Trans 4 Hydroxy-L-proline

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.01816
	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
	Note 1	Copied from spin matrix of bmse000123 then optimized
	Note 2	extra coupling @ 11

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	2.134	-13.95	4.422	0	0	10.3
11	0	2.426	1.365	0	0	7.919
14	0	0	4.656	1.822	3.753	0
12	0	0	0	3.358	-12.609	0
13	0	0	0	0	3.455	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
2.1092	0.346807	standard
2.11653	0.352278	standard
2.12636	0.367861	standard
2.13278	0.592998	standard
2.13973	0.424659	standard
2.14956	0.411334	standard
2.15689	0.405455	standard
2.40678	0.485405	standard
2.40881	0.488182	standard
2.42006	0.49505	standard
2.4221	0.49787	standard
2.43007	0.429635	standard
2.43211	0.425807	standard
2.44327	0.417781	standard
2.44531	0.415177	standard
3.34511	0.649096	standard
3.34807	0.655088	standard
3.36613	1.00106	standard
3.3691	0.995709	standard
3.44236	0.913944	standard
3.44859	0.911647	standard
3.46339	0.596491	standard
3.46962	0.597252	standard
4.32045	0.733943	standard
4.33367	0.793489	standard
4.33758	0.793487	standard
4.3508	0.73395	standard
4.64656	0.288769	standard
4.64907	0.450761	standard
4.65575	0.765632	standard
4.66243	0.450757	standard
4.66494	0.288765	standard
1.69295	0.0358022	standard
1.79075	0.0320471	standard
1.95009	0.050048	standard
2.04093	0.234459	standard
2.13813	0.248154	standard
2.20682	0.264437	standard
2.25273	0.297974	standard
2.29587	0.313996	standard
2.39812	0.531104	standard
2.45011	0.340779	standard
2.55273	0.058465	standard
2.59758	0.042383	standard
2.75147	0.0466942	standard
2.79723	0.033893	standard
3.0523	0.0157281	standard
3.11539	0.0277472	standard
3.37122	1.0	standard
3.43538	0.887914	standard
3.76525	0.0290991	standard
4.12125	0.335102	standard
4.32007	0.296367	standard
4.37639	0.288189	standard
4.5214	0.1356	standard
4.57693	0.41337	standard
4.63219	0.269186	standard
4.6588	0.274915	standard
4.72863	0.199027	standard
4.79874	0.087016	standard
1.85344	0.066576	standard
1.92188	0.062565	standard
2.02457	0.0838561	standard
2.08646	0.294869	standard
2.15389	0.272428	standard
2.26183	0.468313	standard
2.29532	0.365868	standard
2.32355	0.372454	standard
2.40077	0.342011	standard
2.42775	0.351388	standard
2.50013	0.0910381	standard
2.52648	0.0771631	standard
2.63273	0.0831727	standard
2.65955	0.0711893	standard
3.16571	0.032182	standard
3.20543	0.0506032	standard
3.38883	1.0	standard
3.41505	0.901404	standard
3.44203	0.794462	standard
3.60054	0.031534	standard
3.65294	0.0512091	standard
4.18964	0.384767	standard
4.32259	0.364392	standard
4.3599	0.357287	standard
4.49287	0.296844	standard
4.56406	0.140738	standard
4.63264	0.312085	standard
4.65729	0.312715	standard
4.68164	0.298709	standard
4.75026	0.112007	standard
1.92979	0.0742206	standard
1.98242	0.070928	standard
2.05823	0.0895493	standard
2.10499	0.258429	standard
2.15659	0.224287	standard
2.23224	0.244045	standard
2.28547	0.309434	standard
2.30138	0.299827	standard
2.32057	0.267987	standard
2.40173	0.277474	standard
2.42028	0.283707	standard
2.47649	0.0966991	standard
2.4947	0.0877155	standard
2.57589	0.0919426	standard
2.59436	0.0842848	standard
3.22092	0.045928	standard
3.24936	0.0620052	standard
3.37888	0.67159	standard
3.40299	1.0	standard
3.4401	0.615087	standard
3.55722	0.042501	standard
3.59786	0.0621721	standard
4.22499	0.327082	standard
4.32459	0.320913	standard
4.3529	0.316484	standard
4.45251	0.265431	standard
4.5869	0.115393	standard
4.61637	0.186038	standard
4.6374	0.265391	standard
4.65669	0.274617	standard
4.67568	0.260502	standard
4.72622	0.103671	standard
1.95448	0.0723664	standard
2.00166	0.0692271	standard
2.0687	0.0855816	standard
2.11033	0.228933	standard
2.15651	0.193688	standard
2.22338	0.209171	standard
2.27049	0.223222	standard
2.31439	0.223444	standard
2.33017	0.225597	standard
2.4027	0.241035	standard
2.41857	0.245649	standard
2.46917	0.0922088	standard
2.48497	0.0853641	standard
2.55743	0.0888273	standard
2.5734	0.0831053	standard
3.23886	0.048902	standard
3.26362	0.063316	standard
3.37916	0.565694	standard
3.40335	1.00001	standard
3.43964	0.526286	standard
3.54315	0.0451613	standard
3.57985	0.0629816	standard
4.23694	0.288159	standard
4.32548	0.284924	standard
4.35075	0.281805	standard
4.43927	0.23937	standard
4.59453	0.101791	standard
4.61894	0.161323	standard
4.63933	0.231384	standard
4.65649	0.246287	standard
4.67338	0.228705	standard
4.69329	0.156728	standard
4.71831	0.0945803	standard
1.97394	0.0876984	standard
2.01664	0.0854011	standard
2.0767	0.102432	standard
2.11426	0.260557	standard
2.15606	0.216789	standard
2.21604	0.231912	standard
2.25864	0.237961	standard
2.32421	0.246003	standard
2.33817	0.25074	standard
2.40366	0.267939	standard
2.41761	0.272575	standard
2.46352	0.111279	standard
2.4774	0.104367	standard
2.54294	0.107434	standard
2.55699	0.102094	standard
3.25307	0.0651513	standard
3.27481	0.0814332	standard
3.37921	0.618988	standard
3.40347	1.0	standard
3.43946	0.580342	standard
3.53215	0.0603878	standard
3.56558	0.0804367	standard
4.24656	0.32425	standard
4.3262	0.324312	standard
4.34909	0.321862	standard
4.42865	0.276309	standard
4.60063	0.11529	standard
4.62165	0.181825	standard
4.64144	0.260778	standard
4.65634	0.281924	standard
4.67119	0.257043	standard
4.69065	0.177445	standard
4.71191	0.109152	standard
2.05753	0.224195	standard
2.07943	0.225471	standard
2.10904	0.248097	standard
2.12798	0.478182	standard
2.14914	0.369304	standard
2.17873	0.374961	standard
2.20062	0.37369	standard
2.37169	0.424545	standard
2.37806	0.429092	standard
2.41126	0.446011	standard
2.41763	0.449784	standard
2.44137	0.285119	standard
2.44775	0.278959	standard
2.48103	0.275462	standard
2.48733	0.273125	standard
3.31248	0.284129	standard
3.32212	0.305862	standard
3.37554	1.00009	standard
3.38518	0.983712	standard
3.42373	0.936215	standard
3.44163	0.909572	standard
3.48681	0.266773	standard
3.50471	0.283805	standard
4.2906	0.597434	standard
4.33025	0.628249	standard
4.34189	0.621796	standard
4.38164	0.557609	standard
4.62815	0.222217	standard
4.63655	0.345285	standard
4.64565	0.468292	standard
4.65585	0.570109	standard
4.66605	0.468272	standard
4.67515	0.34523	standard
4.68355	0.222112	standard
2.08381	0.276386	standard
2.09847	0.279788	standard
2.11815	0.2946	standard
2.1309	0.527038	standard
2.14498	0.392819	standard
2.16464	0.381886	standard
2.1793	0.377854	standard
2.38883	0.447566	standard
2.39304	0.451106	standard
2.41521	0.456295	standard
2.41942	0.45923	standard
2.43534	0.344031	standard
2.43943	0.339339	standard
2.46172	0.329907	standard
2.46592	0.326734	standard
3.32979	0.424255	standard
3.33593	0.438609	standard
3.37173	1.0	standard
3.37788	0.987308	standard
3.43215	0.922308	standard
3.44432	0.909116	standard
3.47411	0.393416	standard
3.48637	0.403048	standard
4.30548	0.636372	standard
4.33191	0.688045	standard
4.33974	0.688031	standard
4.36617	0.636425	standard
4.63739	0.249228	standard
4.64262	0.385195	standard
4.64922	0.497501	standard
4.65571	0.646527	standard
4.66216	0.501961	standard
4.66897	0.387726	standard
4.67424	0.247425	standard
2.0966	0.308065	standard
2.1076	0.312497	standard
2.1223	0.327385	standard
2.13187	0.546704	standard
2.1425	0.405392	standard
2.1572	0.393605	standard
2.1682	0.388634	standard
2.39771	0.462393	standard
2.40082	0.465535	standard
2.41754	0.47147	standard
2.42066	0.474304	standard
2.43262	0.384146	standard
2.43561	0.38	standard
2.45235	0.369115	standard
2.45547	0.36626	standard
3.3377	0.523908	standard
3.3422	0.53395	standard
3.36923	1.00009	standard
3.37373	0.991075	standard
3.43701	0.91683	standard
3.44621	0.909313	standard
3.46855	0.483306	standard
3.47775	0.488497	standard
4.31301	0.678922	standard
4.33279	0.733952	standard
4.33866	0.733916	standard
4.35854	0.678866	standard
4.6419	0.264424	standard
4.64585	0.412645	standard
4.65574	0.694253	standard
4.66574	0.416941	standard
4.66958	0.265487	standard
2.10414	0.329461	standard
2.11296	0.334492	standard
2.12478	0.349937	standard
2.13241	0.568827	standard
2.14082	0.415492	standard
2.15264	0.402672	standard
2.16145	0.397181	standard
2.40312	0.473236	standard
2.40562	0.47619	standard
2.41899	0.482583	standard
2.42149	0.485349	standard
2.4311	0.411159	standard
2.43347	0.407311	standard
2.44686	0.395128	standard
2.44935	0.39242	standard
3.34225	0.595343	standard
3.34578	0.602844	standard
3.36744	1.00039	standard
3.37097	0.993661	standard
3.44018	0.913041	standard
3.4476	0.908754	standard
3.46537	0.546867	standard
3.47279	0.549322	standard
4.31748	0.708691	standard
4.33338	0.766233	standard
4.33807	0.766267	standard
4.35387	0.708807	standard
4.64472	0.278184	standard
4.64774	0.439441	standard
4.65575	0.734131	standard
4.66376	0.439434	standard
4.66678	0.278177	standard
2.1091	0.346513	standard
2.11653	0.352025	standard
2.12636	0.367819	standard
2.13278	0.593	standard
2.13973	0.42464	standard
2.14956	0.411312	standard
2.15689	0.405432	standard
2.40678	0.485405	standard
2.40881	0.488184	standard
2.42006	0.495054	standard
2.4221	0.497875	standard
2.43007	0.429626	standard
2.43211	0.425798	standard
2.44327	0.417769	standard
2.44531	0.415164	standard
3.34511	0.649035	standard
3.34807	0.655029	standard
3.36613	1.00106	standard
3.3691	0.995704	standard
3.44236	0.913913	standard
3.44859	0.911615	standard
3.46339	0.596418	standard
3.46962	0.59718	standard
4.32045	0.733884	standard
4.33367	0.79345	standard
4.33758	0.793448	standard
4.3508	0.733891	standard
4.64656	0.288791	standard
4.64907	0.450785	standard
4.65575	0.765673	standard
4.66243	0.450781	standard
4.66494	0.288786	standard
2.11267	0.35803	standard
2.11901	0.363796	standard
2.12745	0.379889	standard
2.13294	0.60754	standard
2.13894	0.429077	standard
2.14728	0.415732	standard
2.15362	0.409488	standard
2.40943	0.488606	standard
2.41121	0.49143	standard
2.42074	0.498423	standard
2.42252	0.501219	standard
2.42936	0.441562	standard
2.43114	0.437823	standard
2.44067	0.429802	standard
2.44245	0.427181	standard
3.34708	0.685302	standard
3.34967	0.690314	standard
3.36514	1.00175	standard
3.36761	0.997381	standard
3.44405	0.910179	standard
3.44939	0.909206	standard
3.4621	0.63242	standard
3.46734	0.632134	standard
4.32263	0.749389	standard
4.33396	0.811186	standard
4.33729	0.811185	standard
4.34862	0.749393	standard
4.64787	0.295647	standard
4.64999	0.458524	standard
4.65575	0.771477	standard
4.66147	0.468824	standard
4.66359	0.295287	standard
2.11405	0.362507	standard
2.12	0.368429	standard
2.12785	0.38431	standard
2.13304	0.618257	standard
2.13854	0.431259	standard
2.14639	0.417193	standard
2.15233	0.410923	standard
2.41053	0.49609	standard
2.4121	0.498752	standard
2.42103	0.497846	standard
2.42273	0.50079	standard
2.42905	0.444951	standard
2.43076	0.441091	standard
2.43968	0.440073	standard
2.44126	0.437594	standard
3.34787	0.702062	standard
3.35027	0.706657	standard
3.36474	1.00212	standard
3.36702	0.998128	standard
3.44474	0.908656	standard
3.44969	0.908191	standard
3.4615	0.646367	standard
3.46645	0.645599	standard
4.32353	0.755477	standard
4.33406	0.816749	standard
4.33719	0.816688	standard
4.34782	0.755317	standard
4.6484	0.298965	standard
4.6504	0.458686	standard
4.65577	0.788711	standard
4.66107	0.468464	standard
4.66313	0.293992	standard
2.11534	0.369036	standard
2.12089	0.375091	standard
2.12824	0.391102	standard
2.13313	0.63598	standard
2.13824	0.435625	standard
2.14569	0.421607	standard
2.15114	0.415452	standard
2.4114	0.491283	standard
2.41302	0.49421	standard
2.42133	0.509938	standard
2.42282	0.512647	standard
2.42886	0.458669	standard
2.43035	0.455107	standard
2.43878	0.44684	standard
2.44027	0.444345	standard
3.34857	0.723513	standard
3.35076	0.727758	standard
3.36434	1.00191	standard
3.36653	0.99814	standard
3.44534	0.91252	standard
3.44999	0.912453	standard
3.4611	0.663228	standard
3.46575	0.662138	standard
4.32422	0.765663	standard
4.33416	0.827829	standard
4.33709	0.827828	standard
4.34703	0.765666	standard
4.64888	0.303721	standard
4.65073	0.471774	standard
4.65576	0.785395	standard
4.66077	0.471021	standard
4.66262	0.303476	standard
2.11743	0.375868	standard
2.12228	0.381968	standard
2.12884	0.397658	standard
2.13321	0.642418	standard
2.13775	0.437806	standard
2.1443	0.423311	standard
2.14926	0.416848	standard
2.41299	0.503315	standard
2.4143	0.505917	standard
2.42182	0.513459	standard
2.42313	0.516265	standard
2.42844	0.459116	standard
2.42988	0.455329	standard
2.43729	0.455865	standard
2.4386	0.453372	standard
3.34975	0.750261	standard
3.35166	0.753942	standard
3.36374	1.00213	standard
3.36564	0.99887	standard
3.44633	0.907984	standard
3.45048	0.908631	standard
3.46031	0.684186	standard
3.46447	0.682492	standard
4.32551	0.77398	standard
4.33436	0.839894	standard
4.33689	0.839893	standard
4.34574	0.773982	standard
4.64967	0.309324	standard
4.65125	0.481585	standard
4.65568	0.806633	standard
4.66017	0.466463	standard
4.66185	0.305401	standard
2.11822	0.383264	standard
2.12288	0.389485	standard
2.12914	0.406433	standard
2.13319	0.640525	standard
2.13755	0.443973	standard
2.14381	0.429635	standard
2.14846	0.423186	standard
2.41368	0.513301	standard
2.4149	0.515889	standard
2.42201	0.523565	standard
2.42323	0.526271	standard
2.42836	0.479138	standard
2.42957	0.475759	standard
2.43669	0.467267	standard
2.4379	0.464827	standard
3.35025	0.769593	standard
3.35206	0.773132	standard
3.36343	1.00164	standard
3.36535	0.998403	standard
3.44672	0.917519	standard
3.45068	0.918435	standard
3.46001	0.701906	standard
3.46397	0.699986	standard
4.32601	0.787533	standard
4.33435	0.848091	standard
4.3369	0.848091	standard
4.34525	0.787535	standard
4.64996	0.315004	standard
4.65144	0.48225	standard
4.65568	0.821483	standard
4.65994	0.48555	standard
4.66159	0.30555	standard
2.11901	0.382228	standard
2.12347	0.388611	standard
2.12933	0.404674	standard
2.13328	0.656784	standard
2.13735	0.441151	standard
2.14331	0.426819	standard
2.14767	0.420453	standard
2.41426	0.50148	standard
2.41551	0.504263	standard
2.42221	0.523787	standard
2.42333	0.526447	standard
2.42814	0.470934	standard
2.42939	0.467259	standard
2.43608	0.458915	standard
2.43732	0.456315	standard
3.35064	0.772207	standard
3.35235	0.775519	standard
3.36324	1.00215	standard
3.36495	0.999212	standard
3.44712	0.90759	standard
3.45088	0.908756	standard
3.45971	0.70389	standard
3.46347	0.70177	standard
4.3265	0.783674	standard
4.33445	0.847309	standard
4.3368	0.847308	standard
4.34475	0.783676	standard
4.65022	0.308993	standard
4.65168	0.491664	standard
4.65567	0.827899	standard
4.65974	0.476371	standard
4.66129	0.305042	standard
2.1203	0.386002	standard
2.12436	0.392406	standard
2.12973	0.409055	standard
2.13325	0.636813	standard
2.13706	0.441267	standard
2.14242	0.427604	standard
2.14638	0.421093	standard
2.41524	0.498949	standard
2.41641	0.501777	standard
2.4225	0.521925	standard
2.42353	0.524644	standard
2.42795	0.483723	standard
2.42899	0.480365	standard
2.43519	0.471785	standard
2.43623	0.469442	standard
3.35133	0.780463	standard
3.35296	0.783567	standard
3.36284	1.00241	standard
3.36436	0.999775	standard
3.44781	0.904199	standard
3.45118	0.905702	standard
3.45922	0.716627	standard
3.46268	0.714172	standard
4.32739	0.788273	standard
4.33455	0.851253	standard
4.3367	0.851253	standard
4.34386	0.788275	standard
4.65068	0.306904	standard
4.65209	0.49114	standard
4.65568	0.829254	standard
4.65943	0.48914	standard
4.66065	0.318164	standard
2.12238	0.398176	standard
2.12575	0.404631	standard
2.13032	0.421035	standard
2.13332	0.648184	standard
2.13656	0.448785	standard
2.14103	0.435088	standard
2.1444	0.428198	standard
2.41682	0.507214	standard
2.41781	0.510044	standard
2.42299	0.533339	standard
2.42384	0.53614	standard
2.42753	0.487222	standard
2.42852	0.482855	standard
2.4337	0.488437	standard
2.43455	0.486085	standard
3.35242	0.819785	standard
3.35375	0.822447	standard
3.36214	1.00207	standard
3.36347	0.999708	standard
3.4488	0.909998	standard
3.45167	0.912048	standard
3.45852	0.749178	standard
3.46139	0.746394	standard
4.32858	0.806528	standard
4.33475	0.875251	standard
4.3365	0.875251	standard
4.34267	0.806528	standard
4.65147	0.31574	standard
4.65261	0.507486	standard
4.65568	0.829091	standard
4.65881	0.49244	standard
4.65989	0.325168	standard

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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

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