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

0.02072

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

Oscar Li

Note 2

Non-hydrogen additional coupling;

Note 3

spin name(s):"9,10,11,12,13,14,15,16,17", coupling of "11.095923" with "P8"

Additional coupling constants

Spin	Coupling constant
24	6.787

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	24	25	26	27	28	29	30	31
24	4.109	-11.075	0	0	4.927	0	0	0
25	0	4.099	0	0	5.845	0	0	0
26	0	0	8.126	0	0	0	0	0
27	0	0	0	8.478	0	0	0	0
28	0	0	0	0	4.385	4.932	0	0
29	0	0	0	0	0	4.51	5.241	0
30	0	0	0	0	0	0	4.748	5.614
31	0	0	0	0	0	0	0	6.085

Spectra

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

PPM	Amplitude	Peak Type
4.06133	0.0160861	standard
4.07512	0.073163	standard
4.09361	0.227634	standard
4.09761	0.377221	standard
4.10041	0.375193	standard
4.10341	0.402828	standard
4.10867	0.509257	standard
4.11592	0.266186	standard
4.12588	0.0567856	standard
4.12834	0.0540679	standard
4.13919	0.0417376	standard
4.3689	0.142359	standard
4.37918	0.343058	standard
4.38977	0.345709	standard
4.40015	0.146794	standard
4.49951	0.273533	standard
4.50972	0.483567	standard
4.51978	0.258292	standard
4.73755	0.282776	standard
4.74836	0.492927	standard
4.75917	0.261928	standard
6.07953	0.521483	standard
6.09072	0.521483	standard
8.12583	1.0	standard
8.47755	1.0	standard
-0.984283	6.125e-06	standard
3.62659	0.00601213	standard
4.06949	0.436798	standard
4.14926	0.645679	standard
4.22545	0.470859	standard
4.32043	0.323123	standard
4.40689	0.338399	standard
4.53851	0.421862	standard
4.62641	0.367008	standard
4.76468	0.289153	standard
4.88735	0.13185	standard
6.02366	0.49233	standard
6.1535	0.414123	standard
8.12584	1.0	standard
8.47754	0.999934	standard
-0.994301	3.125e-06	standard
3.78013	0.00548212	standard
3.87347	0.0160691	standard
4.08787	0.428265	standard
4.13761	0.60609	standard
4.19151	0.304949	standard
4.26763	0.162636	standard
4.33954	0.251596	standard
4.43254	0.350221	standard
4.46992	0.230539	standard
4.51533	0.409934	standard
4.59166	0.198584	standard
4.66804	0.256392	standard
4.75684	0.339916	standard
4.84015	0.162607	standard
6.0417	0.518754	standard
6.13181	0.461801	standard
8.12583	1.0	standard
8.47755	0.99997	standard
-0.840761	1.125e-06	standard
3.85958	0.00527312	standard
3.92871	0.0193111	standard
4.03102	0.202328	standard
4.08856	0.44154	standard
4.13091	0.627765	standard
4.173	0.2991	standard
4.22231	0.0491121	standard
4.25276	0.0513631	standard
4.29242	0.133414	standard
4.35008	0.253408	standard
4.41502	0.250316	standard
4.45622	0.298332	standard
4.51432	0.378491	standard
4.57298	0.191993	standard
4.68666	0.262787	standard
4.7532	0.38374	standard
4.8169	0.185721	standard
6.05172	0.521994	standard
6.12039	0.477384	standard
8.12583	1.0	standard
8.47755	0.999983	standard
-0.875972	1.125e-06	standard
3.88557	0.00512012	standard
3.94825	0.0207041	standard
4.03838	0.213155	standard
4.09035	0.439308	standard
4.12841	0.627618	standard
4.16567	0.297892	standard
4.30174	0.127754	standard
4.35379	0.257078	standard
4.41104	0.248026	standard
4.46027	0.349493	standard
4.51353	0.383322	standard
4.56622	0.196312	standard
4.69295	0.27026	standard
4.7522	0.401399	standard
4.80919	0.196514	standard
6.05521	0.522059	standard
6.11653	0.481669	standard
8.12583	1.0	standard
8.47755	0.999986	standard
-0.91029	1.125e-06	standard
3.9065	0.00500513	standard
3.96383	0.0221771	standard
4.04445	0.222374	standard
4.0926	0.437073	standard
4.12649	0.628782	standard
4.15992	0.300307	standard
4.21888	0.03169	standard
4.30942	0.124783	standard
4.35691	0.263036	standard
4.40853	0.253944	standard
4.46176	0.355124	standard
4.5128	0.392198	standard
4.5607	0.200482	standard
4.69793	0.274378	standard
4.75143	0.41534	standard
4.80316	0.204671	standard
6.05804	0.521729	standard
6.1134	0.485153	standard
8.12583	1.0	standard
8.47755	0.999989	standard
4.00231	0.00581213	standard
4.03367	0.0347888	standard
4.07382	0.249251	standard
4.09053	0.456734	standard
4.1001	0.436589	standard
4.10852	0.422208	standard
4.11658	0.606246	standard
4.13331	0.30117	standard
4.15426	0.0358246	standard
4.18862	0.0174821	standard
4.34584	0.124829	standard
4.37098	0.30308	standard
4.39736	0.307351	standard
4.42327	0.136788	standard
4.48499	0.262156	standard
4.51037	0.441669	standard
4.53522	0.225237	standard
4.72191	0.278085	standard
4.74897	0.467137	standard
4.77572	0.233313	standard
6.07134	0.514144	standard
6.09928	0.50826	standard
8.12583	1.0	standard
8.47755	0.999997	standard
4.03494	0.00837213	standard
4.0569	0.0473707	standard
4.08425	0.241813	standard
4.09503	0.444176	standard
4.10172	0.428089	standard
4.11255	0.578235	standard
4.12377	0.294317	standard
4.13874	0.041564	standard
4.143	0.038016	standard
4.16118	0.0246328	standard
4.35858	0.130845	standard
4.37556	0.322952	standard
4.39319	0.328984	standard
4.41049	0.138114	standard
4.49297	0.265162	standard
4.50991	0.463077	standard
4.52663	0.240089	standard
4.73049	0.280004	standard
4.74859	0.481745	standard
4.76649	0.246512	standard
6.07587	0.517524	standard
6.09453	0.517414	standard
8.12583	1.0	standard
8.47755	0.999999	standard
4.05131	0.0128811	standard
4.06833	0.0611809	standard
4.08977	0.230237	standard
4.09696	0.410684	standard
4.10265	0.415313	standard
4.11036	0.543295	standard
4.11891	0.283532	standard
4.13067	0.0498491	standard
4.13377	0.0467631	standard
4.14737	0.033897	standard
4.36505	0.137595	standard
4.37785	0.336791	standard
4.39104	0.339439	standard
4.40406	0.142902	standard
4.49706	0.270017	standard
4.50977	0.475796	standard
4.52235	0.251003	standard
4.73488	0.281456	standard
4.74844	0.490059	standard
4.76189	0.256029	standard
6.07814	0.519693	standard
6.0922	0.519693	standard
8.12583	1.0	standard
8.47755	0.999999	standard
4.06138	0.01591	standard
4.07516	0.0730271	standard
4.09374	0.228513	standard
4.09759	0.375956	standard
4.10065	0.376395	standard
4.10339	0.402898	standard
4.10866	0.510687	standard
4.11591	0.266134	standard
4.12583	0.0564191	standard
4.12835	0.0536044	standard
4.13914	0.041579	standard
4.3689	0.142193	standard
4.37918	0.342918	standard
4.38977	0.345567	standard
4.40015	0.146628	standard
4.49951	0.273388	standard
4.50972	0.483463	standard
4.51978	0.258149	standard
4.73755	0.28263	standard
4.74836	0.492815	standard
4.75917	0.261786	standard
6.07953	0.521385	standard
6.09072	0.521385	standard
8.12583	1.0	standard
8.47755	1.0	standard
4.06802	0.017998	standard
4.07962	0.083505	standard
4.08947	0.110993	standard
4.09816	0.362567	standard
4.10158	0.370288	standard
4.10383	0.388732	standard
4.10733	0.502263	standard
4.11376	0.239837	standard
4.12263	0.0625714	standard
4.12472	0.0599016	standard
4.13369	0.0481869	standard
4.37147	0.145346	standard
4.38008	0.346025	standard
4.38889	0.350799	standard
4.39758	0.149122	standard
4.50119	0.277022	standard
4.50967	0.490535	standard
4.5181	0.261745	standard
4.73933	0.282177	standard
4.74835	0.499173	standard
4.75734	0.267219	standard
6.08052	0.52249	standard
6.08983	0.52249	standard
8.12583	1.0	standard
8.47755	1.0	standard
4.07273	0.0189551	standard
4.0827	0.0924232	standard
4.09108	0.11615	standard
4.09389	0.139809	standard
4.09847	0.371325	standard
4.10218	0.362196	standard
4.10436	0.369223	standard
4.10671	0.505824	standard
4.11357	0.218181	standard
4.12033	0.0674497	standard
4.12217	0.0647753	standard
4.12981	0.0535206	standard
4.37335	0.14745	standard
4.38069	0.34955	standard
4.3883	0.351312	standard
4.3957	0.150701	standard
4.50238	0.278287	standard
4.50963	0.494447	standard
4.51683	0.265255	standard
4.74057	0.28229	standard
4.7483	0.501684	standard
4.75606	0.269308	standard
6.08111	0.52283	standard
6.08913	0.52283	standard
8.12583	1.0	standard
8.47755	1.0	standard
4.07472	0.0192732	standard
4.08399	0.0965454	standard
4.09172	0.118741	standard
4.09435	0.134293	standard
4.09862	0.3846	standard
4.10245	0.352789	standard
4.10639	0.495837	standard
4.11316	0.214044	standard
4.11945	0.069368	standard
4.12119	0.0668014	standard
4.12829	0.0558805	standard
4.37414	0.14833	standard
4.38098	0.352798	standard
4.38802	0.354778	standard
4.39496	0.151275	standard
4.50287	0.278824	standard
4.50961	0.495972	standard
4.51637	0.266197	standard
4.74112	0.282824	standard
4.7483	0.500349	standard
4.75556	0.270077	standard
6.08141	0.523216	standard
6.08884	0.523216	standard
8.12583	1.0	standard
8.47755	1.0	standard
4.0764	0.0189152	standard
4.08508	0.100082	standard
4.0924	0.122987	standard
4.09466	0.130388	standard
4.09874	0.404036	standard
4.10276	0.34516	standard
4.10607	0.481985	standard
4.10859	0.293558	standard
4.11283	0.2097	standard
4.11863	0.070207	standard
4.12035	0.0674202	standard
4.12692	0.0576248	standard
4.37473	0.147978	standard
4.38116	0.349751	standard
4.38784	0.351553	standard
4.39432	0.151355	standard
4.50327	0.278592	standard
4.50961	0.495583	standard
4.51593	0.267345	standard
4.74151	0.282199	standard
4.7483	0.498431	standard
4.75507	0.270549	standard
6.08161	0.522751	standard
6.08864	0.522751	standard
8.12583	1.0	standard
8.47755	1.0	standard
4.07921	0.019365	standard
4.08686	0.106939	standard
4.09334	0.128082	standard
4.09538	0.123037	standard
4.09923	0.418089	standard
4.10313	0.331606	standard
4.1054	0.482158	standard
4.10865	0.28493	standard
4.11222	0.20411	standard
4.1174	0.0757798	standard
4.11882	0.0735715	standard
4.12476	0.0615242	standard
4.37582	0.149188	standard
4.38155	0.354059	standard
4.38747	0.35684	standard
4.39323	0.155741	standard
4.50396	0.278898	standard
4.50961	0.49535	standard
4.51523	0.269006	standard
4.7423	0.28136	standard
4.7483	0.494942	standard
4.75428	0.273186	standard
6.08201	0.523009	standard
6.08824	0.523011	standard
8.12583	1.0	standard
8.47755	1.0	standard
4.08034	0.019129	standard
4.08756	0.110487	standard
4.09372	0.130514	standard
4.09565	0.119403	standard
4.09946	0.402835	standard
4.10515	0.490548	standard
4.10849	0.287939	standard
4.11194	0.204097	standard
4.1169	0.0769691	standard
4.11825	0.0751152	standard
4.12387	0.0627821	standard
4.37632	0.148436	standard
4.38168	0.356162	standard
4.38735	0.358639	standard
4.39273	0.155789	standard
4.50426	0.279495	standard
4.50961	0.493845	standard
4.51494	0.26946	standard
4.7426	0.281284	standard
4.74824	0.501436	standard
4.75398	0.272955	standard
6.0822	0.523233	standard
6.08804	0.523234	standard
8.12583	1.0	standard
8.47755	1.0	standard
4.08144	0.0185791	standard
4.08825	0.113398	standard
4.09411	0.134202	standard
4.09579	0.118429	standard
4.09949	0.368595	standard
4.10506	0.485636	standard
4.10837	0.280082	standard
4.11177	0.199671	standard
4.11637	0.078222	standard
4.11769	0.0760894	standard
4.12299	0.0641346	standard
4.37671	0.147958	standard
4.38187	0.353869	standard
4.38716	0.356249	standard
4.39234	0.154953	standard
4.50455	0.28001	standard
4.50961	0.492779	standard
4.51464	0.269328	standard
4.7429	0.28059	standard
4.74829	0.506605	standard
4.75368	0.274252	standard
6.0823	0.522439	standard
6.08795	0.522441	standard
8.12583	1.0	standard
8.47755	1.0	standard
4.0832	0.018078	standard
4.08934	0.121551	standard
4.09468	0.138308	standard
4.09628	0.11238	standard
4.09957	0.329022	standard
4.10073	0.289246	standard
4.10465	0.450702	standard
4.10707	0.286764	standard
4.11138	0.200119	standard
4.11557	0.0809527	standard
4.11682	0.0783953	standard
4.12159	0.0674806	standard
4.3774	0.148064	standard
4.38206	0.349792	standard
4.38698	0.354036	standard
4.39165	0.156804	standard
4.50495	0.284655	standard
4.5096	0.509673	standard
4.51425	0.269979	standard
4.74339	0.277979	standard
4.74829	0.505272	standard
4.75319	0.27676	standard
6.0826	0.522647	standard
6.08765	0.522647	standard
8.12583	1.0	standard
8.47755	1.0	standard
4.08595	0.0143873	standard
4.09103	0.129701	standard
4.09555	0.145788	standard
4.09675	0.105982	standard
4.09959	0.297995	standard
4.10193	0.280244	standard
4.10413	0.394042	standard
4.10576	0.274006	standard
4.10692	0.265317	standard
4.11083	0.199789	standard
4.11433	0.0826849	standard
4.1155	0.0797131	standard
4.11943	0.0707832	standard
4.37849	0.145712	standard
4.38243	0.346679	standard
4.38661	0.350643	standard
4.39056	0.153164	standard
4.50564	0.281291	standard
4.5096	0.507782	standard
4.51345	0.26846	standard
4.74408	0.276107	standard
4.74829	0.503787	standard
4.7524	0.27687	standard
6.083	0.520898	standard
6.08725	0.520898	standard
8.12583	1.0	standard
8.47755	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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