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)

Trans-2-3-dimethylacrylic-acid

Simulation outputs:

InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01447
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
Note 1 None

Sample description:

Compound Type Concentration
trans-2,3-dimethylacrylic 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

8 9 10 14 11 12 13
8 1.71 -14.9 -14.9 7.05 1.028 1.028 1.028
9 0 1.71 -14.9 7.05 1.028 1.028 1.028
10 0 0 1.71 7.05 1.028 1.028 1.028
14 0 0 0 6.443 1.634 1.634 1.634
11 0 0 0 0 1.75 -14.9 -14.9
12 0 0 0 0 0 1.75 -14.9
13 0 0 0 0 0 0 1.75

Spectra

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

Help

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PPM Amplitude Peak Type
1.70195 0.585086 standard
1.70338 0.609975 standard
1.71606 0.587399 standard
1.71746 0.61663 standard
1.74977 1.00002 standard
6.42051 0.0433479 standard
6.42369 0.0451412 standard
6.42704 0.0285591 standard
6.43458 0.123828 standard
6.43775 0.124808 standard
6.44054 0.0655541 standard
6.44579 0.065416 standard
6.44866 0.1241 standard
6.45181 0.123667 standard
6.45947 0.028589 standard
6.46272 0.0453396 standard
6.46586 0.0434704 standard
1.63072 0.358142 standard
1.78191 1.0 standard
6.12787 0.0134481 standard
6.16527 0.0207721 standard
6.19165 0.0201171 standard
6.29773 0.03432 standard
6.36096 0.0570753 standard
6.40738 0.0378021 standard
6.47984 0.04343 standard
6.5517 0.0506043 standard
6.67627 0.0203141 standard
6.72998 0.01776 standard
6.7702 0.0119721 standard
1.65672 0.294876 standard
1.76507 1.00001 standard
6.23063 0.0105471 standard
6.25801 0.0166671 standard
6.27353 0.017551 standard
6.34608 0.0285742 standard
6.3802 0.0456181 standard
6.41432 0.0367701 standard
6.47696 0.039709 standard
6.51629 0.0410643 standard
6.60317 0.0167031 standard
6.63387 0.015886 standard
6.6608 0.00927512 standard
1.66985 0.288482 standard
1.75618 1.0 standard
6.2836 0.00922512 standard
6.30978 0.0179621 standard
6.39075 0.041811 standard
6.4167 0.0421604 standard
6.47274 0.0433195 standard
6.49841 0.0417842 standard
6.56216 0.015819 standard
6.58487 0.015824 standard
6.60565 0.00892712 standard
1.67423 0.302299 standard
1.75297 1.00001 standard
6.30214 0.00964312 standard
6.32079 0.0195251 standard
6.35372 0.0153841 standard
6.39554 0.045228 standard
6.41772 0.0480782 standard
6.45365 0.032085 standard
6.47068 0.0478374 standard
6.49213 0.044578 standard
6.54951 0.0183163 standard
6.56915 0.0174292 standard
6.58691 0.00938012 standard
1.67777 0.31724 standard
1.75025 1.0 standard
6.33185 0.020884 standard
6.35516 0.017271 standard
6.40002 0.0502052 standard
6.41897 0.0526577 standard
6.45177 0.033895 standard
6.46843 0.052063 standard
6.48631 0.0483452 standard
6.5388 0.0192642 standard
6.55656 0.0184122 standard
6.57173 0.00996013 standard
1.69379 0.588285 standard
1.72935 0.672693 standard
1.74891 1.00002 standard
6.38693 0.0396783 standard
6.39534 0.0402111 standard
6.42169 0.112691 standard
6.42993 0.112001 standard
6.438 0.0575172 standard
6.44905 0.0601772 standard
6.45665 0.11413 standard
6.46477 0.111868 standard
6.48326 0.0270851 standard
6.49168 0.0416317 standard
6.49974 0.0396939 standard
1.69915 0.608927 standard
1.7226 0.626751 standard
1.74951 1.00002 standard
6.40549 0.0422193 standard
6.41086 0.0439198 standard
6.41675 0.0282141 standard
6.4289 0.121165 standard
6.43421 0.120952 standard
6.43929 0.0631186 standard
6.44736 0.0641458 standard
6.45226 0.121209 standard
6.45755 0.120909 standard
6.47016 0.0280975 standard
6.47567 0.043942 standard
6.48097 0.0421117 standard
1.70002 0.580256 standard
1.70182 0.612498 standard
1.71939 0.621807 standard
1.74969 1.00005 standard
6.41492 0.0432176 standard
6.41884 0.0450187 standard
6.42309 0.0285452 standard
6.43243 0.122636 standard
6.4364 0.123583 standard
6.4401 0.0648214 standard
6.4464 0.0653941 standard
6.44998 0.123993 standard
6.45395 0.122778 standard
6.46342 0.0285379 standard
6.46755 0.0449932 standard
6.47156 0.0431081 standard
1.70195 0.585292 standard
1.70339 0.61054 standard
1.71606 0.585892 standard
1.71746 0.614534 standard
1.74976 1.00002 standard
6.42055 0.0433441 standard
6.42368 0.045171 standard
6.42704 0.0285134 standard
6.43458 0.123309 standard
6.43775 0.124273 standard
6.44059 0.0653827 standard
6.44581 0.065399 standard
6.44866 0.12445 standard
6.45181 0.122444 standard
6.45947 0.0285117 standard
6.46272 0.0452535 standard
6.46586 0.0433914 standard
1.7032 0.579067 standard
1.70449 0.602173 standard
1.71497 0.584657 standard
1.71618 0.606213 standard
1.74981 1.00004 standard
6.42426 0.0430566 standard
6.42694 0.044951 standard
6.42956 0.02847 standard
6.43599 0.12271 standard
6.43862 0.124153 standard
6.44525 0.0642807 standard
6.44776 0.123605 standard
6.45034 0.121392 standard
6.45681 0.0284559 standard
6.45944 0.0450383 standard
6.46207 0.0430971 standard
1.70413 0.583173 standard
1.70521 0.601422 standard
1.71425 0.59039 standard
1.71522 0.606853 standard
1.74977 1.00008 standard
6.42697 0.043088 standard
6.42922 0.0449365 standard
6.43161 0.0283096 standard
6.43705 0.122809 standard
6.43925 0.123011 standard
6.44132 0.0646852 standard
6.44705 0.123179 standard
6.44933 0.122537 standard
6.45477 0.0281242 standard
6.45716 0.0447244 standard
6.45933 0.043234 standard
1.70451 0.589183 standard
1.70551 0.60618 standard
1.71393 0.591316 standard
1.71491 0.607268 standard
1.74982 1.00001 standard
6.42802 0.0435537 standard
6.43011 0.0453996 standard
6.43227 0.0284634 standard
6.43744 0.12431 standard
6.43952 0.125918 standard
6.44685 0.12549 standard
6.44894 0.124355 standard
6.45398 0.0288564 standard
6.45616 0.0454097 standard
6.45825 0.0435011 standard
1.70484 0.587633 standard
1.70575 0.603672 standard
1.71364 0.591568 standard
1.71454 0.603894 standard
1.7498 1.00013 standard
6.42902 0.0430719 standard
6.43094 0.0451022 standard
6.43297 0.0282741 standard
6.43784 0.123352 standard
6.43972 0.124718 standard
6.44159 0.0645384 standard
6.44657 0.123316 standard
6.44854 0.122871 standard
6.45343 0.0285844 standard
6.45536 0.0450999 standard
6.45736 0.0430772 standard
1.70538 0.591497 standard
1.70621 0.604527 standard
1.71318 0.588724 standard
1.71405 0.601019 standard
1.74979 1.00032 standard
6.4306 0.0436652 standard
6.4323 0.0456092 standard
6.43405 0.0286127 standard
6.43842 0.123917 standard
6.44012 0.125448 standard
6.44453 0.0643472 standard
6.44625 0.1253 standard
6.44795 0.124725 standard
6.45219 0.0285218 standard
6.45404 0.0452605 standard
6.45578 0.0436025 standard
1.7056 0.587648 standard
1.70636 0.600455 standard
1.713 0.587543 standard
1.7138 0.598 standard
1.74981 1.00018 standard
6.43122 0.0427788 standard
6.4329 0.0448206 standard
6.43455 0.0283269 standard
6.43861 0.121606 standard
6.44033 0.123494 standard
6.44605 0.123947 standard
6.44768 0.123022 standard
6.45167 0.0281634 standard
6.45348 0.0449678 standard
6.45508 0.0431743 standard
1.70581 0.584983 standard
1.70657 0.597642 standard
1.71288 0.591582 standard
1.71359 0.600406 standard
1.74983 1.00001 standard
6.43181 0.0429704 standard
6.4334 0.0450229 standard
6.43493 0.0284265 standard
6.43884 0.122641 standard
6.44043 0.123488 standard
6.44443 0.0637941 standard
6.44595 0.124066 standard
6.44746 0.123451 standard
6.45129 0.0279176 standard
6.45298 0.044612 standard
6.45449 0.0432755 standard
1.70613 0.589688 standard
1.70685 0.596948 standard
1.71259 0.598913 standard
1.71322 0.605355 standard
1.74981 1.00012 standard
6.43286 0.0435221 standard
6.43429 0.0453692 standard
6.43577 0.028667 standard
6.43924 0.123619 standard
6.44066 0.124146 standard
6.44565 0.125288 standard
6.44707 0.123296 standard
6.45062 0.0282241 standard
6.45208 0.0451575 standard
6.45351 0.0428563 standard
1.70671 0.591626 standard
1.70728 0.597623 standard
1.71215 0.592498 standard
1.7127 0.594549 standard
1.74981 1.00029 standard
6.43444 0.043054 standard
6.43568 0.0451571 standard
6.43681 0.0286942 standard
6.4399 0.125006 standard
6.44102 0.126122 standard
6.44216 0.0645082 standard
6.44524 0.12477 standard
6.44648 0.123032 standard
6.44939 0.02839 standard
6.45069 0.0448502 standard
6.45193 0.0428109 standard
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