Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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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)

L-Aspartic acid

Simulation outputs:

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01436
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Note 1 Oscar Li

Sample description:

Compound Type Concentration
L-Aspartate 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 2.801 -17.313 3.471
11 0 2.673 8.864
12 0 0 3.886

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
2.64926 0.611828 standard
2.66394 0.61097 standard
2.67812 0.943795 standard
2.6928 0.948346 standard
2.78567 0.988769 standard
2.79147 1.00023 standard
2.81453 0.646855 standard
2.82033 0.63449 standard
3.87582 0.823565 standard
3.88173 0.842246 standard
3.89049 0.843662 standard
3.8963 0.825227 standard
2.19623 0.0181341 standard
2.62792 0.423058 standard
2.68178 0.455001 standard
2.80749 1.0 standard
3.11271 0.0346611 standard
3.44002 0.0152011 standard
3.74522 0.290656 standard
3.87069 0.261387 standard
3.92506 0.240362 standard
4.05081 0.178867 standard
2.36825 0.034231 standard
2.49339 0.0236231 standard
2.65639 0.469674 standard
2.71027 0.510858 standard
2.7854 1.0 standard
2.99802 0.048297 standard
3.07779 0.0150192 standard
3.57174 0.0105611 standard
3.78902 0.313938 standard
3.86965 0.296294 standard
3.91296 0.277668 standard
3.99367 0.226119 standard
2.45223 0.0686001 standard
2.54863 0.0501758 standard
2.66843 0.637329 standard
2.72617 0.722371 standard
2.76591 1.0 standard
2.78168 0.969004 standard
2.9419 0.0836138 standard
2.99938 0.038258 standard
3.81212 0.428482 standard
3.87002 0.411129 standard
3.908 0.389597 standard
3.96584 0.334786 standard
2.47969 0.085158 standard
2.5664 0.0645917 standard
2.67195 0.677726 standard
2.73209 0.805712 standard
2.75872 1.00001 standard
2.78101 0.934156 standard
2.92358 0.101208 standard
2.97366 0.0522426 standard
3.82005 0.458621 standard
3.87036 0.443112 standard
3.90639 0.420767 standard
3.95672 0.368188 standard
2.5014 0.095702 standard
2.58034 0.0751782 standard
2.67441 0.664996 standard
2.7375 0.87699 standard
2.75267 1.00002 standard
2.78021 0.865837 standard
2.90922 0.111579 standard
2.95337 0.063505 standard
3.82639 0.453426 standard
3.87082 0.440704 standard
3.90504 0.419258 standard
3.94949 0.372062 standard
2.59462 0.271431 standard
2.63688 0.260165 standard
2.6812 0.869865 standard
2.72336 0.979912 standard
2.76169 0.940553 standard
2.78102 1.00009 standard
2.84817 0.298479 standard
2.86749 0.248921 standard
3.85573 0.641104 standard
3.87509 0.649133 standard
3.89793 0.626223 standard
3.91729 0.59815 standard
2.62308 0.399512 standard
2.65184 0.401286 standard
2.6807 0.908752 standard
2.70956 0.975585 standard
2.77259 0.968373 standard
2.78481 1.00017 standard
2.83031 0.432529 standard
2.84252 0.399018 standard
3.86573 0.723253 standard
3.87796 0.735244 standard
3.89456 0.703329 standard
3.90679 0.689927 standard
2.63647 0.498932 standard
2.65829 0.48845 standard
2.67971 0.936507 standard
2.70163 0.952405 standard
2.77883 0.980026 standard
2.78779 1.00019 standard
2.82207 0.525934 standard
2.83103 0.504284 standard
3.87078 0.758994 standard
3.87975 0.777003 standard
3.89258 0.776967 standard
3.90155 0.758994 standard
2.6442 0.563519 standard
2.66176 0.558936 standard
2.67882 0.941619 standard
2.69637 0.950566 standard
2.78279 0.985345 standard
2.78988 1.00021 standard
2.81751 0.595577 standard
2.82449 0.57966 standard
3.87385 0.79811 standard
3.88084 0.815868 standard
3.89139 0.815849 standard
3.89838 0.79811 standard
2.64926 0.611761 standard
2.66394 0.610902 standard
2.67812 0.943775 standard
2.6928 0.948327 standard
2.78567 0.988765 standard
2.79147 1.00023 standard
2.81453 0.646797 standard
2.82033 0.634429 standard
3.87582 0.823536 standard
3.88173 0.842224 standard
3.89049 0.84364 standard
3.8963 0.825199 standard
2.65283 0.649362 standard
2.66543 0.65104 standard
2.67753 0.945267 standard
2.69012 0.946829 standard
2.78775 0.991029 standard
2.79266 1.00024 standard
2.81244 0.685882 standard
2.81746 0.675833 standard
3.87731 0.844928 standard
3.88233 0.863666 standard
3.88989 0.863659 standard
3.89492 0.844927 standard
2.65422 0.666119 standard
2.66592 0.668671 standard
2.67723 0.946956 standard
2.68903 0.947406 standard
2.78854 0.991826 standard
2.79316 1.00023 standard
2.81165 0.704466 standard
2.81627 0.695333 standard
3.8779 0.856008 standard
3.88253 0.874768 standard
3.8896 0.872894 standard
3.89432 0.853843 standard
2.65541 0.680459 standard
2.66642 0.683781 standard
2.67703 0.947716 standard
2.68804 0.947253 standard
2.78933 0.992519 standard
2.79366 1.00024 standard
2.81095 0.719825 standard
2.81528 0.711422 standard
3.8784 0.864116 standard
3.88273 0.882863 standard
3.8894 0.882858 standard
3.89373 0.864116 standard
2.65739 0.70517 standard
2.66721 0.70974 standard
2.67663 0.948697 standard
2.68645 0.946705 standard
2.79062 0.993611 standard
2.79445 1.00024 standard
2.80976 0.744178 standard
2.81369 0.736859 standard
3.87919 0.875428 standard
3.88313 0.895002 standard
3.889 0.894998 standard
3.89294 0.875428 standard
2.65829 0.716319 standard
2.66751 0.721342 standard
2.67644 0.949421 standard
2.68576 0.946802 standard
2.79111 0.994061 standard
2.79475 1.00024 standard
2.80936 0.757698 standard
2.813 0.750941 standard
3.87958 0.884012 standard
3.88323 0.902761 standard
3.8889 0.902757 standard
3.89254 0.884012 standard
2.65898 0.725713 standard
2.66781 0.731065 standard
2.67634 0.949358 standard
2.68516 0.946319 standard
2.79161 0.994439 standard
2.79505 1.00025 standard
2.80886 0.765788 standard
2.81241 0.75935 standard
3.87988 0.88669 standard
3.88343 0.9066 standard
3.8887 0.906597 standard
3.89225 0.88669 standard
2.66027 0.743696 standard
2.6683 0.749791 standard
2.67604 0.950816 standard
2.68407 0.946854 standard
2.7924 0.995042 standard
2.79555 1.00024 standard
2.80817 0.786664 standard
2.81132 0.780962 standard
3.88047 0.899254 standard
3.88362 0.918533 standard
3.8885 0.918531 standard
3.89165 0.899254 standard
2.66225 0.771174 standard
2.6691 0.778562 standard
2.67554 0.951751 standard
2.68239 0.946257 standard
2.79379 0.995875 standard
2.79644 1.00024 standard
2.80708 0.816097 standard
2.80973 0.811292 standard
3.88137 0.914753 standard
3.88402 0.934826 standard
3.8881 0.934825 standard
3.89076 0.914753 standard
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