Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

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)

Malic-acid

Simulation outputs:

InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01153
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
pKa 3.40
pKa 5.11
Note 1 None

Sample description:

Compound Type Concentration
DL-Malic 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

10 11 12
10 2.335 -15.404 10.298
11 0 2.64 2.991
12 0 0 4.271

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.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
2.30816 0.761362 standard
2.3288 0.784226 standard
2.339 0.947112 standard
2.35963 0.929144 standard
2.62272 0.99481 standard
2.62869 1.00045 standard
2.65357 0.822771 standard
2.65943 0.816705 standard
4.25781 0.911759 standard
4.26378 0.920437 standard
4.27843 0.922503 standard
4.2843 0.913956 standard
1.92676 0.10189 standard
2.15463 0.082893 standard
2.31072 0.589764 standard
2.49208 0.786049 standard
2.53765 1.0 standard
2.59181 0.902348 standard
2.87337 0.134615 standard
2.97646 0.058487 standard
3.77983 0.0172321 standard
4.11514 0.47012 standard
4.21867 0.424857 standard
4.34219 0.375047 standard
4.44565 0.335802 standard
2.07609 0.186115 standard
2.23522 0.174102 standard
2.33247 0.702236 standard
2.49205 1.0 standard
2.52707 0.888564 standard
2.58983 0.909989 standard
2.78432 0.219101 standard
2.84611 0.149023 standard
4.16482 0.561477 standard
4.22667 0.530037 standard
4.32363 0.482073 standard
4.38559 0.44825 standard
2.1472 0.280581 standard
2.26972 0.281679 standard
2.3396 0.813899 standard
2.46201 0.98754 standard
2.55034 0.896534 standard
2.59356 1.00001 standard
2.74271 0.321182 standard
2.7859 0.259107 standard
4.19059 0.666375 standard
4.23381 0.644018 standard
4.31293 0.594736 standard
4.35616 0.562807 standard
2.17011 0.314425 standard
2.28001 0.321947 standard
2.34118 0.828292 standard
2.45099 0.973272 standard
2.55838 0.904268 standard
2.59585 1.00002 standard
2.72942 0.356705 standard
2.76688 0.294834 standard
4.19932 0.675415 standard
4.2368 0.667843 standard
4.30897 0.621056 standard
4.34645 0.591061 standard
2.18825 0.343471 standard
2.28782 0.358434 standard
2.34217 0.839384 standard
2.44166 0.96665 standard
2.56512 0.925411 standard
2.59813 1.00002 standard
2.71901 0.389681 standard
2.75202 0.334288 standard
4.20625 0.693856 standard
4.23938 0.688787 standard
4.3057 0.644756 standard
4.33873 0.62698 standard
2.26561 0.555678 standard
2.31662 0.593624 standard
2.34256 0.906912 standard
2.39355 0.955031 standard
2.59897 0.97855 standard
2.61415 1.0 standard
2.67593 0.614589 standard
2.69121 0.592117 standard
4.23833 0.821773 standard
4.25351 0.825845 standard
4.28929 0.784865 standard
4.30448 0.780148 standard
2.28971 0.668864 standard
2.32385 0.68541 standard
2.34098 0.939091 standard
2.37521 0.930105 standard
2.61174 0.989323 standard
2.62172 1.00011 standard
2.66311 0.720686 standard
2.67309 0.709133 standard
4.24911 0.858471 standard
4.25909 0.866763 standard
4.28332 0.866746 standard
4.2933 0.858471 standard
2.30132 0.724714 standard
2.32702 0.745097 standard
2.33989 0.943603 standard
2.36549 0.929107 standard
2.61856 0.993096 standard
2.626 1.00041 standard
2.65705 0.781665 standard
2.66448 0.773758 standard
4.25455 0.891151 standard
4.26198 0.899663 standard
4.28023 0.899656 standard
4.28766 0.891151 standard
2.30826 0.761524 standard
2.3288 0.784366 standard
2.339 0.947225 standard
2.35953 0.929272 standard
2.62272 0.994812 standard
2.62869 1.00045 standard
2.65357 0.82282 standard
2.65943 0.816757 standard
4.25781 0.911782 standard
4.26378 0.920457 standard
4.27843 0.922522 standard
4.2843 0.913979 standard
2.31272 0.785076 standard
2.32989 0.808871 standard
2.3384 0.946602 standard
2.35557 0.926919 standard
2.62559 0.995846 standard
2.63048 1.00049 standard
2.65118 0.845984 standard
2.65617 0.840883 standard
4.25998 0.923511 standard
4.26497 0.932366 standard
4.27714 0.932364 standard
4.28213 0.923511 standard
2.31599 0.804211 standard
2.33068 0.829199 standard
2.33791 0.948612 standard
2.35269 0.927208 standard
2.62757 0.996421 standard
2.63177 1.00048 standard
2.64959 0.868462 standard
2.65379 0.864057 standard
4.26157 0.936592 standard
4.26577 0.945355 standard
4.27624 0.942438 standard
4.28055 0.933494 standard
2.31718 0.811304 standard
2.33098 0.835909 standard
2.33781 0.948058 standard
2.3515 0.926832 standard
2.62846 0.996643 standard
2.63237 1.00049 standard
2.64899 0.876678 standard
2.6529 0.872507 standard
4.26226 0.940896 standard
4.26617 0.949727 standard
4.27594 0.949726 standard
4.27985 0.940896 standard
2.31837 0.819669 standard
2.33117 0.844202 standard
2.33761 0.949879 standard
2.35051 0.928389 standard
2.62915 0.996729 standard
2.63287 1.00046 standard
2.64839 0.883908 standard
2.65211 0.879872 standard
4.26275 0.944457 standard
4.26647 0.953365 standard
4.27564 0.953363 standard
4.27936 0.944457 standard
2.32016 0.831616 standard
2.33167 0.857282 standard
2.33731 0.952022 standard
2.34872 0.929281 standard
2.63034 0.996961 standard
2.63366 1.00044 standard
2.6475 0.899894 standard
2.65072 0.896216 standard
4.26364 0.950703 standard
4.26697 0.959706 standard
4.27514 0.963629 standard
4.27837 0.954865 standard
2.32095 0.835841 standard
2.33177 0.860593 standard
2.33722 0.950569 standard
2.34803 0.928428 standard
2.63083 0.997117 standard
2.63396 1.00046 standard
2.6471 0.901318 standard
2.65023 0.897716 standard
4.26404 0.953436 standard
4.26717 0.962349 standard
4.27495 0.966587 standard
4.27797 0.957927 standard
2.32165 0.838556 standard
2.33197 0.863655 standard
2.33712 0.949261 standard
2.34734 0.926745 standard
2.63133 0.997244 standard
2.63426 1.00049 standard
2.6467 0.906065 standard
2.64963 0.902568 standard
4.26443 0.955885 standard
4.26737 0.964716 standard
4.27474 0.964715 standard
4.27768 0.955885 standard
2.32284 0.849125 standard
2.33226 0.874802 standard
2.33692 0.953247 standard
2.34624 0.929979 standard
2.63212 0.997228 standard
2.63486 1.00043 standard
2.6461 0.91421 standard
2.64884 0.910776 standard
4.26503 0.965001 standard
4.26766 0.973873 standard
4.27434 0.969069 standard
4.27709 0.959903 standard
2.32472 0.857613 standard
2.33266 0.884426 standard
2.33652 0.950832 standard
2.34446 0.92607 standard
2.63341 0.997571 standard
2.63565 1.00051 standard
2.64521 0.927024 standard
2.64746 0.923895 standard
4.26592 0.966583 standard
4.26816 0.975464 standard
4.27385 0.975464 standard
4.2761 0.966583 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