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 entry NMR-STAR

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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 600.13(MHz)
RMSD of the fit 0.01092
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-
Note 1 Copied from spin matrix of bmse000103

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 3.266 8.921 9.586 0 0 0
17 0 3.609 0 10.029 0 0
15 0 0 3.609 0 10.029 0
14 0 0 0 3.523 0 3.099
18 0 0 0 0 3.523 2.672
16 0 0 0 0 0 4.049

Spectra

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

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PPM Amplitude Peak Type
3.2501 0.317673 standard
3.26536 0.550983 standard
3.28062 0.378256 standard
3.51119 0.581184 standard
3.51591 0.580036 standard
3.52789 0.846895 standard
3.53262 0.849917 standard
3.59357 0.824188 standard
3.60926 1.00012 standard
3.62554 0.509974 standard
4.04421 0.388588 standard
4.04895 0.669296 standard
4.05368 0.388684 standard
2.96482 0.0159301 standard
3.08875 0.024735 standard
3.17237 0.054928 standard
3.4209 0.270191 standard
3.53706 1.0 standard
3.7115 0.0947691 standard
3.89073 0.0284311 standard
4.05061 0.242388 standard
3.07884 0.023335 standard
3.10814 0.0230991 standard
3.14465 0.0368291 standard
3.22729 0.106946 standard
3.28762 0.057599 standard
3.38659 0.180386 standard
3.43073 0.116887 standard
3.44835 0.11232 standard
3.54494 1.0 standard
3.65582 0.170427 standard
3.80066 0.0331941 standard
3.82462 0.029785 standard
4.0503 0.273123 standard
3.13177 0.0282642 standard
3.15491 0.034168 standard
3.16878 0.033677 standard
3.19955 0.036053 standard
3.24474 0.130181 standard
3.28113 0.0538642 standard
3.33826 0.104083 standard
3.36164 0.106304 standard
3.42685 0.0858522 standard
3.45418 0.10262 standard
3.54811 1.0 standard
3.63727 0.210816 standard
3.75408 0.045266 standard
4.02428 0.15393 standard
4.04961 0.260417 standard
4.07452 0.132472 standard
3.14867 0.030585 standard
3.16726 0.0382395 standard
3.19439 0.026601 standard
3.21504 0.0377641 standard
3.24942 0.138934 standard
3.27832 0.054758 standard
3.33392 0.105123 standard
3.35263 0.0987982 standard
3.43838 0.089905 standard
3.46353 0.0882457 standard
3.54881 1.00001 standard
3.63175 0.230868 standard
3.73815 0.0539651 standard
4.02496 0.153032 standard
4.04959 0.262942 standard
4.07397 0.132552 standard
3.162 0.0345428 standard
3.17725 0.0457821 standard
3.22531 0.0422991 standard
3.25271 0.152352 standard
3.27607 0.0585638 standard
3.32971 0.110176 standard
3.34526 0.0966021 standard
3.44506 0.0881593 standard
3.4706 0.0847582 standard
3.54982 1.00001 standard
3.62777 0.257093 standard
3.72506 0.0651221 standard
4.02626 0.158257 standard
4.04951 0.273027 standard
4.0727 0.138335 standard
3.21973 0.175681 standard
3.26271 0.420529 standard
3.30547 0.286064 standard
3.37724 0.00557825 standard
3.48469 0.276993 standard
3.49842 0.256141 standard
3.53378 0.806243 standard
3.54634 0.828498 standard
3.57072 1.00002 standard
3.61399 0.703245 standard
3.66355 0.267278 standard
4.03585 0.343296 standard
4.0491 0.579313 standard
4.06235 0.319771 standard
3.2346 0.266226 standard
3.26437 0.524632 standard
3.29402 0.375933 standard
3.49829 0.444187 standard
3.50751 0.425019 standard
3.53154 0.929296 standard
3.5407 0.940342 standard
3.58092 1.00001 standard
3.61109 0.903868 standard
3.64401 0.397183 standard
4.03982 0.390226 standard
4.04901 0.671801 standard
4.0582 0.389412 standard
3.24228 0.312865 standard
3.26495 0.561307 standard
3.28756 0.406069 standard
3.50488 0.540892 standard
3.51189 0.532018 standard
3.52991 0.943887 standard
3.5369 0.950029 standard
3.58694 0.958419 standard
3.61006 1.00005 standard
3.63463 0.473495 standard
4.04194 0.409297 standard
4.04896 0.709006 standard
4.05599 0.409077 standard
3.24695 0.315866 standard
3.26521 0.550718 standard
3.28347 0.388926 standard
3.50871 0.564596 standard
3.51436 0.562585 standard
3.52875 0.883859 standard
3.53439 0.889945 standard
3.59085 0.877987 standard
3.60952 1.00026 standard
3.62913 0.49413 standard
4.0433 0.396925 standard
4.04895 0.683195 standard
4.0546 0.396714 standard
3.2501 0.317646 standard
3.26537 0.548678 standard
3.28063 0.378172 standard
3.51119 0.581127 standard
3.51591 0.579979 standard
3.52789 0.847059 standard
3.53262 0.849907 standard
3.59357 0.824175 standard
3.60926 1.00011 standard
3.62554 0.50992 standard
4.04421 0.388572 standard
4.04895 0.669274 standard
4.05368 0.388667 standard
3.25231 0.318077 standard
3.26546 0.549464 standard
3.2786 0.369654 standard
3.51292 0.591501 standard
3.517 0.591783 standard
3.52725 0.818331 standard
3.53131 0.821519 standard
3.59557 0.786842 standard
3.60909 1.00001 standard
3.62302 0.528311 standard
4.04485 0.382883 standard
4.04894 0.656956 standard
4.053 0.38334 standard
3.25321 0.318503 standard
3.26548 0.547078 standard
3.27773 0.367791 standard
3.51362 0.599531 standard
3.51742 0.598343 standard
3.52698 0.809781 standard
3.53078 0.813268 standard
3.5964 0.781758 standard
3.60901 1.00012 standard
3.62203 0.529651 standard
4.04514 0.382681 standard
4.04893 0.661542 standard
4.05272 0.38268 standard
3.254 0.318007 standard
3.26551 0.551542 standard
3.27701 0.362821 standard
3.51421 0.602578 standard
3.51779 0.604329 standard
3.52675 0.79997 standard
3.53031 0.797629 standard
3.5971 0.765674 standard
3.60897 1.00007 standard
3.62115 0.531991 standard
4.04534 0.37965 standard
4.04893 0.661465 standard
4.05251 0.379649 standard
3.25531 0.316183 standard
3.26556 0.544294 standard
3.27579 0.355574 standard
3.5152 0.601956 standard
3.51838 0.602884 standard
3.52635 0.777045 standard
3.52951 0.777745 standard
3.59833 0.748392 standard
3.60891 1.00022 standard
3.6197 0.538262 standard
4.04573 0.373877 standard
4.04893 0.638973 standard
4.05213 0.373877 standard
3.25586 0.313766 standard
3.26556 0.527741 standard
3.27525 0.350707 standard
3.51562 0.5999 standard
3.51862 0.606821 standard
3.52618 0.770752 standard
3.52918 0.76351 standard
3.59883 0.733181 standard
3.60882 1.00047 standard
3.6191 0.533535 standard
4.04592 0.370905 standard
4.04893 0.626943 standard
4.05193 0.370905 standard
3.25636 0.316426 standard
3.26558 0.5345 standard
3.2748 0.351737 standard
3.51598 0.605983 standard
3.51883 0.609404 standard
3.52601 0.762453 standard
3.52886 0.763167 standard
3.59932 0.735279 standard
3.60882 1.00044 standard
3.61856 0.555146 standard
4.04606 0.371291 standard
4.04893 0.624586 standard
4.05176 0.372667 standard
3.2572 0.314047 standard
3.26561 0.542545 standard
3.27401 0.345792 standard
3.51665 0.611156 standard
3.51921 0.613076 standard
3.52575 0.753287 standard
3.52834 0.750358 standard
3.60011 0.711224 standard
3.60881 1.00046 standard
3.61763 0.536141 standard
4.04632 0.368448 standard
4.04892 0.645971 standard
4.05154 0.368108 standard
3.25856 0.321254 standard
3.26565 0.531872 standard
3.27274 0.343637 standard
3.51759 0.629328 standard
3.51981 0.618551 standard
3.52529 0.739246 standard
3.5275 0.747752 standard
3.6014 0.682507 standard
3.60871 1.00047 standard
3.61618 0.555764 standard
4.04671 0.368669 standard
4.04893 0.64412 standard
4.05114 0.368662 standard
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