Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

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)

Choline

Simulation outputs:

InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.02707
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
Note 1 14N coupling to methylenes????

Sample description:

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

Spin System Matrix

8 9 10 11 12 13 14 15 16 17 18 19 20
8 3.194 -12.4 0 0 0 0 0 0 0 0 0 0 0
9 0 3.194 0 0 0 0 0 0 0 0 0 0 0
10 0 0 3.194 0 0 0 0 0 0 0 0 0 0
11 0 0 0 3.194 0 0 0 0 0 0 0 0 0
12 0 0 0 0 3.194 -12.4 0 0 0 0 0 0 0
13 0 0 0 0 0 3.194 0 0 0 0 0 0 0
14 0 0 0 0 0 0 3.194 0 -12.4 0 0 0 0
15 0 0 0 0 0 0 0 3.194 0 0 0 0 0
16 0 0 0 0 0 0 0 0 3.194 0 0 0 0
17 0 0 0 0 0 0 0 0 0 3.514 -12.4 2.769 4.317
18 0 0 0 0 0 0 0 0 0 0 3.514 9.78 2.769
19 0 0 0 0 0 0 0 0 0 0 0 4.053 -12.4
20 0 0 0 0 0 0 0 0 0 0 0 0 4.053

Spectra

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

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PPM Amplitude Peak Type
3.19439 1.0 standard
3.48495 0.00085125 standard
3.5055 0.0431299 standard
3.51043 0.0340126 standard
3.51356 0.0503546 standard
3.51713 0.0332955 standard
3.52175 0.0453198 standard
3.54238 0.000915375 standard
4.02468 0.000904 standard
4.04526 0.0451954 standard
4.05 0.0333161 standard
4.0535 0.0506184 standard
4.05656 0.0342429 standard
4.06151 0.0431417 standard
4.08211 0.000837 standard
3.19439 1.0 standard
3.35849 0.0310851 standard
3.39628 0.0318551 standard
3.46437 0.044085 standard
3.61667 0.0603391 standard
3.95034 0.0589991 standard
4.10199 0.0399551 standard
4.16835 0.0242131 standard
3.19439 1.0 standard
3.43204 0.030258 standard
3.49815 0.0471281 standard
3.55141 0.0396831 standard
3.57988 0.0550924 standard
3.65774 0.0106381 standard
3.7835 0.00292212 standard
3.90947 0.0102471 standard
3.9871 0.054334 standard
4.0156 0.0387431 standard
4.06876 0.0457211 standard
4.13457 0.027817 standard
3.19439 1.0 standard
3.45078 0.032315 standard
3.50522 0.048908 standard
3.5402 0.0363323 standard
3.56845 0.0559522 standard
3.72141 0.00190213 standard
3.74899 0.00225012 standard
3.81852 0.00219312 standard
3.84589 0.00179812 standard
3.99857 0.0554762 standard
4.02684 0.035711 standard
4.06182 0.0481224 standard
4.11608 0.0310741 standard
3.19439 1.0 standard
3.45753 0.033449 standard
3.50695 0.0494741 standard
3.53706 0.035671 standard
3.56324 0.0544741 standard
3.6982 0.00157412 standard
3.7836 0.00222112 standard
3.8691 0.00145913 standard
4.0038 0.0540937 standard
4.02998 0.0352512 standard
4.06006 0.0488992 standard
4.10943 0.0325791 standard
3.19439 1.0 standard
3.46313 0.0343774 standard
3.50823 0.0498181 standard
3.53461 0.035278 standard
3.55888 0.0533591 standard
3.68065 0.00144612 standard
3.7592 0.00125913 standard
3.80795 0.001234 standard
3.88676 0.00133113 standard
4.00823 0.0530681 standard
4.03239 0.0349391 standard
4.05877 0.0493382 standard
4.10388 0.0337133 standard
3.19439 1.0 standard
3.48872 0.0393409 standard
3.50414 0.034331 standard
3.51241 0.050444 standard
3.52399 0.033943 standard
3.53727 0.049215 standard
3.59892 0.00106412 standard
3.638 0.000632125 standard
3.92931 0.000590125 standard
3.96829 0.00100512 standard
4.02973 0.049107 standard
4.043 0.0337424 standard
4.05471 0.0503204 standard
4.06281 0.0342635 standard
4.07833 0.0390451 standard
3.19439 1.0 standard
3.4972 0.041337 standard
3.50725 0.0342876 standard
3.51308 0.0506554 standard
3.52051 0.033595 standard
3.52964 0.047286 standard
3.57075 0.000971125 standard
3.99636 0.000937125 standard
4.03742 0.0473489 standard
4.04655 0.0337048 standard
4.05392 0.0505471 standard
4.05993 0.0340484 standard
4.0698 0.041326 standard
3.19439 1.0 standard
3.50137 0.0423001 standard
3.50878 0.0341813 standard
3.51335 0.0504586 standard
3.5188 0.0331491 standard
3.52574 0.0463788 standard
3.55667 0.00093225 standard
4.01044 0.000911125 standard
4.04131 0.04651 standard
4.04826 0.0333473 standard
4.05366 0.0504841 standard
4.05823 0.0341663 standard
4.06563 0.0422721 standard
3.19439 1.0 standard
3.4791 0.000852125 standard
3.50383 0.0427357 standard
3.50973 0.0339847 standard
3.51351 0.050521 standard
3.51773 0.0334012 standard
3.52333 0.0456149 standard
3.54804 0.000928125 standard
4.01897 0.000914125 standard
4.04368 0.0455832 standard
4.04927 0.033252 standard
4.05356 0.0504432 standard
4.05726 0.0341529 standard
4.06318 0.0427327 standard
4.08801 0.000829125 standard
3.19439 1.0 standard
3.4849 0.000852 standard
3.5055 0.0431319 standard
3.51043 0.0340186 standard
3.51356 0.0503586 standard
3.51713 0.0333015 standard
3.52175 0.0453225 standard
3.54233 0.000916 standard
4.02463 0.000904125 standard
4.04526 0.0451977 standard
4.05 0.0333211 standard
4.0535 0.0506224 standard
4.05656 0.0342485 standard
4.06151 0.0431445 standard
4.0822 0.000832 standard
3.19439 1.0 standard
3.48897 0.000848 standard
3.50673 0.0433872 standard
3.51087 0.0337962 standard
3.51361 0.0505048 standard
3.51659 0.0335026 standard
3.52062 0.0452985 standard
3.53832 0.000904375 standard
4.02869 0.00089525 standard
4.04639 0.0452835 standard
4.05042 0.033467 standard
4.05339 0.0503565 standard
4.05622 0.0337273 standard
4.06033 0.042855 standard
4.07804 0.000839 standard
3.19439 1.0 standard
3.49066 0.000849 standard
3.50717 0.0436304 standard
3.51112 0.0340875 standard
3.51361 0.0505651 standard
3.5164 0.0333988 standard
3.52017 0.0447886 standard
3.53665 0.000903125 standard
4.03035 0.000894125 standard
4.04689 0.0452388 standard
4.0506 0.0334399 standard
4.05339 0.0503342 standard
4.05603 0.0336221 standard
4.05989 0.043184 standard
4.07635 0.000842 standard
3.19439 1.0 standard
3.4921 0.000852125 standard
3.50756 0.0436213 standard
3.51118 0.0337341 standard
3.51362 0.0504382 standard
3.5162 0.0334249 standard
3.51973 0.045104 standard
3.53527 0.000894042 standard
4.03183 0.000895042 standard
4.04728 0.045098 standard
4.05081 0.0334179 standard
4.05339 0.0504312 standard
4.05583 0.0337271 standard
4.05945 0.0436135 standard
4.07501 0.000837375 standard
3.19439 1.0 standard
3.49444 0.000872042 standard
3.50825 0.0437496 standard
3.51151 0.0341256 standard
3.51361 0.0503533 standard
3.51599 0.0332331 standard
3.51909 0.0449641 standard
3.53279 0.000894042 standard
4.0342 0.000886 standard
4.04797 0.0446103 standard
4.05109 0.0332609 standard
4.05339 0.0504001 standard
4.05555 0.0336903 standard
4.05876 0.0438303 standard
4.07257 0.000867042 standard
3.19439 1.0 standard
3.49552 0.000877 standard
3.50855 0.0437827 standard
3.51157 0.0337232 standard
3.51366 0.0500566 standard
3.5159 0.0332696 standard
3.51884 0.0444427 standard
3.5318 0.000870042 standard
4.03521 0.000861042 standard
4.04822 0.044807 standard
4.05124 0.0334741 standard
4.0534 0.050255 standard
4.05542 0.0340956 standard
4.05846 0.0438225 standard
4.07159 0.000864 standard
3.19439 1.0 standard
3.49641 0.000874 standard
3.50879 0.044203 standard
3.51167 0.0336333 standard
3.51367 0.050538 standard
3.51567 0.0336433 standard
3.51854 0.0442231 standard
3.53091 0.000864042 standard
4.0361 0.000859042 standard
4.04847 0.0441874 standard
4.05133 0.0333407 standard
4.0534 0.0504424 standard
4.05532 0.0339681 standard
4.05822 0.0442307 standard
4.0706 0.00087 standard
3.19439 1.0 standard
3.49799 0.000870025 standard
3.50929 0.0441463 standard
3.51186 0.033698 standard
3.51367 0.0504413 standard
3.51556 0.0336272 standard
3.5181 0.0446934 standard
3.52936 0.000864042 standard
4.03765 0.000859042 standard
4.04891 0.0445777 standard
4.05152 0.0332407 standard
4.0534 0.0504686 standard
4.05513 0.033983 standard
4.05777 0.0432812 standard
4.06903 0.000869042 standard
3.19439 1.0 standard
3.50043 0.0008695 standard
3.50998 0.0436853 standard
3.5122 0.0342493 standard
3.51366 0.0506182 standard
3.51527 0.0335679 standard
3.51741 0.0445582 standard
3.52699 0.000857333 standard
4.04012 0.000865333 standard
4.0496 0.0445451 standard
4.05174 0.0335205 standard
4.05334 0.0504114 standard
4.05486 0.0333784 standard
4.05708 0.0444343 standard
4.06657 0.000871333 standard
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