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)

D-Aspartate

Simulation outputs:

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02072
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-/m1/s1
Note 1 Oscar Li

Sample description:

Compound Type Concentration
D-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 2.67 -17.377 8.51
11 0 2.799 3.184
12 0 0 3.886

Spectra

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

Help

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PPM Amplitude Peak Type
2.63389 0.492334 standard
2.65482 0.482895 standard
2.67733 0.921845 standard
2.69825 0.936864 standard
2.77707 0.981235 standard
2.78529 1.00027 standard
2.82051 0.52759 standard
2.82872 0.50704 standard
3.8714 0.762765 standard
3.87963 0.783486 standard
3.8923 0.783456 standard
3.90053 0.762764 standard
2.19732 0.0188051 standard
2.63135 0.443247 standard
2.6828 0.478227 standard
2.80155 1.0 standard
3.11558 0.0356741 standard
3.43734 0.0157431 standard
3.75195 0.290803 standard
3.87115 0.272195 standard
3.92194 0.252593 standard
4.04155 0.185061 standard
2.36782 0.0348952 standard
2.48719 0.024831 standard
2.65724 0.48016 standard
2.71046 0.530292 standard
2.78042 1.0 standard
2.99917 0.049207 standard
3.07383 0.0163351 standard
3.56996 0.0108681 standard
3.79376 0.313933 standard
3.86971 0.304467 standard
3.91146 0.286511 standard
3.98753 0.231339 standard
2.45116 0.0677133 standard
2.54313 0.050515 standard
2.66819 0.628593 standard
2.72598 0.739593 standard
2.76126 1.0 standard
2.77713 0.960079 standard
2.94228 0.0825503 standard
2.99603 0.03925 standard
3.81575 0.418612 standard
3.86998 0.409774 standard
3.90702 0.389271 standard
3.9613 0.332737 standard
2.47842 0.082501 standard
2.56118 0.063589 standard
2.67139 0.655427 standard
2.73201 0.831092 standard
2.75393 1.00001 standard
2.77693 0.907869 standard
2.92368 0.0981866 standard
2.97045 0.0522862 standard
3.82328 0.441142 standard
3.87029 0.43364 standard
3.90564 0.412621 standard
3.95268 0.359667 standard
2.49993 0.0880785 standard
2.5754 0.0701107 standard
2.67364 0.610535 standard
2.74732 1.0 standard
2.77631 0.799563 standard
2.90903 0.102966 standard
2.95019 0.060148 standard
3.82932 0.415439 standard
3.87073 0.410001 standard
3.90442 0.390733 standard
3.94585 0.345676 standard
2.59244 0.270009 standard
2.63291 0.259357 standard
2.67922 0.861634 standard
2.71968 0.967091 standard
2.76024 0.944624 standard
2.77801 1.0 standard
2.8471 0.299877 standard
2.86487 0.252703 standard
3.85715 0.643627 standard
3.87507 0.655672 standard
3.89755 0.633284 standard
3.91546 0.602849 standard
2.6205 0.395048 standard
2.64817 0.39698 standard
2.67842 0.895796 standard
2.70609 0.958957 standard
2.77104 0.970187 standard
2.7822 1.00007 standard
2.82895 0.433895 standard
2.84011 0.402197 standard
3.86665 0.725992 standard
3.87784 0.740997 standard
3.89429 0.710655 standard
3.90547 0.694179 standard
2.63389 0.492221 standard
2.65482 0.48278 standard
2.67733 0.921803 standard
2.69825 0.936829 standard
2.77707 0.981227 standard
2.78529 1.00026 standard
2.82051 0.527489 standard
2.82872 0.50693 standard
3.8714 0.762716 standard
3.87963 0.783446 standard
3.8923 0.783415 standard
3.90053 0.762714 standard
2.64153 0.554936 standard
2.65839 0.551251 standard
2.67624 0.925495 standard
2.6931 0.933687 standard
2.78103 0.986474 standard
2.78748 1.0005 standard
2.81584 0.596322 standard
2.82229 0.581163 standard
3.87426 0.80068 standard
3.88073 0.821262 standard
3.8911 0.821245 standard
3.89757 0.80068 standard
2.64649 0.603272 standard
2.66057 0.603108 standard
2.67545 0.929161 standard
2.68953 0.933123 standard
2.7838 0.989589 standard
2.78917 1.00051 standard
2.81276 0.648397 standard
2.81813 0.636538 standard
3.87624 0.831126 standard
3.88152 0.851621 standard
3.89031 0.851611 standard
3.89559 0.831126 standard
2.65006 0.638681 standard
2.66215 0.640949 standard
2.67485 0.928434 standard
2.68695 0.929484 standard
2.78588 0.991837 standard
2.79036 1.00058 standard
2.81067 0.686771 standard
2.81526 0.677164 standard
3.87762 0.850677 standard
3.88212 0.871258 standard
3.88971 0.871251 standard
3.89421 0.850677 standard
2.65144 0.656919 standard
2.66265 0.659951 standard
2.67455 0.932574 standard
2.68586 0.932596 standard
2.78667 0.992432 standard
2.79096 1.00051 standard
2.80988 0.708298 standard
2.81407 0.699544 standard
3.87811 0.859642 standard
3.88242 0.881437 standard
3.88941 0.884127 standard
3.89361 0.862737 standard
2.65263 0.668168 standard
2.66315 0.671852 standard
2.67435 0.929384 standard
2.68486 0.928579 standard
2.78746 0.9933 standard
2.79136 1.0006 standard
2.80918 0.721262 standard
2.81308 0.713274 standard
3.87861 0.864686 standard
3.88262 0.886283 standard
3.88921 0.889227 standard
3.89312 0.868063 standard
2.65462 0.693733 standard
2.66404 0.698916 standard
2.67386 0.932437 standard
2.68328 0.929931 standard
2.78865 0.994236 standard
2.79216 1.00057 standard
2.80799 0.747604 standard
2.8115 0.740654 standard
3.8794 0.881781 standard
3.88292 0.90328 standard
3.88881 0.903277 standard
3.89233 0.881781 standard
2.65541 0.703976 standard
2.66434 0.709572 standard
2.67366 0.932453 standard
2.68258 0.929392 standard
2.78924 0.994638 standard
2.79256 1.00058 standard
2.80749 0.759059 standard
2.81081 0.752527 standard
3.87979 0.887777 standard
3.88312 0.9093 standard
3.88871 0.909298 standard
3.89203 0.887777 standard
2.6562 0.712814 standard
2.66463 0.718627 standard
2.67356 0.931656 standard
2.68199 0.928217 standard
2.78973 0.995056 standard
2.79285 1.00061 standard
2.80709 0.769509 standard
2.81021 0.7634 standard
3.88009 0.893426 standard
3.88322 0.915009 standard
3.88851 0.911242 standard
3.89174 0.889117 standard
2.65739 0.729351 standard
2.66513 0.735814 standard
2.67326 0.932023 standard
2.6809 0.927791 standard
2.79053 0.995651 standard
2.79335 1.00062 standard
2.80629 0.784013 standard
2.80922 0.778439 standard
3.88059 0.902945 standard
3.88342 0.924079 standard
3.88831 0.924077 standard
3.89114 0.902945 standard
2.65938 0.758596 standard
2.66592 0.766093 standard
2.67277 0.935459 standard
2.67931 0.92985 standard
2.79181 0.996323 standard
2.79425 1.00056 standard
2.8052 0.817212 standard
2.80764 0.812528 standard
3.88137 0.918144 standard
3.88382 0.940384 standard
3.88791 0.940383 standard
3.89036 0.918144 standard
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