N-acetyl-L-lysine

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01754
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
	Note 1	COSY for connectivieite
	Note 2	higher field

Sample description:

Compound	Type	Concentration
Nalpha-Acetyl-L-lysine	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

	14	15	16	25	21	22	17	18	19	20	23	24
14	2.022	-14.9	-14.9	0	0	0	0	0	0	0	0	0
15	0	2.022	-14.9	0	0	0	0	0	0	0	0	0
16	0	0	2.022	0	0	0	0	0	0	0	0	0
25	0	0	0	4.135	4.982	7.763	0	0	0	0	0	0
21	0	0	0	0	1.81	-12.616	8.79	8.79	0	0	0	0
22	0	0	0	0	0	1.697	8.79	8.79	0	0	0	0
17	0	0	0	0	0	0	1.413	-12.4	7.089	7.089	0	0
18	0	0	0	0	0	0	0	1.413	7.089	7.089	0	0
19	0	0	0	0	0	0	0	0	1.665	-10.78	7.65	7.65
20	0	0	0	0	0	0	0	0	0	1.688	7.65	7.65
23	0	0	0	0	0	0	0	0	0	0	2.988	-14.49
24	0	0	0	0	0	0	0	0	0	0	0	2.989

Spectra

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

PPM	Amplitude	Peak Type
1.38041	0.0325539	standard
1.395	0.0965474	standard
1.39741	0.0993172	standard
1.41199	0.187833	standard
1.42647	0.122229	standard
1.42904	0.118237	standard
1.44359	0.0487315	standard
1.62133	0.0057426	standard
1.63629	0.017296	standard
1.64287	0.0266322	standard
1.6526	0.0490246	standard
1.65783	0.0922585	standard
1.66768	0.106548	standard
1.6723	0.132412	standard
1.68263	0.145905	standard
1.691	0.0767365	standard
1.69762	0.108141	standard
1.70061	0.110371	standard
1.70912	0.0373584	standard
1.71181	0.0388139	standard
1.71731	0.0767662	standard
1.73404	0.0286109	standard
1.77617	0.0301777	standard
1.78624	0.0341122	standard
1.79379	0.0554023	standard
1.80361	0.0631718	standard
1.81135	0.0495115	standard
1.8194	0.0477541	standard
1.82894	0.0366209	standard
1.83652	0.019348	standard
1.84659	0.0167939	standard
2.0225	1.0	standard
2.97344	0.172023	standard
2.98872	0.337282	standard
3.00399	0.172019	standard
4.12245	0.0882671	standard
4.13252	0.0975357	standard
4.13777	0.0979641	standard
4.14785	0.087968	standard
0.90353	0.00520712	standard
1.06015	0.0125101	standard
1.25227	0.0378071	standard
1.56694	0.414114	standard
1.6749	0.339603	standard
1.83563	0.241426	standard
2.02249	1.0	standard
2.52612	0.00694412	standard
2.82011	0.12797	standard
2.99025	0.227497	standard
3.1741	0.0713001	standard
3.99001	0.0633721	standard
4.1314	0.10084	standard
4.2961	0.0442951	standard
1.08137	0.00697712	standard
1.1626	0.0151711	standard
1.24845	0.029392	standard
1.30692	0.0454481	standard
1.53359	0.275822	standard
1.58335	0.249701	standard
1.68552	0.289301	standard
1.80226	0.226064	standard
2.02248	1.0	standard
2.87181	0.139137	standard
2.99049	0.244921	standard
3.11172	0.0895611	standard
4.03693	0.0708074	standard
4.13453	0.102101	standard
4.23946	0.0531423	standard
1.17099	0.008868	standard
1.22172	0.0155651	standard
1.31426	0.0450671	standard
1.40353	0.0957973	standard
1.4966	0.164683	standard
1.52716	0.175518	standard
1.57839	0.14675	standard
1.61078	0.166541	standard
1.62442	0.165428	standard
1.68834	0.244739	standard
1.7361	0.132272	standard
1.77581	0.185297	standard
1.85567	0.066018	standard
1.88389	0.0644532	standard
2.0225	1.0	standard
2.90003	0.150002	standard
2.99052	0.262407	standard
3.0819	0.103982	standard
4.06047	0.0762001	standard
4.13049	0.103001	standard
4.21179	0.0616094	standard
1.20059	0.00971513	standard
1.2425	0.0158	standard
1.3213	0.0474571	standard
1.40368	0.101883	standard
1.48301	0.13734	standard
1.53426	0.157378	standard
1.62055	0.153601	standard
1.69097	0.228509	standard
1.76301	0.174651	standard
1.83727	0.0672343	standard
1.86737	0.061464	standard
1.92217	0.0369151	standard
2.0225	1.0	standard
2.90945	0.15563	standard
2.9903	0.272834	standard
3.07179	0.112456	standard
4.06838	0.0782654	standard
4.1298	0.102791	standard
4.14276	0.0988942	standard
4.20314	0.0669281	standard
1.22395	0.010602	standard
1.25891	0.0159591	standard
1.32899	0.050277	standard
1.40277	0.10835	standard
1.47598	0.124901	standard
1.53994	0.132685	standard
1.62551	0.148857	standard
1.68049	0.223126	standard
1.69328	0.21793	standard
1.75143	0.185168	standard
1.79975	0.0992071	standard
1.85403	0.0619344	standard
1.90442	0.0341791	standard
2.0225	1.0	standard
2.91683	0.160136	standard
2.99021	0.281166	standard
3.06389	0.121341	standard
4.07467	0.079728	standard
4.12923	0.102398	standard
4.14348	0.0980961	standard
4.19652	0.0715156	standard
1.32502	0.018037	standard
1.33406	0.0204221	standard
1.36904	0.0818903	standard
1.40833	0.151352	standard
1.44395	0.132001	standard
1.48089	0.0491798	standard
1.48895	0.0512538	standard
1.5539	0.00511012	standard
1.60586	0.0645485	standard
1.64316	0.170618	standard
1.67965	0.201986	standard
1.70205	0.126074	standard
1.70862	0.129996	standard
1.71569	0.134391	standard
1.74493	0.103549	standard
1.75586	0.0802686	standard
1.7753	0.0673081	standard
1.77917	0.0678282	standard
1.79971	0.0658813	standard
1.82061	0.0449483	standard
1.8458	0.0378034	standard
1.8635	0.023902	standard
1.88296	0.013191	standard
1.90885	0.0116021	standard
2.0225	1.0	standard
2.9513	0.174756	standard
2.98918	0.32339	standard
3.02696	0.156706	standard
4.10378	0.0865359	standard
4.12968	0.0975547	standard
4.14113	0.0992384	standard
4.16677	0.0847833	standard
1.35688	0.023904	standard
1.3596	0.0248962	standard
1.38504	0.091073	standard
1.41058	0.174927	standard
1.43475	0.126971	standard
1.46148	0.0466604	standard
1.46421	0.0466736	standard
1.59062	0.00458012	standard
1.61648	0.0135381	standard
1.6319	0.054956	standard
1.65673	0.133186	standard
1.67478	0.160804	standard
1.68048	0.158251	standard
1.70075	0.151698	standard
1.71547	0.0469075	standard
1.72961	0.0900251	standard
1.75647	0.0599486	standard
1.77266	0.0419682	standard
1.78515	0.0574981	standard
1.80158	0.0639087	standard
1.81439	0.0474477	standard
1.8284	0.041562	standard
1.83005	0.0414712	standard
1.84368	0.0302344	standard
1.85644	0.0158527	standard
1.87331	0.0136222	standard
2.0225	1.0	standard
2.96349	0.172307	standard
2.98889	0.333116	standard
3.01426	0.167737	standard
4.11409	0.0877339	standard
4.13103	0.097562	standard
4.13942	0.0985543	standard
4.15636	0.0870333	standard
1.37228	0.029451	standard
1.391	0.0930742	standard
1.39308	0.095722	standard
1.4115	0.183799	standard
1.42965	0.124405	standard
1.43258	0.119673	standard
1.45089	0.047608	standard
1.60982	0.00510856	standard
1.62864	0.0151121	standard
1.63674	0.0297489	standard
1.64544	0.0490366	standard
1.6489	0.0517528	standard
1.65512	0.085511	standard
1.66339	0.108568	standard
1.67242	0.139725	standard
1.68129	0.152508	standard
1.69072	0.125997	standard
1.70035	0.146136	standard
1.70897	0.0580571	standard
1.72141	0.0768219	standard
1.74298	0.0285446	standard
1.76837	0.0328957	standard
1.78097	0.0367469	standard
1.79039	0.0563066	standard
1.80271	0.063637	standard
1.81235	0.0487726	standard
1.82244	0.045243	standard
1.83433	0.0341667	standard
1.84378	0.0179725	standard
1.85638	0.0154657	standard
2.0225	1.0	standard
2.96971	0.172572	standard
2.98877	0.336473	standard
3.00782	0.170415	standard
4.11929	0.0881159	standard
4.13193	0.097538	standard
4.13843	0.0982018	standard
4.15106	0.0877318	standard
1.38042	0.0326143	standard
1.39502	0.0966559	standard
1.3974	0.0994073	standard
1.41199	0.18791	standard
1.42646	0.122207	standard
1.42904	0.118096	standard
1.44359	0.0487205	standard
1.62135	0.00574148	standard
1.6363	0.0173772	standard
1.64287	0.0266229	standard
1.65261	0.0490676	standard
1.65784	0.0922294	standard
1.66769	0.106528	standard
1.6723	0.13238	standard
1.68263	0.145873	standard
1.691	0.0767292	standard
1.69761	0.107936	standard
1.70061	0.110307	standard
1.70912	0.0373575	standard
1.71182	0.0388442	standard
1.71727	0.0767349	standard
1.73403	0.0286076	standard
1.77619	0.0301662	standard
1.78625	0.0340995	standard
1.7938	0.0553478	standard
1.80361	0.0631638	standard
1.81135	0.0495094	standard
1.8194	0.047752	standard
1.82892	0.0367146	standard
1.83652	0.019344	standard
1.84657	0.0168012	standard
2.0225	1.0	standard
2.97345	0.171995	standard
2.98872	0.337291	standard
3.00399	0.172016	standard
4.12245	0.0882661	standard
4.13252	0.0975297	standard
4.13777	0.0979592	standard
4.14785	0.0879529	standard
1.38587	0.0349481	standard
1.398	0.0995888	standard
1.40015	0.101617	standard
1.41223	0.190376	standard
1.42429	0.120528	standard
1.42652	0.116816	standard
1.4386	0.0491984	standard
1.62903	0.006345	standard
1.6414	0.0196337	standard
1.64694	0.0250902	standard
1.6538	0.0344972	standard
1.65891	0.0865638	standard
1.66548	0.0569666	standard
1.6709	0.159806	standard
1.68297	0.170977	standard
1.69494	0.114905	standard
1.70034	0.100499	standard
1.70723	0.0453976	standard
1.71364	0.0781671	standard
1.72809	0.0264262	standard
1.78153	0.0290493	standard
1.78988	0.0326326	standard
1.79618	0.054038	standard
1.80434	0.0622216	standard
1.81082	0.0496524	standard
1.81746	0.0494625	standard
1.82545	0.0385079	standard
1.83181	0.0202072	standard
1.84018	0.0176835	standard
2.0225	1.0	standard
2.97594	0.172538	standard
2.9887	0.33792	standard
3.00141	0.172415	standard
4.12457	0.0884005	standard
4.13294	0.0975154	standard
4.13739	0.0977934	standard
4.14576	0.0881717	standard
1.38977	0.0365905	standard
1.40013	0.101339	standard
1.40206	0.102969	standard
1.4124	0.191177	standard
1.42272	0.119062	standard
1.42467	0.11645	standard
1.43504	0.048665	standard
1.63442	0.00687134	standard
1.64502	0.0216937	standard
1.6498	0.0241468	standard
1.65555	0.0356977	standard
1.66047	0.0763511	standard
1.67098	0.133936	standard
1.68253	0.163307	standard
1.68779	0.0703432	standard
1.69364	0.119483	standard
1.69922	0.0935589	standard
1.70469	0.0399429	standard
1.71142	0.0691041	standard
1.71975	0.0112603	standard
1.72383	0.0255171	standard
1.78537	0.0280401	standard
1.79253	0.0315196	standard
1.79795	0.0535441	standard
1.80495	0.0617879	standard
1.81053	0.0492718	standard
1.81619	0.050728	standard
1.82308	0.0399796	standard
1.82845	0.021081	standard
1.83562	0.0183798	standard
2.0225	1.0	standard
2.97777	0.172799	standard
2.98868	0.338372	standard
2.9996	0.172244	standard
4.12606	0.0884347	standard
4.13323	0.0978439	standard
4.13701	0.0979739	standard
4.14419	0.0883089	standard
1.39133	0.0376407	standard
1.40103	0.102289	standard
1.40279	0.103719	standard
1.41243	0.191659	standard
1.42207	0.118586	standard
1.42393	0.116257	standard
1.43357	0.0493316	standard
1.63659	0.00710213	standard
1.64645	0.0225754	standard
1.65095	0.023756	standard
1.65627	0.0364968	standard
1.66078	0.070639	standard
1.66364	0.0424434	standard
1.66574	0.0403445	standard
1.67078	0.117627	standard
1.67327	0.0951942	standard
1.68325	0.151916	standard
1.68834	0.071359	standard
1.69348	0.113747	standard
1.69906	0.0841711	standard
1.70529	0.0371506	standard
1.71056	0.0666361	standard
1.71742	0.0114876	standard
1.72205	0.0252769	standard
1.78695	0.0276437	standard
1.79362	0.0309747	standard
1.79865	0.0528761	standard
1.80522	0.0613531	standard
1.8104	0.0492786	standard
1.81567	0.0508827	standard
1.82209	0.0403838	standard
1.82716	0.0215242	standard
1.83383	0.0189679	standard
2.0225	1.0	standard
2.97849	0.172641	standard
2.98868	0.338458	standard
2.99884	0.172562	standard
4.12665	0.0884484	standard
4.13333	0.0976377	standard
4.13691	0.0977268	standard
4.14359	0.0883432	standard
1.39269	0.038766	standard
1.40174	0.103136	standard
1.40346	0.104304	standard
1.41248	0.192572	standard
1.4215	0.117738	standard
1.42327	0.115204	standard
1.43229	0.0485948	standard
1.63848	0.00731706	standard
1.64772	0.0235328	standard
1.65188	0.0234216	standard
1.6569	0.037566	standard
1.66109	0.0678004	standard
1.66551	0.0483959	standard
1.6703	0.100462	standard
1.67427	0.0930186	standard
1.67946	0.0812545	standard
1.68369	0.146211	standard
1.68861	0.0745277	standard
1.69328	0.102353	standard
1.6996	0.0789693	standard
1.70596	0.0403942	standard
1.70977	0.0650458	standard
1.7153	0.0121892	standard
1.72056	0.0250239	standard
1.78833	0.0269408	standard
1.7946	0.0302539	standard
1.7993	0.0526739	standard
1.80541	0.0613145	standard
1.81031	0.0493682	standard
1.81526	0.0516984	standard
1.82128	0.0409193	standard
1.82598	0.0220987	standard
1.83225	0.0193349	standard
2.0225	1.0	standard
2.97911	0.172615	standard
2.98867	0.338546	standard
2.99824	0.172585	standard
4.12715	0.0884331	standard
4.13343	0.0974905	standard
4.13682	0.0975566	standard
4.14309	0.0883666	standard
1.39496	0.0392888	standard
1.40297	0.103685	standard
1.40454	0.10556	standard
1.41258	0.192443	standard
1.42058	0.117101	standard
1.42213	0.114554	standard
1.43019	0.048649	standard
1.64155	0.007702	standard
1.64977	0.0251028	standard
1.65355	0.0229038	standard
1.65795	0.0396791	standard
1.66169	0.0650728	standard
1.66981	0.0943418	standard
1.67594	0.1012	standard
1.67766	0.0843542	standard
1.68427	0.127397	standard
1.69009	0.0567511	standard
1.69226	0.0820603	standard
1.69458	0.0793997	standard
1.69519	0.0793081	standard
1.69962	0.0810012	standard
1.70405	0.0500519	standard
1.70842	0.0634048	standard
1.71799	0.0246572	standard
1.79062	0.0262636	standard
1.79619	0.0295419	standard
1.80038	0.0519475	standard
1.80582	0.0603086	standard
1.81014	0.0500174	standard
1.81459	0.0528186	standard
1.8199	0.0414529	standard
1.82409	0.0225514	standard
1.82967	0.0197732	standard
2.0225	1.0	standard
2.98015	0.172677	standard
2.98867	0.338202	standard
2.99715	0.172333	standard
4.12804	0.0884194	standard
4.13362	0.097498	standard
4.13662	0.0976289	standard
4.1422	0.0882924	standard
1.39591	0.0398515	standard
1.40357	0.104827	standard
1.405	0.107231	standard
1.41258	0.192127	standard
1.42019	0.117273	standard
1.42164	0.114538	standard
1.4293	0.0480134	standard
1.64283	0.007871	standard
1.65064	0.0256788	standard
1.65419	0.0226419	standard
1.65838	0.0405191	standard
1.66191	0.0641366	standard
1.66623	0.0383203	standard
1.66957	0.0976742	standard
1.67689	0.123143	standard
1.68445	0.120329	standard
1.6919	0.0802922	standard
1.69509	0.087379	standard
1.69946	0.0836743	standard
1.70346	0.0493622	standard
1.70789	0.0635116	standard
1.7169	0.024522	standard
1.7916	0.0260967	standard
1.79688	0.0294527	standard
1.80083	0.0520382	standard
1.80597	0.0609898	standard
1.8101	0.0499995	standard
1.81429	0.0532251	standard
1.81935	0.0419291	standard
1.8233	0.0227607	standard
1.82858	0.019926	standard
2.0225	1.0	standard
2.98065	0.172867	standard
2.98867	0.3385	standard
2.9967	0.172705	standard
4.12844	0.0885074	standard
4.13372	0.0977997	standard
4.13652	0.0979086	standard
4.14181	0.0883667	standard
1.39675	0.0407985	standard
1.40399	0.105204	standard
1.4054	0.107421	standard
1.41261	0.192788	standard
1.4198	0.116305	standard
1.42122	0.114365	standard
1.42846	0.0483135	standard
1.64402	0.00803203	standard
1.6514	0.0263086	standard
1.65481	0.0224429	standard
1.65876	0.0414681	standard
1.66215	0.0640797	standard
1.66614	0.0372762	standard
1.66949	0.103766	standard
1.67693	0.124479	standard
1.68436	0.116274	standard
1.68661	0.0840253	standard
1.6915	0.0845577	standard
1.69491	0.0929792	standard
1.69919	0.0847764	standard
1.70277	0.0461536	standard
1.70734	0.0632858	standard
1.71601	0.0245567	standard
1.7925	0.0260082	standard
1.79748	0.029289	standard
1.80122	0.051704	standard
1.80618	0.0602595	standard
1.81004	0.0500185	standard
1.81396	0.0526288	standard
1.81886	0.0420469	standard
1.82261	0.0229234	standard
1.82759	0.0201031	standard
2.0225	1.0	standard
2.98104	0.172831	standard
2.98867	0.338422	standard
2.99628	0.172543	standard
4.12873	0.0884039	standard
4.13381	0.0977521	standard
4.13647	0.0976812	standard
4.14151	0.0883964	standard
1.39824	0.0412894	standard
1.40481	0.106655	standard
1.40611	0.107781	standard
1.41266	0.192647	standard
1.4192	0.115039	standard
1.4205	0.113267	standard
1.42707	0.0471116	standard
1.646	0.00830489	standard
1.65273	0.0271003	standard
1.65582	0.022081	standard
1.65943	0.0430891	standard
1.66248	0.0621282	standard
1.66613	0.0371306	standard
1.66919	0.0881535	standard
1.67598	0.0697642	standard
1.67782	0.0736209	standard
1.6846	0.0956336	standard
1.68763	0.0873967	standard
1.69129	0.0924957	standard
1.69476	0.0883153	standard
1.69902	0.0774794	standard
1.70262	0.0352321	standard
1.70644	0.0630281	standard
1.71432	0.0246536	standard
1.79399	0.0256243	standard
1.79857	0.0285502	standard
1.80198	0.0512978	standard
1.80637	0.060369	standard
1.80994	0.0497204	standard
1.81355	0.0527104	standard
1.81797	0.0424174	standard
1.82142	0.0233654	standard
1.82593	0.020567	standard
2.0225	1.0	standard
2.98174	0.172841	standard
2.98865	0.337883	standard
2.99556	0.172368	standard
4.12933	0.0884573	standard
4.13391	0.0978885	standard
4.13633	0.0979156	standard
4.14091	0.0884393	standard
1.40051	0.0432867	standard
1.40606	0.108316	standard
1.40711	0.10968	standard
1.4127	0.194187	standard
1.41826	0.114447	standard
1.41935	0.112373	standard
1.42489	0.0472801	standard
1.64908	0.00878696	standard
1.65472	0.028855	standard
1.65741	0.0215534	standard
1.66043	0.0461044	standard
1.66302	0.0594634	standard
1.66611	0.0383673	standard
1.66865	0.0830959	standard
1.67179	0.0213407	standard
1.67421	0.0656296	standard
1.67947	0.0674437	standard
1.68244	0.040028	standard
1.68503	0.0876724	standard
1.68924	0.0750132	standard
1.69066	0.0782357	standard
1.69235	0.0601868	standard
1.69326	0.063916	standard
1.69538	0.0678058	standard
1.69887	0.0907361	standard
1.70201	0.030852	standard
1.70502	0.0674703	standard
1.71172	0.0242412	standard
1.79637	0.0248327	standard
1.80015	0.0279444	standard
1.80309	0.0503747	standard
1.80684	0.0602755	standard
1.80984	0.0502022	standard
1.81287	0.0535453	standard
1.81663	0.0435509	standard
1.81954	0.0238309	standard
1.82342	0.021011	standard
2.0225	1.0	standard
2.98275	0.171991	standard
2.98864	0.33686	standard
2.99452	0.172543	standard
4.13022	0.0884013	standard
4.13411	0.0979443	standard
4.13613	0.0979839	standard
4.14002	0.0883586	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

N-acetyl-L-lysine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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