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 entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

L-asparagine

Simulation outputs:

InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01320
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
pKa 2.1
pKa 8.80
Note 1 None

Sample description:

Compound Type Concentration
L-Asparagine 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 2.849 -16.895 7.711
11 0 2.937 4.143
12 0 0 3.991

Spectra

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

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PPM Amplitude Peak Type
2.82175 0.468408 standard
2.83692 0.456429 standard
2.85547 0.965851 standard
2.87074 0.981253 standard
2.91915 0.98262 standard
2.92767 1.00002 standard
2.95297 0.479275 standard
2.96149 0.460357 standard
3.97916 0.735713 standard
3.98769 0.764886 standard
3.99432 0.764859 standard
4.00285 0.735713 standard
2.37754 0.0100311 standard
2.80009 0.472768 standard
2.82896 0.489939 standard
2.96159 1.0 standard
3.25097 0.0192771 standard
3.56708 0.00854412 standard
3.85443 0.292898 standard
3.98445 0.270955 standard
4.01857 0.256459 standard
4.14886 0.176569 standard
2.54619 0.017558 standard
2.65814 0.0122981 standard
2.82792 0.475795 standard
2.8556 0.492065 standard
2.94014 1.00001 standard
3.13696 0.023604 standard
3.89716 0.284271 standard
3.98354 0.281421 standard
4.00767 0.271953 standard
4.09415 0.202158 standard
2.62906 0.0315104 standard
2.71403 0.022489 standard
2.84023 0.554411 standard
2.86982 0.576981 standard
2.92881 1.0 standard
3.08084 0.0388102 standard
3.14395 0.0165424 standard
3.91967 0.335862 standard
3.98329 0.338868 standard
4.00382 0.329184 standard
4.06758 0.259854 standard
2.65633 0.0438295 standard
2.7323 0.0319672 standard
2.84401 0.645344 standard
2.87476 0.675206 standard
2.9217 1.0 standard
2.92834 0.991914 standard
3.06232 0.0524178 standard
3.118 0.024985 standard
3.92731 0.394139 standard
3.98328 0.398813 standard
4.00275 0.387907 standard
4.05876 0.313729 standard
2.67795 0.0566015 standard
2.74675 0.0422941 standard
2.84683 0.711666 standard
2.87889 0.750155 standard
2.91636 1.0 standard
2.92768 0.983455 standard
3.04775 0.0661545 standard
3.0973 0.0346212 standard
3.93345 0.438154 standard
3.9833 0.443841 standard
4.00195 0.43207 standard
4.05182 0.356772 standard
2.77166 0.159126 standard
2.80797 0.144674 standard
2.85607 0.785075 standard
2.89259 1.00006 standard
2.90015 0.956576 standard
2.92339 0.878527 standard
2.98491 0.172415 standard
3.0078 0.133932 standard
3.96171 0.512063 standard
3.98475 0.531125 standard
3.99804 0.519672 standard
4.02099 0.479844 standard
2.80042 0.295024 standard
2.82522 0.278834 standard
2.85676 0.928641 standard
2.88155 1.0 standard
2.90993 0.964213 standard
2.92459 0.994213 standard
2.96627 0.311413 standard
2.98093 0.276475 standard
3.97143 0.654072 standard
3.98601 0.668926 standard
3.99619 0.649712 standard
4.01088 0.625841 standard
2.81391 0.396374 standard
2.83285 0.378814 standard
2.85616 0.9607 standard
2.87511 0.983145 standard
2.91548 0.977828 standard
2.92628 1.00002 standard
2.95774 0.405829 standard
2.96843 0.381273 standard
3.97628 0.695647 standard
3.987 0.724334 standard
3.99511 0.724285 standard
4.00582 0.695647 standard
2.82175 0.468514 standard
2.83692 0.45654 standard
2.85547 0.965868 standard
2.87074 0.981264 standard
2.91915 0.982627 standard
2.92767 1.00002 standard
2.95297 0.479378 standard
2.96149 0.460468 standard
3.97916 0.735765 standard
3.98769 0.764924 standard
3.99432 0.764897 standard
4.00285 0.735766 standard
2.8267 0.525635 standard
2.8395 0.51764 standard
2.85487 0.968849 standard
2.86757 0.979638 standard
2.92183 0.986241 standard
2.92876 1.00002 standard
2.9499 0.537959 standard
2.95693 0.522993 standard
3.98114 0.767097 standard
3.98818 0.796239 standard
3.99382 0.796223 standard
4.00086 0.767097 standard
2.83018 0.572867 standard
2.84119 0.567615 standard
2.85438 0.972561 standard
2.86529 0.980196 standard
2.92371 0.988772 standard
2.92975 1.00002 standard
2.94791 0.58659 standard
2.95386 0.574411 standard
3.98253 0.793929 standard
3.98848 0.822553 standard
3.99343 0.821962 standard
3.99948 0.793105 standard
2.83156 0.593095 standard
2.84178 0.588916 standard
2.85408 0.973702 standard
2.86429 0.980091 standard
2.92451 0.989765 standard
2.93015 1.00002 standard
2.94702 0.606639 standard
2.95267 0.595476 standard
3.98302 0.804092 standard
3.98868 0.834157 standard
3.99323 0.834148 standard
3.99888 0.804092 standard
2.83275 0.610464 standard
2.84238 0.607241 standard
2.85388 0.973197 standard
2.8635 0.978507 standard
2.9253 0.990686 standard
2.93045 1.00002 standard
2.94633 0.624661 standard
2.95157 0.614455 standard
3.98352 0.813113 standard
3.98877 0.842249 standard
3.99313 0.842241 standard
3.99839 0.813113 standard
2.83474 0.643054 standard
2.84327 0.641321 standard
2.85348 0.975703 standard
2.86201 0.979307 standard
2.92649 0.992031 standard
2.93114 1.00002 standard
2.94523 0.657957 standard
2.94989 0.64922 standard
3.98441 0.832282 standard
3.98897 0.860619 standard
3.99293 0.860614 standard
3.99749 0.832282 standard
2.83553 0.656611 standard
2.84366 0.655452 standard
2.85339 0.97579 standard
2.86142 0.978745 standard
2.92699 0.992623 standard
2.93134 1.00002 standard
2.94474 0.671487 standard
2.9492 0.663345 standard
3.98471 0.838739 standard
3.98907 0.867197 standard
3.99283 0.867193 standard
3.9972 0.838739 standard
2.83633 0.669871 standard
2.84396 0.669211 standard
2.85319 0.976379 standard
2.86092 0.978693 standard
2.92748 0.993092 standard
2.93164 1.00002 standard
2.94434 0.685516 standard
2.9485 0.677916 standard
3.98501 0.84563 standard
3.98917 0.874518 standard
3.99274 0.874514 standard
3.9969 0.84563 standard
2.83752 0.692597 standard
2.84456 0.692911 standard
2.85289 0.977114 standard
2.85993 0.978371 standard
2.92827 0.993925 standard
2.93204 1.00002 standard
2.94365 0.709037 standard
2.94741 0.702336 standard
3.9856 0.85823 standard
3.98937 0.888903 standard
3.99254 0.8889 standard
3.9963 0.85823 standard
2.8395 0.729891 standard
2.84535 0.731287 standard
2.85249 0.978393 standard
2.85834 0.978303 standard
2.92956 0.995073 standard
2.93273 1.00002 standard
2.94256 0.747075 standard
2.94572 0.74161 standard
3.98639 0.877824 standard
3.98957 0.907083 standard
3.99234 0.907081 standard
3.99551 0.877824 standard
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