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)

I-erythritol

Simulation outputs:

InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01307
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
Note 1 None

Sample description:

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

Spin System Matrix

9 10 13 14 12 11
9 3.764 -12.164 5.108 0 0 0
10 0 3.617 5.051 0 0 0
13 0 0 3.664 5.379 0 0
14 0 0 0 3.665 7.339 0
12 0 0 0 0 3.618 -11.568
11 0 0 0 0 0 3.764

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
3.59475 0.331674 standard
3.60561 0.434814 standard
3.62244 0.414969 standard
3.63485 0.71752 standard
3.64487 0.47187 standard
3.66086 0.987174 standard
3.66809 0.606409 standard
3.67189 0.644347 standard
3.70719 0.03464 standard
3.72634 0.055501 standard
3.75175 1.00004 standard
3.77953 0.725 standard
3.68123 1.0 standard
3.51322 0.0479841 standard
3.68092 1.0 standard
3.87674 0.0382771 standard
3.54362 0.082606 standard
3.68114 1.0 standard
3.84599 0.0753721 standard
3.55372 0.106425 standard
3.68248 1.0 standard
3.83459 0.0995264 standard
3.56135 0.131365 standard
3.66076 1.0 standard
3.68341 0.970269 standard
3.82645 0.126625 standard
3.59156 0.202788 standard
3.60963 0.148502 standard
3.65025 1.0 standard
3.67693 0.350276 standard
3.71901 0.192554 standard
3.74383 0.485215 standard
3.79425 0.264398 standard
3.58816 0.262056 standard
3.60119 0.376055 standard
3.61987 0.303619 standard
3.64294 0.920465 standard
3.65305 1.0 standard
3.65883 0.946889 standard
3.67384 0.524361 standard
3.72875 0.134816 standard
3.74839 0.894291 standard
3.78445 0.580164 standard
3.59478 0.33163 standard
3.60561 0.434023 standard
3.62244 0.414632 standard
3.63485 0.717034 standard
3.64486 0.471805 standard
3.66086 0.986485 standard
3.66809 0.606015 standard
3.67189 0.643863 standard
3.70719 0.034636 standard
3.72635 0.0555081 standard
3.75174 1.00002 standard
3.77955 0.725 standard
3.59913 0.363241 standard
3.60804 0.446842 standard
3.62196 0.460549 standard
3.63179 0.660751 standard
3.66154 0.988383 standard
3.67032 0.69386 standard
3.7251 0.0265402 standard
3.75394 1.00013 standard
3.77646 0.765611 standard
3.60209 0.391235 standard
3.60939 0.457298 standard
3.62134 0.49157 standard
3.62958 0.629708 standard
3.66198 1.00007 standard
3.66927 0.726224 standard
3.75547 0.994423 standard
3.77441 0.800253 standard
3.60429 0.41134 standard
3.61046 0.464728 standard
3.6209 0.510979 standard
3.62465 0.465978 standard
3.62785 0.602124 standard
3.66229 1.00026 standard
3.66609 0.6651 standard
3.6686 0.735829 standard
3.7566 0.979527 standard
3.7729 0.813009 standard
3.60515 0.419146 standard
3.611 0.466394 standard
3.62067 0.522804 standard
3.62401 0.467015 standard
3.62715 0.591643 standard
3.66241 1.00025 standard
3.66582 0.671718 standard
3.66833 0.742462 standard
3.75711 0.980254 standard
3.77231 0.823378 standard
3.60594 0.429944 standard
3.61129 0.466897 standard
3.61415 0.384597 standard
3.62047 0.524109 standard
3.62353 0.462551 standard
3.62654 0.579949 standard
3.66253 1.00003 standard
3.66572 0.675064 standard
3.66808 0.744181 standard
3.75752 0.972853 standard
3.77181 0.828871 standard
3.60725 0.443334 standard
3.61199 0.471141 standard
3.61464 0.383467 standard
3.62015 0.537484 standard
3.62271 0.460759 standard
3.62546 0.572588 standard
3.66272 1.00014 standard
3.66548 0.682972 standard
3.66766 0.749546 standard
3.75824 0.96381 standard
3.77092 0.835587 standard
3.60779 0.446952 standard
3.61232 0.469138 standard
3.61489 0.382817 standard
3.61997 0.546395 standard
3.62232 0.460578 standard
3.62506 0.566567 standard
3.66282 1.00013 standard
3.66755 0.754765 standard
3.75854 0.964726 standard
3.77056 0.846696 standard
3.60832 0.451335 standard
3.61254 0.46687 standard
3.61515 0.378507 standard
3.61991 0.550696 standard
3.62189 0.461479 standard
3.62465 0.55648 standard
3.66286 1.00007 standard
3.66738 0.748391 standard
3.75881 0.956579 standard
3.77026 0.845289 standard
3.60915 0.464777 standard
3.613 0.461645 standard
3.61552 0.380025 standard
3.61965 0.558604 standard
3.62139 0.462959 standard
3.62401 0.555069 standard
3.66301 1.00037 standard
3.66717 0.749598 standard
3.75929 0.956681 standard
3.76966 0.853242 standard
3.6105 0.481129 standard
3.61363 0.45116 standard
3.61598 0.378387 standard
3.61934 0.574308 standard
3.62296 0.537092 standard
3.66324 1.00001 standard
3.66687 0.733462 standard
3.76 0.942789 standard
3.76884 0.852896 standard
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