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-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 600.13(MHz)
RMSD of the fit 0.02282
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
Note 1 Oscar Li

Sample description:

Compound Type Concentration
L-Serine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 1%
Show/Hide Spin System Matrix

Spin System Matrix

8 9 10
8 3.974 -12.532 3.511
9 0 3.937 6.123
10 0 0 3.83

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.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
3.82186 0.575788 standard
3.82815 0.688423 standard
3.83162 0.748343 standard
3.83789 0.742609 standard
3.91915 0.378388 standard
3.92897 0.281652 standard
3.93997 0.995671 standard
3.94979 0.893831 standard
3.96319 1.00006 standard
3.96932 0.936492 standard
3.98402 0.351182 standard
3.99024 0.307833 standard
3.67604 0.037067 standard
3.74254 0.0541371 standard
3.83137 0.21457 standard
3.92151 1.0 standard
3.98861 0.250767 standard
4.07248 0.078225 standard
3.73153 0.0606328 standard
3.78764 0.112285 standard
3.82941 0.216162 standard
3.88598 0.476414 standard
3.92767 1.0 standard
3.98564 0.278023 standard
4.02275 0.162978 standard
3.75837 0.08203 standard
3.80813 0.162595 standard
3.82935 0.259312 standard
3.87842 0.390261 standard
3.93126 1.0 standard
3.98146 0.344814 standard
4.00012 0.250168 standard
4.08533 0.0185982 standard
3.76712 0.0939501 standard
3.81334 0.187357 standard
3.83183 0.28884 standard
3.87614 0.357667 standard
3.93247 1.00002 standard
3.97873 0.379488 standard
3.99358 0.29681 standard
4.07177 0.021372 standard
3.77403 0.110852 standard
3.81695 0.219645 standard
3.83314 0.294986 standard
3.87497 0.322734 standard
3.93317 1.00002 standard
3.96001 0.274275 standard
3.97708 0.423564 standard
3.98858 0.357917 standard
4.06093 0.0265406 standard
3.80385 0.289671 standard
3.82768 0.629869 standard
3.85088 0.60669 standard
3.87733 0.163994 standard
3.89944 0.0628526 standard
3.93912 0.968756 standard
3.95115 1.00005 standard
3.9644 0.829638 standard
3.97264 0.768255 standard
4.0128 0.089844 standard
4.03449 0.0470601 standard
3.81305 0.263026 standard
3.82719 0.397134 standard
3.83085 0.427267 standard
3.84483 0.43479 standard
3.88463 0.019844 standard
3.89852 0.135814 standard
3.91683 0.056373 standard
3.94009 0.652 standard
3.95699 1.0001 standard
3.96977 0.559871 standard
3.99759 0.106185 standard
4.01124 0.0720886 standard
3.8175 0.428198 standard
3.82747 0.564046 standard
3.83154 0.61666 standard
3.84146 0.625885 standard
3.90903 0.24202 standard
3.92323 0.138196 standard
3.94028 0.899968 standard
3.95459 0.897183 standard
3.95923 1.00003 standard
3.96911 0.807944 standard
3.99056 0.208436 standard
4.00035 0.161969 standard
3.82018 0.524925 standard
3.82788 0.657014 standard
3.83169 0.711563 standard
3.83928 0.712443 standard
3.91518 0.32339 standard
3.92679 0.217693 standard
3.94017 0.98569 standard
3.95178 0.886662 standard
3.9615 1.00001 standard
3.96911 0.909618 standard
3.98659 0.299247 standard
3.99411 0.244598 standard
3.82186 0.575741 standard
3.82815 0.688406 standard
3.83162 0.748326 standard
3.83789 0.742584 standard
3.91915 0.378322 standard
3.92897 0.281582 standard
3.93997 0.99566 standard
3.94979 0.893809 standard
3.96319 1.00006 standard
3.96932 0.936477 standard
3.98402 0.351117 standard
3.99024 0.307762 standard
3.82315 0.61629 standard
3.82843 0.722242 standard
3.83153 0.780147 standard
3.8368 0.766594 standard
3.92192 0.425603 standard
3.93045 0.337231 standard
3.93987 0.998454 standard
3.9483 0.902242 standard
3.96438 1.00008 standard
3.96962 0.949408 standard
3.98233 0.402729 standard
3.98757 0.363444 standard
3.82354 0.631719 standard
3.82852 0.732174 standard
3.83153 0.789973 standard
3.83641 0.776299 standard
3.92301 0.446567 standard
3.93095 0.362066 standard
3.93977 0.997899 standard
3.9477 0.904861 standard
3.96498 1.00009 standard
3.96981 0.953997 standard
3.98164 0.425896 standard
3.98648 0.388429 standard
3.82404 0.648849 standard
3.82862 0.748598 standard
3.83144 0.804062 standard
3.83601 0.785548 standard
3.924 0.466465 standard
3.93144 0.385847 standard
3.93968 0.998282 standard
3.94711 0.908224 standard
3.96537 1.00009 standard
3.96991 0.957597 standard
3.98104 0.447349 standard
3.98558 0.411595 standard
3.82473 0.677911 standard
3.82871 0.769945 standard
3.83134 0.821982 standard
3.83542 0.801542 standard
3.92559 0.502343 standard
3.93224 0.428868 standard
3.93948 0.998429 standard
3.94612 0.913795 standard
3.96617 1.00009 standard
3.97021 0.96322 standard
3.98015 0.487213 standard
3.9841 0.454648 standard
3.82503 0.688679 standard
3.82881 0.778324 standard
3.83135 0.830285 standard
3.83512 0.809096 standard
3.92619 0.517424 standard
3.93253 0.447274 standard
3.93938 0.996187 standard
3.94572 0.914185 standard
3.96656 1.0001 standard
3.97031 0.96559 standard
3.97975 0.503874 standard
3.9835 0.47269 standard
3.82522 0.698392 standard
3.82891 0.792094 standard
3.83125 0.843526 standard
3.83482 0.816344 standard
3.92678 0.532425 standard
3.93283 0.465469 standard
3.93928 0.99576 standard
3.94533 0.916025 standard
3.96686 1.00011 standard
3.97041 0.967575 standard
3.97935 0.519365 standard
3.98301 0.48923 standard
3.82572 0.721052 standard
3.829 0.812585 standard
3.83115 0.860242 standard
3.83443 0.828801 standard
3.92777 0.560215 standard
3.93333 0.49866 standard
3.93918 0.996219 standard
3.94463 0.920737 standard
3.96745 1.0001 standard
3.97071 0.97092 standard
3.97876 0.550976 standard
3.98202 0.523004 standard
3.82641 0.772814 standard
3.8292 0.847718 standard
3.83105 0.890311 standard
3.83383 0.840018 standard
3.92926 0.610866 standard
3.93402 0.556473 standard
3.93898 1.0 standard
3.94364 0.933142 standard
3.96835 0.992763 standard
3.97101 0.983017 standard
3.97797 0.606946 standard
3.98063 0.59414 standard
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