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

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

L-Tryptophan

Simulation outputs:

InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01366
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
Note 1 Oscar Li

Sample description:

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

Spin System Matrix

16 17 18 19 20 21 22 23
16 7.189 7.289 8.265 0 0 0 0 0
17 0 7.271 0 7.961 0 0 0 0
18 0 0 7.527 0.518 0 0 0 0
19 0 0 0 7.72 0 0 0 0
20 0 0 0 0 3.293 -15.734 0 8.227
21 0 0 0 0 0 3.469 0 4.873
22 0 0 0 0 0 0 7.303 0
23 0 0 0 0 0 0 0 4.036

Spectra

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

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PPM Amplitude Peak Type
0.217613 standard
0.22124 standard
0.294045 standard
0.291591 standard
0.298189 standard
0.300383 standard
0.225022 standard
0.222375 standard
0.264171 standard
0.283328 standard
0.283318 standard
0.264171 standard
0.215705 standard
0.415027 standard
0.308854 standard
0.292498 standard
0.459787 standard
0.240553 standard
1.0 standard
0.494695 standard
0.45406 standard
0.485216 standard
0.461897 standard
2.125e-06 standard
0.0150361 standard
0.0195951 standard
0.213576 standard
0.254351 standard
0.635284 standard
0.030674 standard
0.225531 standard
0.165669 standard
0.137497 standard
0.0925744 standard
0.0305831 standard
0.186113 standard
0.301571 standard
1.0 standard
0.378136 standard
0.209393 standard
0.289121 standard
0.144186 standard
0.100556 standard
0.102913 standard
1.125e-06 standard
0.0305414 standard
0.0362362 standard
0.259438 standard
0.313399 standard
0.457212 standard
0.430149 standard
0.0401934 standard
0.0313424 standard
0.232989 standard
0.195058 standard
0.176696 standard
0.127406 standard
0.0427121 standard
0.237893 standard
0.364756 standard
1.0 standard
0.183675 standard
0.28737 standard
0.148971 standard
0.183522 standard
0.291527 standard
0.13851 standard
0.151948 standard
0.0260391 standard
1.125e-06 standard
0.0522813 standard
0.060176 standard
0.305135 standard
0.595635 standard
0.421012 standard
0.0613939 standard
0.0538074 standard
0.258981 standard
0.231581 standard
0.2163 standard
0.164899 standard
0.062225 standard
0.26116 standard
0.240188 standard
0.48132 standard
0.406374 standard
1.00001 standard
0.162077 standard
0.0807425 standard
0.32574 standard
0.129618 standard
0.219796 standard
0.081945 standard
0.343976 standard
0.14894 standard
0.208879 standard
0.0288281 standard
1.125e-06 standard
0.0641853 standard
0.0733938 standard
0.324344 standard
0.741267 standard
0.428871 standard
0.0733592 standard
0.0668811 standard
0.271879 standard
0.248097 standard
0.233969 standard
0.181864 standard
0.0736373 standard
0.284119 standard
0.25896 standard
0.524896 standard
0.386486 standard
1.0 standard
0.166017 standard
0.0697992 standard
0.350772 standard
0.135835 standard
0.247952 standard
0.0724613 standard
0.368982 standard
0.16648 standard
0.237642 standard
0.028633 standard
0.0754053 standard
0.085816 standard
0.336624 standard
0.543852 standard
0.499115 standard
0.432124 standard
0.084608 standard
0.079309 standard
0.28036 standard
0.259879 standard
0.246835 standard
0.194991 standard
0.0843032 standard
0.304204 standard
0.557756 standard
0.387828 standard
1.00001 standard
0.177477 standard
0.0607584 standard
0.373936 standard
0.148885 standard
0.270794 standard
0.0579622 standard
0.388075 standard
0.265082 standard
0.0272613 standard
0.138778 standard
0.15288 standard
0.31943 standard
0.35945 standard
0.330664 standard
0.363497 standard
0.146991 standard
0.14942 standard
0.272313 standard
0.271223 standard
0.264521 standard
0.227554 standard
0.142626 standard
0.383574 standard
0.401476 standard
0.359255 standard
0.455621 standard
1.00001 standard
0.012102 standard
0.488742 standard
0.367503 standard
0.0116091 standard
0.447997 standard
0.405333 standard
0.166093 standard
0.179699 standard
0.295574 standard
0.317617 standard
0.303265 standard
0.323604 standard
0.17409 standard
0.177951 standard
0.2623 standard
0.267265 standard
0.262988 standard
0.232237 standard
0.168872 standard
0.388739 standard
0.341443 standard
0.311393 standard
0.444353 standard
1.0 standard
0.48234 standard
0.40163 standard
0.45823 standard
0.418791 standard
0.193012 standard
0.206333 standard
0.300096 standard
0.315264 standard
0.306888 standard
0.322342 standard
0.205559 standard
0.205714 standard
0.273806 standard
0.286393 standard
0.279428 standard
0.249866 standard
0.195483 standard
0.409514 standard
0.332985 standard
0.309458 standard
0.463312 standard
0.26257 standard
1.0 standard
0.500202 standard
0.441278 standard
0.485751 standard
0.45073 standard
0.205311 standard
0.21787 standard
0.293853 standard
0.304066 standard
0.303959 standard
0.306911 standard
0.217288 standard
0.213827 standard
0.26922 standard
0.286955 standard
0.27649 standard
0.2578 standard
0.207778 standard
0.416314 standard
0.319432 standard
0.29973 standard
0.463398 standard
0.243242 standard
1.0 standard
0.498519 standard
0.451073 standard
0.485257 standard
0.458861 standard
0.217607 standard
0.221236 standard
0.294056 standard
0.291601 standard
0.298202 standard
0.300397 standard
0.225019 standard
0.222371 standard
0.264177 standard
0.283341 standard
0.283331 standard
0.264177 standard
0.215701 standard
0.415057 standard
0.30887 standard
0.29251 standard
0.459808 standard
0.240556 standard
1.0 standard
0.494714 standard
0.454072 standard
0.485235 standard
0.461908 standard
0.22293 standard
0.226619 standard
0.28937 standard
0.286669 standard
0.293456 standard
0.295444 standard
0.230267 standard
0.227871 standard
0.264606 standard
0.283788 standard
0.283782 standard
0.264606 standard
0.221698 standard
0.414431 standard
0.301407 standard
0.287328 standard
0.463458 standard
0.240884 standard
1.0 standard
0.490694 standard
0.458774 standard
0.485857 standard
0.466301 standard
0.225076 standard
0.228873 standard
0.287465 standard
0.284585 standard
0.291581 standard
0.293488 standard
0.232488 standard
0.230202 standard
0.264812 standard
0.283773 standard
0.283542 standard
0.26445 standard
0.224063 standard
0.416021 standard
0.298411 standard
0.285265 standard
0.462836 standard
0.241691 standard
1.0 standard
0.489501 standard
0.460125 standard
0.485516 standard
0.467716 standard
0.226874 standard
0.230701 standard
0.285828 standard
0.282892 standard
0.289802 standard
0.291653 standard
0.234626 standard
0.23244 standard
0.264499 standard
0.283777 standard
0.284014 standard
0.264884 standard
0.22619 standard
0.412938 standard
0.295745 standard
0.28349 standard
0.457341 standard
0.242319 standard
1.0 standard
0.489416 standard
0.465882 standard
0.485366 standard
0.465087 standard
0.229946 standard
0.233882 standard
0.282986 standard
0.279855 standard
0.286527 standard
0.288318 standard
0.23758 standard
0.235484 standard
0.264686 standard
0.284258 standard
0.284255 standard
0.264686 standard
0.229641 standard
0.409523 standard
0.292202 standard
0.28622 standard
0.457276 standard
0.238818 standard
1.0 standard
0.485969 standard
0.461133 standard
0.473698 standard
0.473694 standard
0.231351 standard
0.235242 standard
0.281754 standard
0.278596 standard
0.285724 standard
0.287432 standard
0.239237 standard
0.237251 standard
0.264788 standard
0.284415 standard
0.284412 standard
0.264788 standard
0.231146 standard
0.408321 standard
0.290338 standard
0.284683 standard
0.458907 standard
0.239494 standard
1.0 standard
0.486986 standard
0.463358 standard
0.480937 standard
0.47541 standard
0.232516 standard
0.236546 standard
0.280735 standard
0.277421 standard
0.28434 standard
0.286054 standard
0.239946 standard
0.237932 standard
0.264952 standard
0.283724 standard
0.283722 standard
0.264952 standard
0.23195 standard
0.408326 standard
0.288753 standard
0.28336 standard
0.454381 standard
0.23981 standard
1.0 standard
0.489368 standard
0.466773 standard
0.478335 standard
0.478332 standard
0.234488 standard
0.23845 standard
0.278765 standard
0.275465 standard
0.282616 standard
0.284256 standard
0.242559 standard
0.240677 standard
0.265298 standard
0.283865 standard
0.283525 standard
0.264762 standard
0.234846 standard
0.418371 standard
0.28601 standard
0.281168 standard
0.452027 standard
0.241884 standard
1.0 standard
0.494775 standard
0.462298 standard
0.478461 standard
0.484667 standard
0.23768 standard
0.241715 standard
0.275799 standard
0.27231 standard
0.279087 standard
0.280703 standard
0.245426 standard
0.2436 standard
0.265041 standard
0.285576 standard
0.285575 standard
0.265041 standard
0.242884 standard
0.423208 standard
0.276698 standard
0.277428 standard
0.452023 standard
0.244237 standard
1.0 standard
0.475793 standard
0.475792 standard
0.476499 standard
0.476496 standard
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