Trans-4-hydroxy-L-proline

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02756
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
	pKa	1.82
	pKa	9.66
	Note 1	None

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	10	11	14	12	13	15
10	2.145	-14.049	4.87	0	0	9.42
11	0	2.422	2.0	0	0	8.594
14	0	0	4.656	1.765	3.768	0
12	0	0	0	3.356	-12.625	0
13	0	0	0	0	3.467	0
15	0	0	0	0	0	4.336

Spectra

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

PPM	Amplitude	Peak Type
2.11554	0.307962	standard
2.12526	0.316074	standard
2.13439	0.324893	standard
2.14393	0.661123	standard
2.15342	0.39249	standard
2.16255	0.384949	standard
2.17227	0.375703	standard
2.39788	0.410828	standard
2.40184	0.414665	standard
2.41514	0.423079	standard
2.419	0.431075	standard
2.42603	0.360552	standard
2.42989	0.34984	standard
2.4432	0.34018	standard
2.44716	0.336693	standard
3.34027	0.588198	standard
3.34379	0.594165	standard
3.36556	0.92968	standard
3.36897	0.924416	standard
3.45248	0.840216	standard
3.4599	0.837623	standard
3.47777	0.538379	standard
3.48519	0.539464	standard
4.31767	0.668486	standard
4.33567	1.00002	standard
4.35368	0.668498	standard
4.64349	0.239797	standard
4.64725	0.429049	standard
4.65107	0.518482	standard
4.65462	0.606449	standard
4.6569	0.610781	standard
4.66044	0.514614	standard
4.66425	0.428677	standard
4.66801	0.239692	standard
1.70223	0.033025	standard
1.81074	0.029675	standard
1.94284	0.048951	standard
2.05197	0.251594	standard
2.16278	0.316189	standard
2.1884	0.314292	standard
2.25453	0.320776	standard
2.29093	0.334554	standard
2.40024	0.591048	standard
2.46058	0.343518	standard
2.53758	0.062218	standard
2.60135	0.037235	standard
2.74949	0.0484454	standard
2.81044	0.035568	standard
3.05577	0.0199561	standard
3.11677	0.0337511	standard
3.37705	1.0	standard
3.43439	0.854517	standard
3.45353	0.818443	standard
3.69736	0.019625	standard
3.77349	0.0361332	standard
4.1235	0.349626	standard
4.33429	0.354467	standard
4.36147	0.351263	standard
4.5076	0.134968	standard
4.57207	0.468318	standard
4.63905	0.290339	standard
4.67831	0.278841	standard
4.74705	0.213795	standard
4.81263	0.084604	standard
1.86427	0.0617163	standard
1.93998	0.058879	standard
2.02304	0.0796757	standard
2.09814	0.314831	standard
2.17364	0.287743	standard
2.25615	0.569278	standard
2.29358	0.351244	standard
2.33203	0.361089	standard
2.39675	0.333551	standard
2.43465	0.343284	standard
2.48845	0.0892862	standard
2.52693	0.0670063	standard
2.63044	0.0798824	standard
2.6682	0.067277	standard
3.16822	0.040684	standard
3.20636	0.0603953	standard
3.38015	0.86076	standard
3.39947	1.0	standard
3.41445	0.959694	standard
3.45119	0.755815	standard
3.60891	0.0390351	standard
3.66199	0.0626546	standard
4.19122	0.388769	standard
4.33496	0.453065	standard
4.34717	0.452284	standard
4.49099	0.302335	standard
4.55503	0.13792	standard
4.59507	0.261049	standard
4.63437	0.30758	standard
4.64415	0.311581	standard
4.67027	0.311008	standard
4.71964	0.235695	standard
4.75953	0.106912	standard
1.94122	0.0617587	standard
1.99935	0.0601242	standard
2.05973	0.0746639	standard
2.11693	0.249841	standard
2.17475	0.208407	standard
2.23511	0.222325	standard
2.29242	0.426262	standard
2.31797	0.24397	standard
2.3978	0.235047	standard
2.42484	0.24176	standard
2.46629	0.0822695	standard
2.4936	0.0684957	standard
2.57321	0.0767464	standard
2.60022	0.0692272	standard
3.2226	0.0513648	standard
3.24969	0.066022	standard
3.38049	0.567046	standard
3.40797	1.00001	standard
3.4497	0.527558	standard
3.56627	0.0466384	standard
3.60761	0.0659271	standard
4.22618	0.292652	standard
4.33533	0.367853	standard
4.34205	0.367671	standard
4.45117	0.237832	standard
4.5801	0.0975114	standard
4.60796	0.18843	standard
4.62148	0.169453	standard
4.63861	0.229596	standard
4.64724	0.23736	standard
4.66602	0.236585	standard
4.69161	0.163181	standard
4.70538	0.175588	standard
4.73325	0.0865901	standard
1.96601	0.0862841	standard
2.01816	0.0847178	standard
2.07128	0.102479	standard
2.12235	0.319083	standard
2.17405	0.255322	standard
2.22714	0.268038	standard
2.27952	0.305262	standard
2.30364	0.288295	standard
2.32751	0.276075	standard
2.39878	0.288718	standard
2.42239	0.296405	standard
2.45953	0.111095	standard
2.48335	0.0955577	standard
2.55465	0.104699	standard
2.57823	0.0964061	standard
3.2402	0.0771582	standard
3.26376	0.0954771	standard
3.38047	0.687428	standard
3.4078	1.0	standard
3.44956	0.643756	standard
3.55258	0.070077	standard
3.58987	0.0944337	standard
4.23803	0.366473	standard
4.33545	0.473363	standard
4.34062	0.473411	standard
4.43803	0.304698	standard
4.58842	0.12247	standard
4.61256	0.233798	standard
4.64829	0.300349	standard
4.66463	0.2993	standard
4.70039	0.221797	standard
4.72454	0.110924	standard
1.98554	0.123157	standard
2.03274	0.120175	standard
2.08021	0.143427	standard
2.12636	0.422769	standard
2.17313	0.323921	standard
2.22048	0.340196	standard
2.2677	0.35453	standard
2.31423	0.344932	standard
2.3352	0.348188	standard
2.39975	0.368678	standard
2.42072	0.377599	standard
2.45443	0.153606	standard
2.47556	0.135369	standard
2.54006	0.144915	standard
2.561	0.136268	standard
3.25405	0.117171	standard
3.27476	0.140472	standard
3.38019	0.871544	standard
3.40154	1.00002	standard
3.41489	0.9728	standard
3.44959	0.816787	standard
3.54187	0.10635	standard
3.57584	0.137728	standard
4.24756	0.472545	standard
4.33557	0.626717	standard
4.33966	0.626912	standard
4.42761	0.404877	standard
4.59513	0.158752	standard
4.61637	0.301297	standard
4.64915	0.391659	standard
4.66353	0.396756	standard
4.6963	0.288853	standard
4.71757	0.14866	standard
2.06923	0.225701	standard
2.09333	0.229373	standard
2.11635	0.245355	standard
2.13985	0.578357	standard
2.16359	0.383722	standard
2.18665	0.390887	standard
2.21074	0.385484	standard
2.36444	0.40115	standard
2.37438	0.407115	standard
2.40739	0.426107	standard
2.41735	0.434363	standard
2.43459	0.274588	standard
2.44458	0.26011	standard
2.4776	0.259524	standard
2.48754	0.254111	standard
3.31161	0.331444	standard
3.3208	0.350805	standard
3.37467	1.00007	standard
3.38386	0.98395	standard
3.43506	0.922418	standard
3.45321	0.901098	standard
3.49822	0.307151	standard
3.51632	0.321964	standard
4.29109	0.615907	standard
4.33583	0.878473	standard
4.33632	0.878476	standard
4.38115	0.566674	standard
4.6253	0.210791	standard
4.63495	0.384768	standard
4.64449	0.451146	standard
4.65275	0.536343	standard
4.65898	0.535397	standard
4.66728	0.453188	standard
4.6768	0.384797	standard
4.68639	0.211146	standard
2.09541	0.277886	standard
2.11158	0.284414	standard
2.12676	0.294679	standard
2.14251	0.646232	standard
2.15838	0.403166	standard
2.17366	0.395382	standard
2.18982	0.387236	standard
2.38275	0.423961	standard
2.3892	0.428684	standard
2.41131	0.432312	standard
2.41788	0.440272	standard
2.42952	0.327005	standard
2.4361	0.314576	standard
2.45812	0.307222	standard
2.46467	0.302967	standard
3.32822	0.471569	standard
3.33412	0.483778	standard
3.37037	1.00009	standard
3.37617	0.989226	standard
3.44406	0.909119	standard
3.45632	0.89873	standard
3.48611	0.432608	standard
3.49847	0.440045	standard
4.30577	0.649013	standard
4.33582	0.97635	standard
4.36587	0.649068	standard
4.6355	0.234488	standard
4.64165	0.418288	standard
4.64803	0.500094	standard
4.65384	0.591145	standard
4.65768	0.591329	standard
4.66357	0.499709	standard
4.66989	0.417139	standard
4.67611	0.233837	standard
2.10811	0.298372	standard
2.1202	0.305947	standard
2.13161	0.315357	standard
2.14347	0.658684	standard
2.15531	0.3987	standard
2.16671	0.390886	standard
2.17891	0.381908	standard
2.39214	0.41772	standard
2.39706	0.4219	standard
2.41367	0.429436	standard
2.41849	0.43744	standard
2.42723	0.349238	standard
2.43216	0.337662	standard
2.44878	0.331007	standard
2.45359	0.327316	standard
3.33592	0.546514	standard
3.3403	0.554688	standard
3.36746	0.959533	standard
3.37184	0.952194	standard
3.44921	0.871741	standard
3.45851	0.866466	standard
3.48075	0.499786	standard
3.49005	0.50307	standard
4.31321	0.664748	standard
4.33577	1.00002	standard
4.35824	0.664848	standard
4.64047	0.23907	standard
4.64514	0.427288	standard
4.64986	0.511054	standard
4.6544	0.60783	standard
4.6571	0.607827	standard
4.66164	0.511045	standard
4.66636	0.427274	standard
4.67103	0.239053	standard
2.11554	0.307885	standard
2.12536	0.316211	standard
2.13439	0.325099	standard
2.14393	0.661225	standard
2.15342	0.39253	standard
2.16255	0.384989	standard
2.17227	0.375746	standard
2.39798	0.412852	standard
2.40183	0.416618	standard
2.41514	0.42313	standard
2.419	0.43111	standard
2.42603	0.360591	standard
2.42989	0.349881	standard
2.4432	0.340223	standard
2.44716	0.336736	standard
3.34037	0.591959	standard
3.34378	0.597843	standard
3.36556	0.929722	standard
3.36897	0.924457	standard
3.45248	0.840285	standard
3.4599	0.837693	standard
3.47777	0.538496	standard
3.48519	0.539581	standard
4.31767	0.668588	standard
4.33567	1.00002	standard
4.35368	0.668601	standard
4.64349	0.239792	standard
4.64725	0.429058	standard
4.65107	0.518468	standard
4.65462	0.606424	standard
4.6569	0.610768	standard
4.66044	0.514666	standard
4.66425	0.429137	standard
4.66795	0.240926	standard
2.1205	0.311599	standard
2.12863	0.31995	standard
2.13627	0.328937	standard
2.14409	0.659084	standard
2.15203	0.384466	standard
2.15967	0.377088	standard
2.1678	0.367864	standard
2.40184	0.402973	standard
2.40512	0.406607	standard
2.41612	0.413282	standard
2.41941	0.421385	standard
2.42523	0.363022	standard
2.42852	0.352587	standard
2.43952	0.34463	standard
2.4428	0.341294	standard
3.34314	0.61552	standard
3.34598	0.620061	standard
3.36416	0.897147	standard
3.367	0.893102	standard
3.45476	0.8102	standard
3.46099	0.809237	standard
3.47579	0.559598	standard
3.48202	0.559318	standard
4.32065	0.664773	standard
4.33562	1.0	standard
4.3507	0.664665	standard
4.64555	0.239881	standard
4.64863	0.423342	standard
4.65183	0.511502	standard
4.65482	0.602845	standard
4.65668	0.602844	standard
4.65967	0.511499	standard
4.66287	0.423338	standard
4.66595	0.239876	standard
2.12407	0.315553	standard
2.13101	0.324064	standard
2.13756	0.33271	standard
2.14429	0.653433	standard
2.15104	0.380708	standard
2.15759	0.373185	standard
2.16453	0.363894	standard
2.40461	0.398983	standard
2.4074	0.402425	standard
2.41691	0.409348	standard
2.41971	0.417492	standard
2.42473	0.369527	standard
2.42743	0.359735	standard
2.43694	0.349208	standard
2.43973	0.345994	standard
3.34511	0.633439	standard
3.34758	0.637185	standard
3.36316	0.875174	standard
3.36563	0.87185	standard
3.45645	0.792197	standard
3.46179	0.792206	standard
3.4745	0.577231	standard
3.47984	0.576175	standard
4.32283	0.664798	standard
4.33562	1.0	standard
4.34852	0.664667	standard
4.64701	0.239814	standard
4.64966	0.42685	standard
4.65234	0.510542	standard
4.65499	0.603233	standard
4.65652	0.604177	standard
4.65909	0.513119	standard
4.66184	0.425326	standard
4.66449	0.239564	standard
2.12546	0.314522	standard
2.13191	0.322902	standard
2.13806	0.331323	standard
2.14434	0.655642	standard
2.15065	0.376055	standard
2.1567	0.368517	standard
2.16324	0.35907	standard
2.4058	0.394165	standard
2.4084	0.397582	standard
2.4172	0.40459	standard
2.41981	0.412867	standard
2.42443	0.36638	standard
2.42704	0.356172	standard
2.43595	0.34807	standard
2.43855	0.344959	standard
3.3459	0.637488	standard
3.34817	0.640876	standard
3.36276	0.862057	standard
3.36503	0.859052	standard
3.45714	0.777747	standard
3.46218	0.77816	standard
3.474	0.579801	standard
3.47895	0.578463	standard
4.32362	0.659045	standard
4.33568	1.00014	standard
4.34763	0.659191	standard
4.6476	0.238547	standard
4.65005	0.422132	standard
4.6526	0.510142	standard
4.65497	0.60042	standard
4.65642	0.599116	standard
4.65886	0.504599	standard
4.66145	0.419261	standard
4.6639	0.237899	standard
2.12665	0.311209	standard
2.1328	0.319902	standard
2.13845	0.328264	standard
2.14434	0.644264	standard
2.15035	0.36897	standard
2.156	0.362154	standard
2.16205	0.352875	standard
2.40679	0.388033	standard
2.40919	0.391293	standard
2.4175	0.398193	standard
2.41991	0.405945	standard
2.42433	0.362792	standard
2.42674	0.353394	standard
2.43505	0.345532	standard
2.43746	0.342486	standard
3.34659	0.638592	standard
3.34867	0.641648	standard
3.36236	0.847431	standard
3.36444	0.844719	standard
3.45773	0.760391	standard
3.46248	0.761117	standard
3.4735	0.576885	standard
3.47825	0.575248	standard
4.32442	0.649885	standard
4.33563	1.0	standard
4.34693	0.649738	standard
4.64809	0.234145	standard
4.65039	0.417205	standard
4.65285	0.505717	standard
4.6551	0.587604	standard
4.65643	0.593942	standard
4.65867	0.501179	standard
4.66105	0.415259	standard
4.6633	0.236996	standard
2.12873	0.331932	standard
2.13409	0.340993	standard
2.13915	0.349196	standard
2.14444	0.677048	standard
2.14975	0.387924	standard
2.15481	0.380622	standard
2.16017	0.370919	standard
2.40837	0.405135	standard
2.41059	0.408602	standard
2.41799	0.419493	standard
2.42011	0.427812	standard
2.42403	0.387142	standard
2.42615	0.377302	standard
2.43356	0.368878	standard
2.43568	0.365729	standard
3.34768	0.684214	standard
3.34957	0.687119	standard
3.36166	0.880047	standard
3.36355	0.877475	standard
3.45882	0.794337	standard
3.46298	0.795547	standard
3.47281	0.621745	standard
3.47696	0.619695	standard
4.32561	0.687425	standard
4.33546	1.00019	standard
4.33579	1.00019	standard
4.34564	0.687427	standard
4.64897	0.24979	standard
4.65098	0.442319	standard
4.65312	0.531917	standard
4.65513	0.627264	standard
4.65634	0.624069	standard
4.65833	0.527652	standard
4.66046	0.435342	standard
4.66253	0.247331	standard
2.12953	0.307632	standard
2.13468	0.316225	standard
2.13944	0.324041	standard
2.14444	0.624007	standard
2.14946	0.35798	standard
2.15422	0.350939	standard
2.15937	0.341774	standard
2.40906	0.372943	standard
2.41119	0.376161	standard
2.41819	0.386462	standard
2.42021	0.394638	standard
2.42383	0.356377	standard
2.42596	0.346403	standard
2.43296	0.341597	standard
2.43498	0.338699	standard
3.34817	0.636965	standard
3.34997	0.639501	standard
3.36146	0.808552	standard
3.36326	0.806305	standard
3.45922	0.729971	standard
3.46318	0.731254	standard
3.47251	0.578921	standard
3.47647	0.576905	standard
4.3261	0.635589	standard
4.33563	1.0	standard
4.34515	0.635591	standard
4.64926	0.228062	standard
4.65124	0.400974	standard
4.65327	0.489884	standard
4.6552	0.577548	standard
4.65627	0.588301	standard
4.65819	0.487174	standard
4.66022	0.40741	standard
4.66214	0.230234	standard
2.13032	0.315444	standard
2.13518	0.32408	standard
2.13974	0.331922	standard
2.14449	0.649236	standard
2.14926	0.364906	standard
2.15382	0.357805	standard
2.15868	0.348623	standard
2.40976	0.38357	standard
2.41168	0.386741	standard
2.41828	0.390349	standard
2.42032	0.399051	standard
2.42373	0.364915	standard
2.42576	0.354773	standard
2.43237	0.350072	standard
2.43429	0.347073	standard
3.34856	0.655903	standard
3.35027	0.658375	standard
3.36116	0.822764	standard
3.36286	0.820574	standard
3.45962	0.742299	standard
3.46338	0.743786	standard
3.47221	0.595752	standard
3.47597	0.593549	standard
4.3266	0.649787	standard
4.33563	1.0	standard
4.34465	0.649789	standard
4.64966	0.235428	standard
4.65147	0.41614	standard
4.65341	0.500651	standard
4.65523	0.594722	standard
4.65627	0.594722	standard
4.65809	0.50065	standard
4.66003	0.416139	standard
4.66184	0.235427	standard
2.13161	0.331522	standard
2.13607	0.340629	standard
2.14024	0.349329	standard
2.1445	0.677174	standard
2.14886	0.380451	standard
2.15293	0.373147	standard
2.15739	0.363142	standard
2.41085	0.400535	standard
2.41257	0.403795	standard
2.41858	0.407216	standard
2.42042	0.41627	standard
2.42353	0.383719	standard
2.42537	0.373273	standard
2.43137	0.365122	standard
2.43321	0.361886	standard
3.34926	0.697874	standard
3.35077	0.70018	standard
3.36076	0.857604	standard
3.36227	0.855552	standard
3.46031	0.770606	standard
3.46367	0.77238	standard
3.47172	0.630017	standard
3.47518	0.627489	standard
4.32739	0.679998	standard
4.33556	1.0001	standard
4.33569	1.0001	standard
4.34386	0.679999	standard
4.65013	0.242329	standard
4.65187	0.435029	standard
4.6536	0.526854	standard
4.65522	0.625604	standard
4.65617	0.622422	standard
4.65792	0.513019	standard
4.65963	0.435212	standard
4.66125	0.248179	standard
2.13369	0.315598	standard
2.13746	0.32448	standard
2.14093	0.332146	standard
2.1446	0.634937	standard
2.14817	0.357586	standard
2.15174	0.349696	standard
2.15551	0.340798	standard
2.41253	0.377122	standard
2.41397	0.380087	standard
2.41907	0.382517	standard
2.42062	0.390645	standard
2.42333	0.368554	standard
2.42477	0.359884	standard
2.42988	0.347836	standard
2.43142	0.344803	standard
3.35034	0.6658	standard
3.35167	0.667775	standard
3.36006	0.792855	standard
3.36139	0.791094	standard
3.4613	0.715709	standard
3.46427	0.717841	standard
3.47102	0.605134	standard
3.47399	0.602447	standard
4.32868	0.642604	standard
4.33563	1.0	standard
4.34257	0.642604	standard
4.65102	0.23078	standard
4.65246	0.41074	standard
4.65387	0.490281	standard
4.65532	0.582541	standard
4.65612	0.587344	standard
4.6575	0.498697	standard
4.65904	0.406998	standard
4.66037	0.237286	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Trans-4-hydroxy-L-proline

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help