Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Tutorial

Web Services:

Mixture Simulation

Mol to jpg conversion

Simulations:

Simulation overview

Simulation: simulation_2

ALATIS cross link

Gateway cross link

Download simulation data

Download entry NMR-STAR

Download entry NMReDATA

External links:

pKa (R. Williams)

¹H NMR (Hans J. Reich)

L-proline

Simulation outputs:

	Parameter	Value
	Field strength	899.75(MHz)
	RMSD of the fit	0.05933
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
	pKa	1.95
	pKa	10.64
	Note 1	None

Sample description:

Compound	Type	Concentration
L-Proline	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

	9	10	11	12	15	13	14
9	2.01	-13.408	7.513	7.747	0	7.007	6.724
10	0	1.979	7.134	6.983	0	7.455	7.523
11	0	0	2.059	-13.545	6.596	0	0
12	0	0	0	2.338	8.816	0	0
15	0	0	0	0	4.12	0	0
13	0	0	0	0	0	3.328	-11.668
14	0	0	0	0	0	0	3.406

Spectra

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

PPM	Amplitude	Peak Type
1.95347	0.0637751	standard
1.96158	0.230079	standard
1.96836	0.208163	standard
1.96968	0.373056	standard
1.97644	0.611108	standard
1.97765	0.331005	standard
1.98451	0.853573	standard
1.98828	0.18724	standard
1.99247	0.633988	standard
1.99631	0.469104	standard
2.00049	0.223909	standard
2.00421	0.723709	standard
2.01217	0.579572	standard
2.0191	0.327854	standard
2.0198	0.341704	standard
2.02707	0.23418	standard
2.03464	0.104499	standard
2.04049	0.313209	standard
2.04789	0.429699	standard
2.04844	0.491067	standard
2.05561	0.649224	standard
2.06333	0.66929	standard
2.07062	0.552705	standard
2.07872	0.207556	standard
2.30341	0.00261445	standard
2.31751	0.243987	standard
2.32553	0.41599	standard
2.32718	0.301756	standard
2.33229	0.291463	standard
2.33355	0.320482	standard
2.33515	0.41059	standard
2.3402	0.369579	standard
2.34208	0.308634	standard
2.34334	0.291219	standard
2.34848	0.262003	standard
2.34995	0.359362	standard
2.35832	0.219089	standard
3.313	0.390257	standard
3.32097	0.623928	standard
3.32594	0.572185	standard
3.32895	0.427033	standard
3.33393	0.87138	standard
3.34193	0.559867	standard
3.39175	0.542102	standard
3.39924	0.69926	standard
3.39998	0.704	standard
3.40473	0.425735	standard
3.4075	0.579402	standard
3.41223	0.514246	standard
3.41295	0.513818	standard
3.42048	0.402137	standard
4.11171	0.958332	standard
4.119	1.00002	standard
4.12154	0.987492	standard
4.12875	0.938884	standard
1.52191	0.015247	standard
1.54938	0.022401	standard
1.64916	0.060327	standard
1.71462	0.092906	standard
1.79371	0.151371	standard
1.80759	0.15718	standard
1.8378	0.236779	standard
1.85352	0.246604	standard
1.90696	0.297691	standard
1.92608	0.241211	standard
2.00906	0.750062	standard
2.03918	0.778439	standard
2.05305	0.756574	standard
2.11694	0.68244	standard
2.14323	0.935248	standard
2.2318	0.659889	standard
2.27201	0.346641	standard
2.34505	0.272186	standard
2.41556	0.148403	standard
2.48149	0.0532692	standard
2.50717	0.104956	standard
2.57796	0.060219	standard
2.59064	0.058873	standard
2.68214	0.0419864	standard
2.79873	0.02054	standard
2.85775	0.017482	standard
2.90293	0.0211141	standard
2.91443	0.0208271	standard
2.93779	0.021165	standard
3.01213	0.0284261	standard
3.0684	0.032003	standard
3.20217	0.610628	standard
3.2597	0.183746	standard
3.30784	0.306895	standard
3.36658	1.0	standard
3.43972	0.167274	standard
3.479	0.168403	standard
3.50757	0.269792	standard
3.53708	0.306761	standard
3.5744	0.165345	standard
3.62803	0.054936	standard
3.71973	0.0137481	standard
3.74671	0.0132121	standard
3.76139	0.0121751	standard
3.79739	0.0157511	standard
3.83498	0.0198171	standard
3.88474	0.044835	standard
3.93798	0.285334	standard
3.98853	0.162957	standard
4.03395	0.0895522	standard
4.05756	0.10551	standard
4.07434	0.101723	standard
4.14277	0.433312	standard
4.17878	0.236073	standard
4.23613	0.107373	standard
4.32289	0.21532	standard
4.35859	0.0502305	standard
4.42752	0.00853713	standard
4.44339	0.00816613	standard
4.5027	0.00801413	standard
1.69209	0.0295511	standard
1.70514	0.0363704	standard
1.76288	0.074004	standard
1.7976	0.0808312	standard
1.82381	0.115129	standard
1.85624	0.195322	standard
1.88296	0.295235	standard
1.90202	0.294113	standard
1.92061	0.342085	standard
1.95166	0.461473	standard
1.96704	0.420913	standard
2.00297	0.643168	standard
2.02029	0.713601	standard
2.07255	0.999918	standard
2.10781	0.797547	standard
2.11439	0.77799	standard
2.13976	0.572647	standard
2.15689	0.338005	standard
2.19027	0.945223	standard
2.22532	0.232525	standard
2.25914	0.131608	standard
2.31752	0.226873	standard
2.33463	0.326562	standard
2.38217	0.0947085	standard
2.42538	0.123195	standard
2.44068	0.141439	standard
2.48607	0.108673	standard
2.52374	0.0279371	standard
2.55968	0.0702652	standard
2.61955	0.0166554	standard
2.63565	0.0224151	standard
2.65754	0.0185321	standard
2.66832	0.021429	standard
2.68797	0.0158101	standard
2.76079	0.00777312	standard
2.772	0.00889612	standard
3.03336	0.00902913	standard
3.05585	0.0231881	standard
3.09006	0.023137	standard
3.10586	0.0211542	standard
3.16329	0.0498109	standard
3.19444	0.0411676	standard
3.25493	0.611476	standard
3.28051	0.230624	standard
3.30087	0.276944	standard
3.358	1.00001	standard
3.37237	0.909242	standard
3.40405	0.19116	standard
3.42505	0.176294	standard
3.43386	0.176547	standard
3.45091	0.292544	standard
3.47305	0.41647	standard
3.54372	0.051188	standard
3.56655	0.046113	standard
3.62491	0.00915612	standard
3.6866	0.0117541	standard
3.82878	0.006808	standard
3.91403	0.0188665	standard
3.94468	0.0219261	standard
3.99647	0.354781	standard
4.05203	0.128144	standard
4.09336	0.139684	standard
4.13572	0.550688	standard
4.17092	0.173369	standard
4.20472	0.152193	standard
4.25312	0.277929	standard
4.30359	0.02561	standard
4.34143	0.0102353	standard
4.39737	0.00644613	standard
1.77421	0.0449162	standard
1.78112	0.0528986	standard
1.82033	0.102584	standard
1.86341	0.179456	standard
1.87452	0.160341	standard
1.89152	0.225432	standard
1.91118	0.302547	standard
1.91839	0.324393	standard
1.93814	0.390193	standard
1.95251	0.456688	standard
1.97527	0.658713	standard
1.99945	0.707705	standard
2.02049	0.714182	standard
2.03035	0.822657	standard
2.04509	0.434383	standard
2.06389	0.660965	standard
2.08301	0.760457	standard
2.10271	0.732126	standard
2.11535	0.575847	standard
2.13709	0.391077	standard
2.14651	0.428261	standard
2.1628	0.38997	standard
2.19498	0.27255	standard
2.20897	0.372766	standard
2.21575	0.366854	standard
2.26219	0.19207	standard
2.26956	0.202906	standard
2.30465	0.196047	standard
2.33152	0.400338	standard
2.35826	0.10591	standard
2.3898	0.15612	standard
2.41042	0.175912	standard
2.4385	0.180578	standard
2.47645	0.0305752	standard
2.49946	0.102958	standard
2.54102	0.0267053	standard
2.5576	0.036597	standard
2.57909	0.0394588	standard
2.59219	0.0255978	standard
2.64891	0.0091175	standard
2.66899	0.00890002	standard
3.10269	0.00853813	standard
3.12752	0.0388361	standard
3.14074	0.018492	standard
3.15258	0.0186183	standard
3.16361	0.0249541	standard
3.18769	0.0246011	standard
3.21004	0.0768534	standard
3.2399	0.045017	standard
3.27341	0.509329	standard
3.28751	0.624439	standard
3.3041	0.312214	standard
3.31281	0.344503	standard
3.3231	0.288998	standard
3.33185	0.303919	standard
3.35654	1.0	standard
3.37487	0.960771	standard
3.40091	0.23322	standard
3.42293	0.243252	standard
3.44326	0.533975	standard
3.46142	0.36971	standard
3.50108	0.055351	standard
3.52092	0.0772781	standard
3.5525	0.0164221	standard
3.56515	0.015505	standard
3.58328	0.015279	standard
3.61169	0.0243722	standard
3.90188	0.007069	standard
3.91645	0.00803304	standard
4.02675	0.440462	standard
4.05947	0.132101	standard
4.07798	0.104784	standard
4.103	0.233981	standard
4.11972	0.417212	standard
4.13288	0.510947	standard
4.16605	0.186197	standard
4.17941	0.203576	standard
4.19646	0.143285	standard
4.2191	0.348431	standard
4.26871	0.0278848	standard
4.30817	0.00797104	standard
1.80596	0.0558695	standard
1.8396	0.105221	standard
1.88179	0.198098	standard
1.89035	0.168131	standard
1.90311	0.218991	standard
1.92913	0.369993	standard
1.95476	0.509592	standard
1.97278	0.660823	standard
2.00177	0.838196	standard
2.02211	0.708891	standard
2.03138	0.797112	standard
2.04989	0.512416	standard
2.0606	0.490608	standard
2.07846	0.772499	standard
2.0977	0.442778	standard
2.12356	0.42913	standard
2.1334	0.59887	standard
2.15297	0.375698	standard
2.17282	0.193157	standard
2.1813	0.20854	standard
2.19558	0.129099	standard
2.21621	0.253324	standard
2.23612	0.308385	standard
2.27427	0.17978	standard
2.28567	0.0882892	standard
2.30602	0.189479	standard
2.32989	0.38922	standard
2.35212	0.106048	standard
2.37271	0.133575	standard
2.3828	0.145768	standard
2.40058	0.177915	standard
2.42338	0.183058	standard
2.45798	0.0329498	standard
2.47996	0.104708	standard
2.51698	0.0293521	standard
2.53257	0.0373765	standard
2.5503	0.0404051	standard
2.56095	0.0290466	standard
2.61315	0.00981402	standard
2.63501	0.00830223	standard
3.12501	0.00702425	standard
3.15137	0.040406	standard
3.1621	0.0222651	standard
3.16939	0.024952	standard
3.17847	0.0201414	standard
3.18894	0.02038	standard
3.20235	0.0276651	standard
3.22748	0.0851967	standard
3.24906	0.0398531	standard
3.28095	0.468293	standard
3.29938	0.560946	standard
3.31764	0.371588	standard
3.32829	0.30122	standard
3.35483	1.00003	standard
3.37726	0.898894	standard
3.39608	0.237283	standard
3.4016	0.240169	standard
3.42102	0.278366	standard
3.43241	0.503704	standard
3.45364	0.355688	standard
3.48725	0.0464042	standard
3.50564	0.085887	standard
3.54675	0.0157811	standard
3.5591	0.013207	standard
3.58696	0.03	standard
3.92341	0.008005	standard
4.03712	0.430794	standard
4.06332	0.127475	standard
4.08482	0.0974616	standard
4.11489	0.473142	standard
4.13205	0.457221	standard
4.16493	0.190855	standard
4.16879	0.188092	standard
4.18574	0.198438	standard
4.20788	0.340901	standard
4.25574	0.0269093	standard
4.27096	0.010641	standard
4.28301	0.00730013	standard
4.30299	0.005987	standard
1.82549	0.0667987	standard
1.85508	0.121252	standard
1.89591	0.228271	standard
1.90218	0.206588	standard
1.91266	0.247398	standard
1.92895	0.276033	standard
1.93978	0.392313	standard
1.96422	0.554129	standard
1.97501	0.836664	standard
2.00189	0.862331	standard
2.01272	0.725677	standard
2.03045	0.881071	standard
2.0451	0.545031	standard
2.05874	0.533236	standard
2.073	0.749996	standard
2.08691	0.364094	standard
2.09356	0.42743	standard
2.1017	0.361946	standard
2.11344	0.300217	standard
2.12793	0.422435	standard
2.14628	0.550415	standard
2.16178	0.220008	standard
2.17003	0.201438	standard
2.18417	0.0993212	standard
2.19411	0.0920866	standard
2.22443	0.354668	standard
2.2436	0.285597	standard
2.27633	0.210252	standard
2.30864	0.255251	standard
2.32933	0.427965	standard
2.34747	0.120465	standard
2.364	0.150127	standard
2.37651	0.160562	standard
2.39301	0.203216	standard
2.41247	0.205108	standard
2.44442	0.0417272	standard
2.46459	0.119492	standard
2.49844	0.0386219	standard
2.51279	0.0463262	standard
2.52763	0.0491797	standard
2.53704	0.0370956	standard
2.58507	0.0109091	standard
2.60812	0.00845816	standard
3.14261	0.006947	standard
3.1704	0.0507866	standard
3.18529	0.0256032	standard
3.19426	0.0274144	standard
3.20827	0.021427	standard
3.23841	0.105795	standard
3.25849	0.0421822	standard
3.28704	0.504738	standard
3.30773	0.595373	standard
3.31539	0.389747	standard
3.32285	0.361387	standard
3.332	0.328482	standard
3.35445	1.00002	standard
3.37747	0.885504	standard
3.42438	0.590136	standard
3.43951	0.278914	standard
3.44877	0.378198	standard
3.49406	0.103051	standard
3.53429	0.018949	standard
3.56763	0.041484	standard
3.92881	0.00507225	standard
3.9431	0.00606137	standard
4.04549	0.470982	standard
4.08167	0.0938849	standard
4.08977	0.103348	standard
4.11346	0.531914	standard
4.13107	0.490827	standard
4.16294	0.27067	standard
4.18145	0.21435	standard
4.19879	0.372053	standard
4.24483	0.0295653	standard
4.26362	0.011198	standard
1.84539	0.00718811	standard
1.88425	0.0173474	standard
1.91106	0.108608	standard
1.92619	0.140544	standard
1.94951	0.29044	standard
1.95865	0.326651	standard
1.9616	0.362817	standard
1.98446	0.718097	standard
1.99092	0.712097	standard
2.00446	0.711552	standard
2.00961	0.652307	standard
2.01439	0.628758	standard
2.01986	0.916753	standard
2.03652	0.502736	standard
2.04615	0.57401	standard
2.05786	0.174156	standard
2.0643	0.144037	standard
2.07513	0.420016	standard
2.08524	0.172096	standard
2.09273	0.0813701	standard
2.09875	0.0579764	standard
2.10676	0.238268	standard
2.11441	0.246837	standard
2.14612	0.129033	standard
2.21344	0.0222661	standard
2.22749	0.0826356	standard
2.23316	0.0620908	standard
2.2487	0.0181353	standard
2.259	0.111094	standard
2.27177	0.0790516	standard
2.27577	0.093768	standard
2.28701	0.247912	standard
2.29625	0.137142	standard
2.30423	0.20663	standard
2.31809	0.237817	standard
2.32534	0.261007	standard
2.33049	0.328933	standard
2.33708	0.180022	standard
2.34584	0.110579	standard
2.35643	0.146551	standard
2.36169	0.234804	standard
2.36872	0.23809	standard
2.37998	0.0960775	standard
2.38804	0.109469	standard
2.39965	0.14109	standard
2.41341	0.0220863	standard
2.42343	0.0487577	standard
2.43128	0.0850306	standard
2.46813	0.00738844	standard
3.2246	0.00583678	standard
3.25399	0.104357	standard
3.27054	0.0370865	standard
3.27539	0.047252	standard
3.28839	0.18119	standard
3.30029	0.0556263	standard
3.31236	0.434944	standard
3.32219	0.193036	standard
3.33025	0.1598	standard
3.3469	0.901366	standard
3.35001	0.772659	standard
3.36752	0.169244	standard
3.37501	0.219962	standard
3.3844	1.00004	standard
3.39728	0.146804	standard
3.40238	0.134315	standard
3.40889	0.206444	standard
3.41275	0.173394	standard
3.42196	0.405651	standard
3.44354	0.202691	standard
3.47268	0.0334086	standard
3.48026	0.109283	standard
4.08324	0.598742	standard
4.09533	0.0820062	standard
4.115	0.643397	standard
4.12607	0.43039	standard
4.14056	0.197938	standard
4.14357	0.190756	standard
4.15093	0.211105	standard
4.15903	0.405694	standard
4.18927	0.0223011	standard
4.19505	0.0148329	standard
4.20296	0.0059465	standard
1.89372	0.0183221	standard
1.90879	0.00795041	standard
1.91439	0.017604	standard
1.91884	0.0529553	standard
1.93774	0.179495	standard
1.94379	0.115171	standard
1.9513	0.196987	standard
1.962	0.491808	standard
1.96858	0.191495	standard
1.97439	0.59851	standard
1.98747	0.701633	standard
1.9963	0.926467	standard
2.00204	0.399703	standard
2.01018	0.95405	standard
2.01863	0.78838	standard
2.02337	0.619193	standard
2.0263	0.516489	standard
2.0285	0.525728	standard
2.03294	0.567885	standard
2.03918	0.373055	standard
2.04513	0.391219	standard
2.04901	0.404286	standard
2.05227	0.277358	standard
2.05579	0.146569	standard
2.05868	0.11865	standard
2.06243	0.0918282	standard
2.07017	0.602288	standard
2.09209	0.318646	standard
2.09586	0.382329	standard
2.11772	0.175758	standard
2.23448	0.00628639	standard
2.25277	0.0354858	standard
2.26116	0.0383161	standard
2.2663	0.021917	standard
2.26786	0.0228236	standard
2.27898	0.0851158	standard
2.28379	0.164827	standard
2.29443	0.0516355	standard
2.30325	0.348387	standard
2.30741	0.270966	standard
2.31341	0.169518	standard
2.32339	0.286383	standard
2.32776	0.346216	standard
2.33259	0.446963	standard
2.34071	0.140839	standard
2.34494	0.106395	standard
2.35249	0.320207	standard
2.35684	0.291595	standard
2.36222	0.10107	standard
2.3689	0.169081	standard
2.37426	0.201783	standard
2.37909	0.157303	standard
2.38568	0.0276528	standard
2.39296	0.025174	standard
2.39995	0.149243	standard
2.43609	0.0041254	standard
3.25633	0.0060515	standard
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2.07515	0.210761	standard
2.32103	0.251757	standard
2.32745	0.360308	standard
2.32782	0.372806	standard
2.32896	0.302363	standard
2.33317	0.285625	standard
2.33425	0.323849	standard
2.3354	0.37647	standard
2.33582	0.364333	standard
2.33962	0.343151	standard
2.33999	0.349779	standard
2.34118	0.309589	standard
2.34226	0.293532	standard
2.34649	0.271261	standard
2.34761	0.343314	standard
2.34798	0.331098	standard
2.35448	0.22838	standard
3.31575	0.40823	standard
3.32229	0.674819	standard
3.32636	0.55855	standard
3.32886	0.438279	standard
3.3329	0.881483	standard
3.33947	0.544115	standard
3.39417	0.543565	standard
3.40034	0.702419	standard
3.40087	0.700578	standard
3.40477	0.442789	standard
3.40709	0.560772	standard
3.41095	0.539475	standard
3.41148	0.536074	standard
3.41766	0.419787	standard
4.11325	0.966673	standard
4.1192	1.00004	standard
4.12128	0.999962	standard
4.12722	0.957665	standard
1.9617	0.0797442	standard
1.96734	0.26996	standard
1.97209	0.216634	standard
1.97295	0.451655	standard
1.97768	0.560974	standard
1.97844	0.375876	standard
1.98325	0.777587	standard
1.98878	0.545539	standard
1.99455	0.259213	standard
2.0004	0.411522	standard
2.00582	0.655406	standard
2.01108	0.526189	standard
2.01618	0.371018	standard
2.01663	0.33342	standard
2.0218	0.24335	standard
2.02716	0.104962	standard
2.04603	0.289894	standard
2.05157	0.519966	standard
2.05658	0.653034	standard
2.06202	0.648011	standard
2.06706	0.51449	standard
2.07267	0.212574	standard
2.32351	0.248249	standard
2.329	0.354314	standard
2.32933	0.365775	standard
2.33026	0.301666	standard
2.33387	0.284583	standard
2.33475	0.330211	standard
2.33568	0.376618	standard
2.33602	0.364179	standard
2.33931	0.340233	standard
2.33965	0.35179	standard
2.34059	0.311334	standard
2.34147	0.298829	standard
2.3451	0.278034	standard
2.34599	0.338629	standard
2.34637	0.320019	standard
2.3519	0.234035	standard
3.31768	0.428703	standard
3.32319	0.682254	standard
3.32665	0.543928	standard
3.32878	0.451082	standard
3.3322	0.876183	standard
3.33771	0.538966	standard
3.39586	0.529997	standard
3.40103	0.665802	standard
3.40158	0.656167	standard
3.40486	0.453764	standard
3.40679	0.54638	standard
3.41006	0.545397	standard
3.41057	0.543898	standard
3.41577	0.428386	standard
4.11434	0.963749	standard
4.1194	1.00006	standard
4.12108	1.00003	standard
4.12614	0.963747	standard

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