Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

D-ornithine

Simulation outputs:

InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01975
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
Note 1 higher field

Sample description:

Compound Type Concentration
D-Ornithine 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 12 13 16 14 15
10 1.94 -9.401 9.332 2.317 0 7.581 7.581
11 0 1.921 7.209 9.317 0 7.581 7.581
12 0 0 1.815 -13.403 6.361 0 0
13 0 0 0 1.735 6.361 0 0
16 0 0 0 0 3.776 0 0
14 0 0 0 0 0 3.043 -12.4
15 0 0 0 0 0 0 3.043

Spectra

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

Help

To zoom into a region, draw a box around it.
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Hover over the x/y-axis hold down left-button to move around the spectra.
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PPM Amplitude Peak Type
0.0421592 standard
0.0489208 standard
0.0550433 standard
0.0650924 standard
0.0669798 standard
0.0843631 standard
0.10918 standard
0.0827036 standard
0.111943 standard
0.103883 standard
0.114658 standard
0.120409 standard
0.112771 standard
0.121089 standard
0.102399 standard
0.106275 standard
0.0755012 standard
0.134031 standard
0.107582 standard
0.133934 standard
0.167553 standard
0.0805864 standard
0.158564 standard
0.0535384 standard
0.100801 standard
0.0678021 standard
0.022089 standard
0.0603055 standard
0.0785259 standard
0.151983 standard
0.224154 standard
0.22119 standard
0.345024 standard
0.296084 standard
0.14961 standard
0.10948 standard
0.0695798 standard
0.017094 standard
0.00880658 standard
0.507175 standard
1.00015 standard
0.5057 standard
0.256867 standard
0.504137 standard
0.257375 standard
0.0231301 standard
0.0293031 standard
0.0667011 standard
0.562952 standard
0.84941 standard
1.0 standard
0.270048 standard
0.0856141 standard
0.081483 standard
0.0403051 standard
0.0121771 standard
0.0137291 standard
0.0220421 standard
0.075642 standard
0.279239 standard
0.298237 standard
0.542711 standard
0.288476 standard
0.283084 standard
0.156944 standard
0.131365 standard
0.0381051 standard
0.134491 standard
0.119507 standard
0.304031 standard
0.122519 standard
0.132141 standard
0.0404201 standard
0.097406 standard
0.500281 standard
1.0 standard
0.938407 standard
0.564688 standard
0.279881 standard
0.213936 standard
0.102066 standard
0.0655341 standard
0.0803871 standard
0.0452821 standard
0.00690612 standard
0.0117981 standard
0.0158581 standard
0.0172221 standard
0.369197 standard
0.256407 standard
0.639418 standard
0.362796 standard
0.226889 standard
0.00729813 standard
0.0106881 standard
0.0102291 standard
0.165202 standard
0.248714 standard
0.372896 standard
0.182622 standard
0.016511 standard
0.065692 standard
0.12372 standard
0.193455 standard
0.342314 standard
0.361693 standard
0.583698 standard
1.0 standard
0.834356 standard
0.570059 standard
0.340507 standard
0.255137 standard
0.197377 standard
0.146618 standard
0.0910006 standard
0.0577274 standard
0.0103251 standard
0.0125781 standard
0.45439 standard
0.271575 standard
0.769321 standard
0.318415 standard
0.0171501 standard
0.00836313 standard
0.0108161 standard
0.199637 standard
0.428596 standard
0.246748 standard
0.021297 standard
0.0943525 standard
0.152368 standard
0.247415 standard
0.383981 standard
0.435302 standard
0.601671 standard
1.0 standard
0.844382 standard
0.657992 standard
0.440274 standard
0.394561 standard
0.265498 standard
0.235046 standard
0.198833 standard
0.104745 standard
0.074041 standard
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0.00844113 standard
0.0129071 standard
0.575565 standard
0.254009 standard
0.931408 standard
0.633357 standard
0.406224 standard
0.020836 standard
0.00929713 standard
0.0108961 standard
0.24384 standard
0.525949 standard
0.313547 standard
0.00698712 standard
0.0256712 standard
0.111388 standard
0.162333 standard
0.280752 standard
0.400376 standard
0.455582 standard
0.919717 standard
0.885049 standard
0.67089 standard
0.493463 standard
0.424654 standard
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0.256587 standard
0.229509 standard
0.108827 standard
0.0834442 standard
0.0116641 standard
0.0205071 standard
0.642223 standard
0.245295 standard
1.00001 standard
0.452645 standard
0.00912313 standard
0.263562 standard
0.572646 standard
0.344257 standard
0.0204551 standard
0.038616 standard
0.0376591 standard
0.037865 standard
0.141421 standard
0.3552 standard
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0.240338 standard
0.224622 standard
0.365015 standard
0.0969966 standard
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0.415809 standard
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0.104018 standard
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1.00006 standard
0.455883 standard
0.253321 standard
0.54025 standard
0.301536 standard
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0.0442825 standard
0.0494825 standard
0.120206 standard
0.160039 standard
0.163637 standard
0.259428 standard
0.260734 standard
0.148084 standard
0.138802 standard
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0.171504 standard
0.118325 standard
0.115173 standard
0.110321 standard
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0.325838 standard
0.216596 standard
0.449246 standard
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0.303671 standard
0.0891134 standard
0.0834642 standard
0.0753791 standard
0.0146045 standard
0.005137 standard
0.551323 standard
1.0 standard
0.485659 standard
0.262345 standard
0.516568 standard
0.272441 standard
0.00307508 standard
0.0366602 standard
0.0451561 standard
0.0493301 standard
0.0596326 standard
0.0619773 standard
0.112388 standard
0.123621 standard
0.128518 standard
0.126678 standard
0.1218 standard
0.140683 standard
0.112768 standard
0.157021 standard
0.145197 standard
0.117113 standard
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0.186808 standard
0.0721902 standard
0.163233 standard
0.0456905 standard
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0.16104 standard
0.0873551 standard
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0.006686 standard
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1.0005 standard
0.496122 standard
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0.260615 standard
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0.0843477 standard
0.109162 standard
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0.10386 standard
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0.075467 standard
0.13401 standard
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0.167514 standard
0.0805843 standard
0.15856 standard
0.0532645 standard
0.10078 standard
0.0674267 standard
0.0220869 standard
0.060298 standard
0.078507 standard
0.151901 standard
0.223766 standard
0.222185 standard
0.345119 standard
0.297086 standard
0.149611 standard
0.111376 standard
0.0696691 standard
0.017078 standard
0.00882526 standard
0.506977 standard
1.00015 standard
0.505693 standard
0.256627 standard
0.504137 standard
0.257371 standard
0.046252 standard
0.0522224 standard
0.0568427 standard
0.0767222 standard
0.0771448 standard
0.0846554 standard
0.10409 standard
0.0855933 standard
0.108372 standard
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0.108135 standard
0.12257 standard
0.116635 standard
0.111487 standard
0.0969063 standard
0.0959213 standard
0.00804133 standard
0.0712649 standard
0.128831 standard
0.102945 standard
0.134577 standard
0.158287 standard
0.0861264 standard
0.155891 standard
0.0587786 standard
0.09993 standard
0.0661431 standard
0.0222457 standard
0.0631271 standard
0.0750928 standard
0.244934 standard
0.103483 standard
0.343132 standard
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0.120609 standard
0.274476 standard
0.148239 standard
0.147822 standard
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0.0609039 standard
0.0728767 standard
0.0186593 standard
0.0111179 standard
0.506331 standard
1.00099 standard
0.50636 standard
0.256865 standard
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0.0496576 standard
0.0551044 standard
0.0593569 standard
0.0919092 standard
0.0833826 standard
0.102959 standard
0.0912125 standard
0.108537 standard
0.0946944 standard
0.105776 standard
0.133524 standard
0.105473 standard
0.0936002 standard
0.091716 standard
0.00512264 standard
0.0698105 standard
0.124114 standard
0.099497 standard
0.135271 standard
0.149927 standard
0.0905778 standard
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0.0623741 standard
0.0997369 standard
0.065325 standard
0.0227628 standard
0.0662545 standard
0.0740592 standard
0.201205 standard
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0.175906 standard
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0.139451 standard
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0.0865963 standard
0.0838441 standard
0.0645775 standard
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0.0201017 standard
0.013567 standard
0.506087 standard
1.00045 standard
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0.256242 standard
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0.0511869 standard
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0.14185 standard
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0.00426069 standard
0.0695277 standard
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0.0922406 standard
0.152652 standard
0.0638056 standard
0.0992304 standard
0.065071 standard
0.0231046 standard
0.0676761 standard
0.0738764 standard
0.191966 standard
0.124703 standard
0.225572 standard
0.246391 standard
0.177147 standard
0.175807 standard
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0.139781 standard
0.15696 standard
0.0818444 standard
0.0788056 standard
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0.0145893 standard
0.506764 standard
1.00051 standard
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0.256333 standard
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0.104221 standard
0.0848468 standard
0.102425 standard
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0.110989 standard
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0.103647 standard
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0.101601 standard
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0.00359245 standard
0.0690055 standard
0.121958 standard
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0.13592 standard
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0.0652532 standard
0.101166 standard
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0.0693852 standard
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0.169359 standard
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0.0418332 standard
0.0214116 standard
0.0155926 standard
0.506264 standard
1.00022 standard
0.506002 standard
0.25581 standard
0.502144 standard
0.25592 standard
0.0541624 standard
0.0581481 standard
0.0635121 standard
0.112749 standard
0.084395 standard
0.101492 standard
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0.092883 standard
0.10255 standard
0.157094 standard
0.0987706 standard
0.0897085 standard
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0.119929 standard
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0.1356 standard
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0.08122 standard
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0.045641 standard
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0.505648 standard
1.0 standard
0.505406 standard
0.25597 standard
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1.0 standard
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0.120254 standard
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1.0 standard
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0.125191 standard
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0.0677236 standard
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1.0 standard
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0.0263341 standard
0.0225396 standard
0.506796 standard
1.0 standard
0.503638 standard
0.256086 standard
0.502236 standard
0.255771 standard
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