.50699	standard
6.09658	0.50699	standard
8.11205	1.0	standard
8.55858	1.0	standard
4.01802	0.0662323	standard
4.02103	0.0695165	standard
4.02308	0.0662708	standard
4.02609	0.0696583	standard
4.02972	0.15757	standard
4.03301	0.183034	standard
4.0347	0.187016	standard
4.03803	0.180543	standard
4.03997	0.184807	standard
4.04287	0.198258	standard
4.04437	0.194757	standard
4.0472	0.165066	standard
4.05171	0.0728407	standard
4.05448	0.065617	standard
4.05636	0.0685568	standard
4.05913	0.0616635	standard
4.37879	0.139199	standard
4.38203	0.233292	standard
4.38382	0.19995	standard
4.38498	0.20339	standard
4.38688	0.231383	standard
4.39006	0.145413	standard
4.52091	0.264648	standard
4.52441	0.282646	standard
4.52624	0.294584	standard
4.52982	0.255641	standard
4.78732	0.258103	standard
4.79295	0.437511	standard
4.79862	0.255482	standard
6.09053	0.506955	standard
6.09648	0.506955	standard
8.11205	1.0	standard
8.55858	1.0	standard
4.01924	0.0699117	standard
4.02198	0.0737283	standard
4.0238	0.0709902	standard
4.02655	0.073586	standard
4.02987	0.155827	standard
4.03285	0.180841	standard
4.03436	0.183737	standard
4.03735	0.165249	standard
4.04061	0.166264	standard
4.04315	0.191476	standard
4.04459	0.188979	standard
4.04711	0.163008	standard
4.05123	0.0764164	standard
4.05371	0.0704344	standard
4.05545	0.0729036	standard
4.05792	0.0661152	standard
4.37929	0.13981	standard
4.38228	0.226474	standard
4.38387	0.202085	standard
4.38488	0.203357	standard
4.38664	0.223049	standard
4.38956	0.145423	standard
4.52131	0.26811	standard
4.5245	0.28803	standard
4.52614	0.296862	standard
4.52943	0.25681	standard
4.78782	0.258848	standard
4.79292	0.442941	standard
4.79813	0.258555	standard
6.09083	0.507101	standard
6.09618	0.507101	standard
8.11205	1.0	standard
8.55858	1.0	standard
4.02094	0.076196	standard
4.02327	0.0806229	standard
4.0249	0.0786795	standard
4.02723	0.0806548	standard
4.03	0.153181	standard
4.03249	0.17198	standard
4.03392	0.174113	standard
4.03642	0.156189	standard
4.04152	0.15741	standard
4.04364	0.184214	standard
4.0449	0.182631	standard
4.04701	0.159515	standard
4.05057	0.0824692	standard
4.05265	0.0787382	standard
4.05413	0.0804974	standard
4.05621	0.0736207	standard
4.38008	0.142891	standard
4.38257	0.222846	standard
4.38411	0.209702	standard
4.38474	0.209669	standard
4.38628	0.22234	standard
4.38877	0.144111	standard
4.5219	0.264358	standard
4.52459	0.290454	standard
4.52604	0.290971	standard
4.52874	0.263136	standard
4.78861	0.258886	standard
4.79292	0.421715	standard
4.79734	0.258536	standard
6.09122	0.507012	standard
6.09579	0.507002	standard
8.11205	1.0	standard
8.55858	1.0	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

AMP

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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