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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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)

L-serine

Simulation outputs:

InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01123
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
pKa 2.19
pKa 9.21
Note 1 None

Sample description:

Compound Type Concentration
L-Serine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

8 9 10
8 3.971 -12.339 3.535
9 0 3.934 6.002
10 0 0 3.828

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.
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PPM Amplitude Peak Type
3.81828 0.526094 standard
3.82585 0.637137 standard
3.82955 0.692714 standard
3.83721 0.717432 standard
3.9125 0.332475 standard
3.92391 0.219432 standard
3.9371 1.0 standard
3.9485 0.88583 standard
3.95872 0.998054 standard
3.96635 0.909918 standard
3.98332 0.303355 standard
3.99095 0.249181 standard
3.6748 0.0334934 standard
3.74011 0.046497 standard
3.82752 0.19575 standard
3.91961 1.0 standard
3.98749 0.227425 standard
4.06951 0.070748 standard
3.73023 0.0566156 standard
3.7857 0.103274 standard
3.82715 0.204656 standard
3.8829 0.450207 standard
3.92501 1.0 standard
3.98262 0.260045 standard
4.0198 0.150627 standard
3.75699 0.0778603 standard
3.80523 0.144522 standard
3.82756 0.249094 standard
3.87585 0.377026 standard
3.92859 1.00001 standard
3.97791 0.324437 standard
3.99795 0.22472 standard
4.0809 0.015112 standard
3.76569 0.0901522 standard
3.81058 0.168639 standard
3.82966 0.268022 standard
3.87363 0.346621 standard
3.92969 1.00002 standard
3.97534 0.349144 standard
3.9914 0.267353 standard
4.06733 0.017882 standard
3.77252 0.108529 standard
3.81437 0.202686 standard
3.83114 0.276314 standard
3.84456 0.191759 standard
3.8725 0.312808 standard
3.93039 1.00002 standard
3.95589 0.228207 standard
3.97359 0.395145 standard
3.98653 0.326976 standard
4.05661 0.023077 standard
3.80203 0.297567 standard
3.82594 0.624174 standard
3.84871 0.633766 standard
3.87528 0.163216 standard
3.89674 0.0525104 standard
3.93606 0.982382 standard
3.94839 1.00001 standard
3.96104 0.800581 standard
3.96989 0.749641 standard
4.00908 0.0895988 standard
4.03069 0.0475525 standard
3.81124 0.258821 standard
3.82503 0.367342 standard
3.82893 0.401627 standard
3.84266 0.432664 standard
3.88206 0.0147273 standard
3.89623 0.135893 standard
3.91411 0.0524457 standard
3.9371 0.645817 standard
3.95401 1.00022 standard
3.96693 0.542945 standard
3.99422 0.104252 standard
4.0078 0.0719367 standard
3.8156 0.448416 standard
3.82549 0.571743 standard
3.82952 0.625378 standard
3.83939 0.660871 standard
3.90645 0.260529 standard
3.92044 0.143777 standard
3.9372 0.953091 standard
3.95122 0.882447 standard
3.95651 1.00023 standard
3.96635 0.842366 standard
3.98728 0.226811 standard
3.99709 0.173044 standard
3.81828 0.526161 standard
3.82585 0.637165 standard
3.82955 0.692739 standard
3.83721 0.717458 standard
3.9125 0.332563 standard
3.92391 0.219529 standard
3.9371 1.0 standard
3.9485 0.885851 standard
3.95872 0.99804 standard
3.96635 0.90994 standard
3.98332 0.303447 standard
3.99095 0.249279 standard
3.81996 0.57102 standard
3.82623 0.671703 standard
3.82956 0.725107 standard
3.83582 0.740303 standard
3.91637 0.385689 standard
3.92609 0.282402 standard
3.9369 1.0 standard
3.94662 0.892294 standard
3.96041 0.993169 standard
3.96655 0.927691 standard
3.98094 0.36177 standard
3.98708 0.31117 standard
3.82115 0.608713 standard
3.82642 0.691689 standard
3.82946 0.750857 standard
3.83473 0.760783 standard
3.91914 0.431765 standard
3.92748 0.337909 standard
3.9368 1.0 standard
3.94503 0.900906 standard
3.9616 0.991706 standard
3.96685 0.938298 standard
3.97925 0.402424 standard
3.9845 0.36508 standard
3.82165 0.62585 standard
3.82652 0.70727 standard
3.82936 0.764368 standard
3.83433 0.769709 standard
3.92023 0.453111 standard
3.92797 0.363226 standard
3.9367 1.0 standard
3.94443 0.904836 standard
3.96209 0.991281 standard
3.96704 0.942143 standard
3.97856 0.42556 standard
3.98341 0.389995 standard
3.82204 0.641143 standard
3.82662 0.718877 standard
3.82937 0.775336 standard
3.83394 0.779413 standard
3.92113 0.472969 standard
3.92847 0.386981 standard
3.9366 1.0 standard
3.94394 0.908401 standard
3.96259 0.992568 standard
3.96714 0.947025 standard
3.97796 0.447012 standard
3.98252 0.413094 standard
3.82274 0.668515 standard
3.82681 0.744223 standard
3.82927 0.797704 standard
3.83334 0.795361 standard
3.92271 0.509026 standard
3.92926 0.430194 standard
3.9364 1.0 standard
3.94295 0.914724 standard
3.96338 0.992884 standard
3.96744 0.952947 standard
3.97707 0.485769 standard
3.98113 0.454811 standard
3.82304 0.681737 standard
3.82681 0.751509 standard
3.82927 0.804138 standard
3.83304 0.803679 standard
3.92331 0.525377 standard
3.92956 0.449736 standard
3.9363 1.0 standard
3.94255 0.917515 standard
3.96378 0.994506 standard
3.96754 0.956857 standard
3.97667 0.503411 standard
3.98053 0.473735 standard
3.82333 0.693631 standard
3.82691 0.765564 standard
3.82917 0.815625 standard
3.83285 0.809545 standard
3.9239 0.540731 standard
3.92985 0.468211 standard
3.9362 1.0 standard
3.94215 0.920065 standard
3.96408 0.99494 standard
3.96764 0.95926 standard
3.97637 0.519937 standard
3.98004 0.491531 standard
3.82373 0.713766 standard
3.82701 0.780153 standard
3.82917 0.828843 standard
3.83245 0.822909 standard
3.9249 0.56886 standard
3.93025 0.501463 standard
3.9361 1.0 standard
3.94146 0.924929 standard
3.96457 0.995109 standard
3.96784 0.962793 standard
3.97578 0.550774 standard
3.97905 0.524595 standard
3.82442 0.763506 standard
3.8272 0.817491 standard
3.82898 0.860755 standard
3.83176 0.830654 standard
3.92638 0.617783 standard
3.93095 0.558105 standard
3.93581 1.0 standard
3.94047 0.934258 standard
3.96546 0.980675 standard
3.96824 0.968886 standard
3.97499 0.602371 standard
3.97776 0.591661 standard
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