Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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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)

Glutaconic-acid

Simulation outputs:

InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01679
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+
Note 1 None

Sample description:

Compound Type Concentration
Glutaconic acid Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

12 13 10 11
12 3.07 -12.4 7.555 1.536
13 0 3.07 7.555 1.536
10 0 0 6.648 15.536
11 0 0 0 5.857

Spectra

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

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PPM Amplitude Peak Type
3.0606 0.992993 standard
3.06336 0.999889 standard
3.07572 1.00049 standard
3.07847 0.993587 standard
5.84098 0.468898 standard
5.87202 0.50686 standard
6.61771 0.214462 standard
6.63283 0.423464 standard
6.64833 0.386518 standard
6.66387 0.391976 standard
6.679 0.198441 standard
2.95479 0.893355 standard
2.99904 0.933218 standard
3.13484 1.0 standard
3.17917 0.997141 standard
5.57342 0.143339 standard
5.61848 0.271441 standard
5.66096 0.178708 standard
5.96052 0.420216 standard
6.00636 0.677173 standard
6.04825 0.386891 standard
6.32474 0.350733 standard
6.50367 0.562654 standard
6.68703 0.307511 standard
6.89186 0.223433 standard
7.07359 0.117164 standard
2.99378 0.923304 standard
3.01998 0.942908 standard
3.11682 1.0 standard
3.143 0.989143 standard
5.68117 0.193216 standard
5.70697 0.330162 standard
5.73227 0.211726 standard
5.93951 0.387145 standard
5.96569 0.615282 standard
5.99079 0.374725 standard
6.41857 0.295546 standard
6.54138 0.516925 standard
6.6675 0.33097 standard
6.80024 0.275719 standard
6.92375 0.138643 standard
3.013 0.93769 standard
3.03164 0.951164 standard
3.1062 1.0 standard
3.12479 0.987933 standard
5.73007 0.220972 standard
5.74809 0.364029 standard
5.76594 0.232413 standard
5.92399 0.370209 standard
5.94219 0.588539 standard
5.95988 0.362515 standard
6.47074 0.269651 standard
6.5639 0.490587 standard
6.65971 0.348258 standard
6.75804 0.304719 standard
6.85136 0.151589 standard
3.01936 0.945668 standard
3.03562 0.956828 standard
3.10241 1.00001 standard
3.11867 0.989532 standard
5.74572 0.231445 standard
5.76126 0.376762 standard
5.7769 0.240014 standard
5.91801 0.364214 standard
5.93386 0.578161 standard
5.94921 0.358684 standard
6.48898 0.261951 standard
6.57198 0.482158 standard
6.65741 0.354621 standard
6.7446 0.315451 standard
6.82776 0.156656 standard
3.02445 0.951302 standard
3.03897 0.96718 standard
3.09933 1.00002 standard
3.11378 0.990461 standard
5.75785 0.239342 standard
5.77162 0.387097 standard
5.78543 0.246663 standard
5.91295 0.359809 standard
5.92691 0.56952 standard
5.94055 0.354651 standard
6.50386 0.255794 standard
6.57873 0.475305 standard
6.65573 0.358927 standard
6.73404 0.323946 standard
6.80901 0.167907 standard
3.0471 0.99249 standard
3.05411 1.00002 standard
3.08476 0.999726 standard
3.09178 0.991947 standard
5.8095 0.277264 standard
5.81609 0.440513 standard
5.8225 0.281537 standard
5.88734 0.34151 standard
5.89374 0.535899 standard
5.90006 0.339624 standard
6.57358 0.227856 standard
6.61126 0.447734 standard
6.64993 0.380006 standard
6.68892 0.369221 standard
6.7266 0.187787 standard
3.05466 0.992918 standard
3.05924 1.00015 standard
3.07973 0.997042 standard
3.08437 0.990012 standard
5.82585 0.288589 standard
5.83007 0.454808 standard
5.83432 0.289908 standard
5.87759 0.32968 standard
5.88184 0.517765 standard
5.88606 0.328458 standard
6.59787 0.219702 standard
6.62306 0.433118 standard
6.64889 0.383413 standard
6.67483 0.380825 standard
6.70002 0.19307 standard
3.05836 0.988726 standard
3.06183 0.995742 standard
3.07725 1.0 standard
3.08066 0.992601 standard
5.83376 0.293368 standard
5.83691 0.462167 standard
5.84009 0.294432 standard
5.87251 0.324253 standard
5.87569 0.509378 standard
5.87885 0.323259 standard
6.61027 0.216002 standard
6.62916 0.426503 standard
6.64846 0.380954 standard
6.66794 0.387212 standard
6.68683 0.19603 standard
3.0606 0.992999 standard
3.06336 0.999892 standard
3.07572 1.0005 standard
3.07847 0.993594 standard
5.84098 0.468915 standard
5.84341 0.29956 standard
5.87202 0.506866 standard
6.61771 0.214481 standard
6.63283 0.423501 standard
6.64833 0.386543 standard
6.66387 0.392021 standard
6.679 0.198462 standard
3.06211 0.993294 standard
3.06443 1.00029 standard
3.0747 1.00029 standard
3.07701 0.993294 standard
5.84159 0.300248 standard
5.84366 0.474575 standard
5.86743 0.320494 standard
5.86954 0.503598 standard
5.87163 0.319667 standard
6.62277 0.21349 standard
6.63531 0.421382 standard
6.64823 0.37783 standard
6.6612 0.395108 standard
6.67374 0.200116 standard
3.06318 0.993545 standard
3.06513 1.0001 standard
3.07399 1.0001 standard
3.07594 0.993545 standard
5.84554 0.485317 standard
5.86578 0.308915 standard
5.86776 0.487074 standard
5.86952 0.316252 standard
6.62634 0.211637 standard
6.6371 0.406589 standard
6.64814 0.383643 standard
6.65926 0.407171 standard
6.67007 0.200386 standard
3.06357 0.98596 standard
3.06544 0.992757 standard
3.07369 1.00003 standard
3.0755 0.991511 standard
5.84628 0.484432 standard
5.86696 0.489869 standard
5.86872 0.31209 standard
6.62773 0.211013 standard
6.63784 0.407006 standard
6.64814 0.379877 standard
6.65852 0.405994 standard
6.66858 0.200613 standard
3.06397 0.993558 standard
3.06564 1.00001 standard
3.07337 0.985028 standard
3.07517 0.978109 standard
5.84692 0.482081 standard
5.84859 0.298641 standard
5.86637 0.489635 standard
6.62901 0.210056 standard
6.63844 0.405674 standard
6.64814 0.374979 standard
6.65787 0.405564 standard
6.66729 0.200296 standard
3.06454 0.976359 standard
3.06616 0.983562 standard
3.07298 1.00006 standard
3.07447 0.993387 standard
5.84801 0.481962 standard
5.84955 0.297132 standard
5.86527 0.485552 standard
5.86683 0.305131 standard
6.6311 0.209817 standard
6.63953 0.406429 standard
6.6481 0.379316 standard
6.65678 0.406287 standard
6.66511 0.201233 standard
3.06484 0.993626 standard
3.06625 1.00011 standard
3.07276 0.982505 standard
3.07429 0.975463 standard
5.84851 0.485814 standard
5.86488 0.489384 standard
6.63199 0.209303 standard
6.63992 0.405745 standard
6.6481 0.375674 standard
6.65629 0.405653 standard
6.66422 0.201082 standard
3.06514 0.993742 standard
3.06645 1.00014 standard
3.07267 1.00014 standard
3.07398 0.993742 standard
5.84891 0.483105 standard
5.85026 0.302458 standard
5.86313 0.302458 standard
5.86449 0.483105 standard
6.63278 0.204283 standard
6.64032 0.404 standard
6.64811 0.370974 standard
6.65589 0.404 standard
6.66343 0.204284 standard
3.06552 0.993948 standard
3.06676 1.00074 standard
3.07236 1.00074 standard
3.0736 0.993948 standard
5.8496 0.483485 standard
5.85091 0.29885 standard
5.86379 0.487955 standard
6.63417 0.206059 standard
6.64101 0.407519 standard
6.64806 0.381548 standard
6.65515 0.40551 standard
6.66204 0.205978 standard
3.06611 0.995519 standard
3.06717 1.00229 standard
3.07195 1.00229 standard
3.07302 0.995519 standard
5.8508 0.495434 standard
5.86175 0.311609 standard
5.8627 0.489267 standard
5.86364 0.310906 standard
6.63625 0.207238 standard
6.6421 0.410036 standard
6.64806 0.373991 standard
6.65401 0.410036 standard
6.65986 0.207238 standard
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