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)

Myo-inositol

Simulation outputs:

InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01059
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
pKa 12.29StrongestAcidic(HMDB00211)
pKa -3.6StrongestBasic(HMDB00211)
Note 1 None

Sample description:

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

Spin System Matrix

13 17 15 14 18 16
13 3.264 9.534 9.506 0 0 0
17 0 3.608 0 9.541 0 0
15 0 0 3.607 0 9.986 0
14 0 0 0 3.522 0 3.003
18 0 0 0 0 3.522 3.002
16 0 0 0 0 0 4.047

Spectra

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

Help

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PPM Amplitude Peak Type
3.24444 0.306272 standard
3.26321 0.654579 standard
3.28202 0.378819 standard
3.50778 0.536596 standard
3.51367 0.532119 standard
3.52727 0.866883 standard
3.53316 0.870034 standard
3.58906 0.619685 standard
3.59037 0.617407 standard
3.60926 1.00015 standard
3.62804 0.442539 standard
4.04077 0.381001 standard
4.04666 0.71545 standard
4.05253 0.381161 standard
2.9546 0.0159601 standard
2.98833 0.0149121 standard
3.01233 0.0142221 standard
3.0829 0.023137 standard
3.16805 0.0585761 standard
3.42108 0.276733 standard
3.53564 1.0 standard
3.69989 0.0994181 standard
3.88884 0.0308161 standard
4.04956 0.250649 standard
3.07135 0.0230244 standard
3.1015 0.0226081 standard
3.14117 0.0344062 standard
3.22351 0.116062 standard
3.28584 0.054378 standard
3.38614 0.18777 standard
3.43199 0.118796 standard
3.54436 1.0 standard
3.60752 0.241143 standard
3.65808 0.164874 standard
3.79843 0.034358 standard
3.82308 0.0315882 standard
4.04847 0.28185 standard
3.1257 0.0279665 standard
3.14941 0.0339171 standard
3.16255 0.03267 standard
3.19602 0.0344851 standard
3.24201 0.138784 standard
3.27795 0.0510613 standard
3.29868 0.0374991 standard
3.33864 0.105304 standard
3.36199 0.109237 standard
3.45599 0.0996621 standard
3.54703 1.0 standard
3.63868 0.21144 standard
3.75259 0.04899 standard
4.01977 0.150971 standard
4.04758 0.270343 standard
4.07472 0.127768 standard
3.14316 0.0306648 standard
3.16217 0.03903 standard
3.18931 0.02533 standard
3.21194 0.035867 standard
3.24676 0.150624 standard
3.27544 0.052493 standard
3.33406 0.106031 standard
3.35278 0.101111 standard
3.43958 0.088421 standard
3.46566 0.086536 standard
3.54787 1.0 standard
3.63291 0.235291 standard
3.73669 0.0573454 standard
4.02079 0.151323 standard
4.04741 0.270558 standard
4.07382 0.129033 standard
3.15685 0.0342798 standard
3.17229 0.0451611 standard
3.22233 0.0406351 standard
3.25017 0.167651 standard
3.27309 0.0565415 standard
3.32975 0.110032 standard
3.34504 0.0987381 standard
3.40987 0.0215481 standard
3.44621 0.084236 standard
3.47318 0.084512 standard
3.54873 1.00002 standard
3.6288 0.261288 standard
3.72338 0.0677173 standard
4.0224 0.155494 standard
4.04733 0.279054 standard
4.07203 0.134952 standard
3.21622 0.177337 standard
3.26051 0.473889 standard
3.30474 0.29842 standard
3.37512 0.00582304 standard
3.38888 0.00574604 standard
3.48417 0.288065 standard
3.49824 0.26542 standard
3.53194 0.827466 standard
3.54513 0.850637 standard
3.56942 1.0 standard
3.6151 0.781117 standard
3.66227 0.294054 standard
4.03297 0.3521 standard
4.04682 0.634491 standard
4.06068 0.326752 standard
3.23166 0.260466 standard
3.26219 0.585928 standard
3.29293 0.368778 standard
3.49757 0.430589 standard
3.50718 0.411009 standard
3.52991 0.912025 standard
3.53945 0.92286 standard
3.57972 0.870118 standard
3.61152 1.00022 standard
3.64286 0.405465 standard
4.03712 0.37806 standard
4.04671 0.709959 standard
4.05631 0.378864 standard
3.23962 0.283674 standard
3.26288 0.610442 standard
3.28623 0.367864 standard
3.50402 0.484074 standard
3.51133 0.474366 standard
3.52838 0.865825 standard
3.53567 0.871975 standard
3.58565 0.697801 standard
3.60999 1.00004 standard
3.6335 0.427908 standard
4.03935 0.36886 standard
4.0467 0.692656 standard
4.05396 0.370116 standard
3.24444 0.307564 standard
3.26321 0.657347 standard
3.282 0.380437 standard
3.50779 0.537707 standard
3.51367 0.533755 standard
3.52727 0.870461 standard
3.53316 0.873716 standard
3.58914 0.629777 standard
3.59033 0.627573 standard
3.60925 1.00024 standard
3.62804 0.444388 standard
4.04077 0.382579 standard
4.04666 0.718437 standard
4.05253 0.382739 standard
3.24768 0.333558 standard
3.26338 0.709995 standard
3.2791 0.397757 standard
3.51021 0.597587 standard
3.51514 0.593933 standard
3.52648 0.898984 standard
3.53141 0.901808 standard
3.5917 0.592728 standard
3.59327 0.589594 standard
3.60896 1.00026 standard
3.62447 0.453766 standard
4.04171 0.405185 standard
4.04663 0.761096 standard
4.05157 0.404809 standard
3.24997 0.362407 standard
3.26347 0.764589 standard
3.27701 0.421717 standard
3.51191 0.65589 standard
3.51614 0.655583 standard
3.52587 0.945311 standard
3.53011 0.946258 standard
3.59366 0.588477 standard
3.59532 0.585542 standard
3.60886 1.00045 standard
3.62161 0.459011 standard
3.62227 0.46047 standard
4.04238 0.432006 standard
4.04662 0.81094 standard
4.05086 0.432025 standard
3.25091 0.369477 standard
3.26351 0.78068 standard
3.27612 0.426079 standard
3.5126 0.669807 standard
3.51655 0.676122 standard
3.52561 0.949501 standard
3.52958 0.947863 standard
3.59448 0.579723 standard
3.59618 0.575276 standard
3.60774 0.908135 standard
3.60879 1.0 standard
3.62053 0.458605 standard
3.62135 0.460097 standard
4.04267 0.439348 standard
4.04662 0.824 standard
4.05059 0.438453 standard
3.25172 0.377798 standard
3.26354 0.797039 standard
3.2754 0.434169 standard
3.51321 0.694967 standard
3.51691 0.695652 standard
3.52538 0.965079 standard
3.52911 0.96259 standard
3.59517 0.574286 standard
3.59692 0.57239 standard
3.60755 0.896794 standard
3.60872 1.00087 standard
3.61955 0.449322 standard
3.62062 0.450338 standard
4.04295 0.44984 standard
4.04661 0.840319 standard
4.05034 0.448468 standard
3.25307 0.398322 standard
3.2636 0.836468 standard
3.27411 0.449685 standard
3.51418 0.736731 standard
3.51748 0.738336 standard
3.52503 0.998321 standard
3.52833 0.99316 standard
3.59636 0.572151 standard
3.59813 0.572942 standard
3.60723 0.901462 standard
3.60867 1.00041 standard
3.61801 0.457935 standard
3.6192 0.458846 standard
4.04334 0.469903 standard
4.0466 0.879119 standard
4.04995 0.467382 standard
3.25363 0.402147 standard
3.26361 0.842733 standard
3.2736 0.450398 standard
3.51458 0.741378 standard
3.51772 0.747767 standard
3.52484 0.997681 standard
3.52799 0.995343 standard
3.59693 0.570935 standard
3.59863 0.570394 standard
3.60722 0.882313 standard
3.60863 1.00217 standard
3.6174 0.456694 standard
3.61862 0.457286 standard
4.04352 0.471496 standard
4.0466 0.884949 standard
4.04975 0.470873 standard
3.25412 0.406226 standard
3.26363 0.850662 standard
3.27312 0.452834 standard
3.51494 0.758028 standard
3.51792 0.751398 standard
3.52471 1.00182 standard
3.52769 0.99785 standard
3.59733 0.558281 standard
3.59914 0.559435 standard
3.60711 0.892278 standard
3.60864 0.98925 standard
3.61687 0.454512 standard
3.61814 0.455693 standard
4.04364 0.475664 standard
4.0466 0.891679 standard
4.04958 0.473382 standard
3.255 0.411266 standard
3.26363 0.855925 standard
3.27227 0.453149 standard
3.51558 0.752814 standard
3.51827 0.782399 standard
3.52444 0.997485 standard
3.52715 1.00014 standard
3.5982 0.551065 standard
3.59994 0.551724 standard
3.60704 0.904061 standard
3.60855 0.981208 standard
3.61587 0.446409 standard
3.61728 0.445915 standard
4.04394 0.479639 standard
4.0466 0.897266 standard
4.04936 0.476525 standard
3.25638 0.425077 standard
3.26368 0.872053 standard
3.27096 0.462254 standard
3.51651 0.792971 standard
3.51882 0.794364 standard
3.52404 1.00471 standard
3.52633 1.00283 standard
3.59947 0.535878 standard
3.60124 0.54004 standard
3.60692 0.863879 standard
3.60852 0.96126 standard
3.61447 0.456417 standard
3.6158 0.454912 standard
4.04433 0.490359 standard
4.0466 0.920513 standard
4.04893 0.484283 standard
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