4-Acetamidobutyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00866
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
	Note 1	qm

Sample description:

Compound	Type	Concentration
4-Acetamidobutyric acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	18	19	14	15	16	17
11	1.97	-14.9	-14.9	0	0	0	0	0	0
12	0	1.97	-14.9	0	0	0	0	0	0
13	0	0	1.97	0	0	0	0	0	0
18	0	0	0	3.157	-12.4	6.502	2.642	0	0
19	0	0	0	0	3.157	11.99	6.508	0	0
14	0	0	0	0	0	1.736	-12.4	8.772	2.096
15	0	0	0	0	0	0	1.736	11.718	8.038
16	0	0	0	0	0	0	0	2.191	-12.4
17	0	0	0	0	0	0	0	0	2.191

Spectra

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

PPM	Amplitude	Peak Type
1.69609	0.00714806	standard
1.70701	0.0470572	standard
1.72149	0.113425	standard
1.73614	0.144462	standard
1.75038	0.122239	standard
1.76508	0.053564	standard
1.77624	0.00839528	standard
1.97053	1.0	standard
2.15072	0.00613562	standard
2.17621	0.157854	standard
2.19185	0.232598	standard
2.20594	0.113793	standard
2.20755	0.111489	standard
2.23288	0.00467401	standard
3.11773	0.0048491	standard
3.14324	0.150424	standard
3.15707	0.250214	standard
3.17071	0.14172	standard
3.19646	0.00487604	standard
1.29651	0.0116171	standard
1.3823	0.0187661	standard
1.45099	0.030316	standard
1.52751	0.0413301	standard
1.5893	0.0605622	standard
1.68561	0.0722171	standard
1.73283	0.0946331	standard
1.83767	0.143155	standard
1.97025	1.0	standard
2.05832	0.291897	standard
2.20634	0.14432	standard
2.34788	0.0596221	standard
2.46393	0.0295571	standard
2.61003	0.00714513	standard
2.6987	0.00844513	standard
2.76913	0.00874413	standard
2.81197	0.00918913	standard
3.0037	0.137174	standard
3.15486	0.173198	standard
3.3144	0.082161	standard
1.45649	0.0171391	standard
1.49736	0.0226993	standard
1.5962	0.057932	standard
1.63999	0.0571731	standard
1.70059	0.0953781	standard
1.73848	0.104856	standard
1.83102	0.153502	standard
1.97046	1.0	standard
2.09378	0.240351	standard
2.20823	0.173555	standard
2.30143	0.069797	standard
2.36326	0.0447753	standard
2.8455	0.00619912	standard
3.05237	0.166411	standard
3.15994	0.214519	standard
3.26491	0.101915	standard
3.4918	0.00376613	standard
1.53297	0.0206461	standard
1.55578	0.0252633	standard
1.63156	0.0704821	standard
1.65536	0.0556751	standard
1.71351	0.116379	standard
1.73769	0.105201	standard
1.81168	0.147973	standard
1.89091	0.0945981	standard
1.97048	1.00001	standard
2.11148	0.223426	standard
2.20249	0.191092	standard
2.27665	0.0730704	standard
2.3146	0.056295	standard
2.46324	0.00333313	standard
2.91919	0.00587413	standard
3.0759	0.168387	standard
3.1588	0.22445	standard
3.23929	0.110262	standard
3.40729	0.00406512	standard
1.55796	0.0225053	standard
1.57547	0.026597	standard
1.64346	0.0771185	standard
1.71841	0.125274	standard
1.80542	0.143522	standard
1.87903	0.0809291	standard
1.97053	1.0	standard
2.06599	0.0343671	standard
2.11893	0.228502	standard
2.2008	0.200307	standard
2.26785	0.0760918	standard
2.29894	0.061511	standard
2.43279	0.00363913	standard
2.94607	0.00602513	standard
3.08475	0.172995	standard
3.15923	0.236549	standard
3.23058	0.114714	standard
3.37902	0.00416013	standard
1.5777	0.0241311	standard
1.59129	0.0276494	standard
1.65328	0.0819056	standard
1.72215	0.130506	standard
1.79975	0.139843	standard
1.8656	0.07257	standard
1.97053	1.0	standard
2.05856	0.0255441	standard
2.1247	0.226623	standard
2.19973	0.207164	standard
2.26071	0.0785339	standard
2.28667	0.0656316	standard
2.40779	0.00368113	standard
2.96601	0.00596812	standard
3.09145	0.174884	standard
3.15914	0.240519	standard
3.22353	0.117652	standard
3.35671	0.00420313	standard
1.63558	0.006278	standard
1.6619	0.0370857	standard
1.69725	0.104025	standard
1.73371	0.141466	standard
1.76995	0.127237	standard
1.80592	0.0579417	standard
1.834	0.0114903	standard
1.97053	1.0	standard
2.09268	0.0092055	standard
2.15515	0.18887	standard
2.19407	0.230944	standard
2.22707	0.0943392	standard
2.23513	0.0888863	standard
2.29715	0.004309	standard
3.05971	0.00533504	standard
3.12313	0.161029	standard
3.15772	0.249363	standard
3.1911	0.131587	standard
3.25613	0.00451113	standard
1.66915	0.00665612	standard
1.68705	0.042637	standard
1.7109	0.10994	standard
1.73544	0.143452	standard
1.75922	0.124964	standard
1.78363	0.0557867	standard
1.80228	0.00949513	standard
1.97053	1.0	standard
2.12457	0.00709902	standard
2.16664	0.171804	standard
2.19268	0.232791	standard
2.21538	0.103784	standard
2.21947	0.0998468	standard
2.26117	0.00444113	standard
3.09181	0.00508308	standard
3.13422	0.154781	standard
3.15732	0.250084	standard
3.17987	0.138547	standard
3.22292	0.00467623	standard
1.68593	0.00703622	standard
1.69954	0.0454104	standard
1.71756	0.112006	standard
1.73592	0.144807	standard
1.75377	0.123596	standard
1.77204	0.0548483	standard
1.78611	0.00873633	standard
1.97053	1.0	standard
2.14084	0.00644709	standard
2.17261	0.162263	standard
2.19211	0.23339	standard
2.20956	0.110175	standard
2.21189	0.107431	standard
2.24342	0.00459345	standard
3.10798	0.00494806	standard
3.13985	0.152063	standard
3.15713	0.25032	standard
3.17414	0.140328	standard
3.20635	0.00478656	standard
1.6961	0.00714308	standard
1.70701	0.0470411	standard
1.72147	0.114088	standard
1.73615	0.144964	standard
1.75035	0.121776	standard
1.76508	0.0535549	standard
1.7762	0.00840417	standard
1.97053	1.0	standard
2.15075	0.00613301	standard
2.17625	0.156	standard
2.19185	0.232576	standard
2.20594	0.113779	standard
2.20755	0.111473	standard
2.23286	0.00467417	standard
3.11773	0.00484709	standard
3.14326	0.149849	standard
3.15707	0.250187	standard
3.17071	0.141701	standard
3.19646	0.00487404	standard
1.70277	0.00718804	standard
1.71196	0.0478266	standard
1.72402	0.115687	standard
1.73621	0.14495	standard
1.7481	0.121041	standard
1.76039	0.0535463	standard
1.76963	0.00824953	standard
1.97053	1.0	standard
2.15743	0.00592667	standard
2.17869	0.154053	standard
2.19169	0.233147	standard
2.20355	0.117137	standard
2.20459	0.115354	standard
2.22586	0.00480262	standard
3.12425	0.00485506	standard
3.14549	0.150032	standard
3.15704	0.25104	standard
3.16839	0.14197	standard
3.18984	0.00487411	standard
1.70766	0.00721328	standard
1.71551	0.0486266	standard
1.72584	0.116042	standard
1.73629	0.144019	standard
1.7465	0.120435	standard
1.75698	0.053275	standard
1.76495	0.0081586	standard
1.97053	1.0	standard
2.16221	0.00582064	standard
2.18043	0.149991	standard
2.19159	0.233239	standard
2.20184	0.118912	standard
2.22081	0.0048668	standard
3.1289	0.00485452	standard
3.14713	0.147205	standard
3.15699	0.249006	standard
3.1668	0.143531	standard
3.18509	0.00487961	standard
1.70958	0.0073521	standard
1.7169	0.0487054	standard
1.72656	0.116767	standard
1.7363	0.143983	standard
1.74584	0.120983	standard
1.75564	0.0532822	standard
1.76305	0.00805061	standard
1.97053	1.0	standard
2.16409	0.00581975	standard
2.18117	0.15001	standard
2.19151	0.234295	standard
2.20113	0.120599	standard
2.21883	0.00488852	standard
3.13078	0.00485787	standard
3.14777	0.147831	standard
3.15698	0.252161	standard
3.16607	0.142325	standard
3.18321	0.00487114	standard
1.71126	0.00738301	standard
1.71813	0.0493518	standard
1.72718	0.117556	standard
1.73636	0.145178	standard
1.74527	0.120741	standard
1.75446	0.0527773	standard
1.76139	0.00798477	standard
1.97053	1.0	standard
2.16578	0.0057245	standard
2.18176	0.146301	standard
2.1915	0.232726	standard
2.20056	0.122827	standard
2.21713	0.00497389	standard
3.13237	0.00484646	standard
3.14833	0.147008	standard
3.15698	0.249727	standard
3.16552	0.145163	standard
3.18162	0.00485456	standard
1.71406	0.00736123	standard
1.72021	0.0498147	standard
1.72825	0.116627	standard
1.73634	0.143443	standard
1.74432	0.121087	standard
1.75248	0.0524715	standard
1.75866	0.00797303	standard
1.97053	1.0	standard
2.16855	0.00561202	standard
2.18281	0.144197	standard
2.19145	0.232945	standard
2.19955	0.125178	standard
2.21418	0.00496062	standard
3.13513	0.00485508	standard
3.14934	0.148827	standard
3.15695	0.251082	standard
3.16458	0.144094	standard
3.17885	0.0048652	standard
1.71525	0.00745097	standard
1.72101	0.0499063	standard
1.72867	0.117566	standard
1.73633	0.143603	standard
1.74392	0.120055	standard
1.75164	0.0523274	standard
1.75748	0.00789705	standard
1.97053	1.0	standard
2.16973	0.00562104	standard
2.18325	0.14562	standard
2.19141	0.232904	standard
2.19917	0.126945	standard
2.21299	0.00501621	standard
3.13622	0.0048468	standard
3.14968	0.151046	standard
3.15695	0.248328	standard
3.16416	0.144036	standard
3.17767	0.0048691	standard
1.71629	0.00743119	standard
1.7218	0.0498857	standard
1.72907	0.117967	standard
1.73637	0.1452	standard
1.74354	0.119094	standard
1.75089	0.0519716	standard
1.75639	0.00783701	standard
1.97053	1.0	standard
2.17082	0.00555124	standard
2.18365	0.143093	standard
2.19138	0.233251	standard
2.19869	0.124613	standard
2.21191	0.00507421	standard
3.13731	0.00485472	standard
3.15008	0.149127	standard
3.15696	0.249014	standard
3.16384	0.144091	standard
3.17668	0.00486284	standard
1.71816	0.00757732	standard
1.72314	0.0502682	standard
1.72979	0.117029	standard
1.73638	0.145745	standard
1.74286	0.118971	standard
1.74956	0.0519873	standard
1.75461	0.00770349	standard
1.97053	1.0	standard
2.17271	0.00541065	standard
2.18435	0.138038	standard
2.19134	0.232167	standard
2.19797	0.12457	standard
2.21002	0.00515318	standard
3.13909	0.00486188	standard
3.15069	0.145238	standard
3.15694	0.249924	standard
3.16321	0.144976	standard
3.1748	0.00488187	standard
1.721	0.00759653	standard
1.72522	0.0506216	standard
1.73081	0.118041	standard
1.7364	0.143537	standard
1.74192	0.119353	standard
1.74758	0.0517714	standard
1.7518	0.00773632	standard
1.97053	1.0	standard
2.17548	0.00535824	standard
2.1854	0.134816	standard
2.1913	0.232778	standard
2.19696	0.12707	standard
2.20706	0.00527914	standard
3.14176	0.00482853	standard
3.15166	0.150179	standard
3.15694	0.249768	standard
3.16216	0.14383	standard
3.17203	0.00487278	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

4-Acetamidobutyric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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