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 499.84(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 qm 19,20?17,18
Note 2
Note 3 Shows 14N coupling (but not to methyls??

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 3.195 -12.5 -12.5 0 0 0 0 0 0 0 0 0 0
9 0 3.195 -12.5 0 0 0 0 0 0 0 0 0 0
10 0 0 3.195 0 0 0 0 0 0 0 0 0 0
11 0 0 0 3.195 -12.5 -12.5 0 0 0 0 0 0 0
12 0 0 0 0 3.195 -12.5 0 0 0 0 0 0 0
13 0 0 0 0 0 3.195 0 0 0 0 0 0 0
14 0 0 0 0 0 0 3.195 -12.5 -12.5 0 0 0 0
15 0 0 0 0 0 0 0 3.195 -12.5 0 0 0 0
16 0 0 0 0 0 0 0 0 3.195 0 0 0 0
17 0 0 0 0 0 0 0 0 0 3.514 -17.46 2.5 7.5
18 0 0 0 0 0 0 0 0 0 0 3.514 7.5 2.5
19 0 0 0 0 0 0 0 0 0 0 0 4.043 -14.867
20 0 0 0 0 0 0 0 0 0 0 0 0 4.062

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.065018 standard
0.0744271 standard
0.0541807 standard
0.0688828 standard
0.00345405 standard
0.00445756 standard
0.004682 standard
0.00624222 standard
0.0378161 standard
0.058115 standard
0.0552798 standard
0.0548891 standard
0.0572375 standard
0.035043 standard
0.006328 standard
0.00451002 standard
0.00440656 standard
0.00325906 standard
1.0 standard
0.0657231 standard
0.074283 standard
0.0596111 standard
0.0963501 standard
0.0935151 standard
0.0533501 standard
0.0636433 standard
0.0417101 standard
1.0 standard
0.0562911 standard
0.078207 standard
0.072276 standard
0.0708161 standard
0.0740331 standard
0.049096 standard
1.0 standard
0.057474 standard
0.077089 standard
0.085726 standard
0.009398 standard
0.00878312 standard
0.0838988 standard
0.0744842 standard
0.053728 standard
1.0 standard
0.0583612 standard
0.0774 standard
0.085354 standard
0.004563 standard
0.00423712 standard
0.0842631 standard
0.0749842 standard
0.0552631 standard
1.0 standard
0.0591921 standard
0.0775612 standard
0.0837462 standard
0.00291413 standard
0.00275012 standard
0.0829966 standard
0.075423 standard
0.0564315 standard
1.0 standard
0.063286 standard
0.0774056 standard
0.0747965 standard
0.000838125 standard
0.000799125 standard
0.00153613 standard
0.0731327 standard
0.0728158 standard
0.0590356 standard
0.00132213 standard
1.0 standard
0.064614 standard
0.0758913 standard
0.0714369 standard
0.00201012 standard
0.00350812 standard
0.06229 standard
0.066619 standard
0.0674408 standard
0.0541536 standard
0.003296 standard
0.00183212 standard
1.0 standard
0.0648799 standard
0.0747595 standard
0.0697799 standard
0.00271612 standard
0.00363737 standard
0.00411825 standard
0.0448906 standard
0.0554126 standard
0.0625982 standard
0.0620075 standard
0.0526593 standard
0.0403001 standard
0.003918 standard
0.00358238 standard
0.00247422 standard
1.0 standard
0.0650137 standard
0.074416 standard
0.0541667 standard
0.0688768 standard
0.00345405 standard
0.00444645 standard
0.00469622 standard
0.00624712 standard
0.037809 standard
0.058107 standard
0.0552618 standard
0.0548721 standard
0.0572303 standard
0.0350368 standard
0.006326 standard
0.00450903 standard
0.00440645 standard
0.00326006 standard
1.0 standard
0.065255 standard
0.0789753 standard
0.0685452 standard
0.0042115 standard
0.00559829 standard
0.00519022 standard
0.00692438 standard
0.0337213 standard
0.0677129 standard
0.0681946 standard
0.0324955 standard
0.00688378 standard
0.00501508 standard
0.00543214 standard
0.00400841 standard
1.0 standard
0.0671339 standard
0.0904364 standard
0.067724 standard
0.00496128 standard
0.00723877 standard
0.00767192 standard
0.0315824 standard
0.0697349 standard
0.0677292 standard
0.0305306 standard
0.00765096 standard
0.0071519 standard
0.00481645 standard
1.0 standard
0.0678975 standard
0.0968727 standard
0.0675832 standard
0.00524576 standard
0.00818138 standard
0.00823728 standard
0.0303355 standard
0.0619685 standard
0.0606216 standard
0.0302353 standard
0.0082524 standard
0.00811107 standard
0.00520276 standard
1.0 standard
0.00145613 standard
0.0681192 standard
0.103012 standard
0.0683768 standard
0.00144113 standard
0.00557342 standard
0.00903709 standard
0.0088671 standard
0.0297117 standard
0.057624 standard
0.0459669 standard
0.0451425 standard
0.0564736 standard
0.029623 standard
0.00886276 standard
0.00897 standard
0.00553042 standard
1.0 standard
0.00178163 standard
0.0665033 standard
0.109993 standard
0.0664011 standard
0.0017725 standard
0.00625221 standard
0.0106107 standard
0.009113 standard
0.0284891 standard
0.0528762 standard
0.0392864 standard
0.0392211 standard
0.0527379 standard
0.0285658 standard
0.00920614 standard
0.0106135 standard
0.00620865 standard
1.0 standard
0.00180963 standard
0.0656254 standard
0.112096 standard
0.0654856 standard
0.00179533 standard
0.00655795 standard
0.0113053 standard
0.008964 standard
0.0280136 standard
0.0515543 standard
0.0437099 standard
0.0514356 standard
0.0280864 standard
0.00904026 standard
0.0113094 standard
0.00651469 standard
1.0 standard
0.00184601 standard
0.0652411 standard
0.1138 standard
0.0651295 standard
0.00183733 standard
0.00686801 standard
0.011906 standard
0.00885329 standard
0.0277476 standard
0.0504971 standard
0.0506938 standard
0.0502186 standard
0.027623 standard
0.00893355 standard
0.0119521 standard
0.00682367 standard
1.0 standard
0.00189347 standard
0.0648902 standard
0.116324 standard
0.0651424 standard
0.0018851 standard
0.00742806 standard
0.012968 standard
0.00925213 standard
0.0271004 standard
0.0485994 standard
0.0431364 standard
0.0480881 standard
0.02718 standard
0.00927477 standard
0.013095 standard
0.00741725 standard
1.0 standard
0.0019639 standard
0.0650601 standard
0.115898 standard
0.0650592 standard
0.0019619 standard
0.00841644 standard
0.0145682 standard
0.010057 standard
0.0257437 standard
0.0454294 standard
0.026902 standard
0.026883 standard
0.0454243 standard
0.0257903 standard
0.0100926 standard
0.0148577 standard
0.00837596 standard
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