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)

L-kynurenine

Simulation outputs:

InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01257
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
Note 1 17,19?16,18

Sample description:

Compound Type Concentration
L-Kynurenine Solute 100mM
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
16 6.782 7.495 0 8.027 0 0 0
17 0 7.399 8.444 0 0 0 0
18 0 0 6.857 0 0 0 0
19 0 0 0 7.808 0 0 0
20 0 0 0 0 3.695 -12.4 5.277
21 0 0 0 0 0 3.695 5.277
22 0 0 0 0 0 0 4.139

Spectra

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

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PPM Amplitude Peak Type
0.949916 standard
1.00009 standard
0.278037 standard
0.485865 standard
0.251536 standard
0.240042 standard
0.459258 standard
0.256474 standard
0.455013 standard
0.487874 standard
0.260646 standard
0.425396 standard
0.229497 standard
0.470233 standard
0.470225 standard
2.125e-06 standard
0.557809 standard
1.0 standard
0.367564 standard
0.312654 standard
0.14165 standard
0.144557 standard
0.492949 standard
0.80313 standard
0.373652 standard
0.262251 standard
0.43603 standard
0.301031 standard
1.125e-06 standard
0.69195 standard
1.0 standard
0.329671 standard
0.37499 standard
0.172366 standard
0.174061 standard
0.633904 standard
0.700745 standard
0.327192 standard
0.313344 standard
0.150141 standard
0.452293 standard
0.354914 standard
1.125e-06 standard
0.765678 standard
1.0 standard
0.312523 standard
0.411355 standard
0.191679 standard
0.190127 standard
0.544283 standard
0.526951 standard
0.425485 standard
0.582864 standard
0.307855 standard
0.366026 standard
0.166796 standard
0.471016 standard
0.390423 standard
0.789769 standard
1.0 standard
0.30712 standard
0.423202 standard
0.198549 standard
0.195615 standard
0.50511 standard
0.484766 standard
0.383129 standard
0.556422 standard
0.30077 standard
0.378827 standard
0.174136 standard
0.4727 standard
0.401818 standard
0.809939 standard
1.0 standard
0.303085 standard
0.43194 standard
0.20437 standard
0.200144 standard
0.483353 standard
0.469373 standard
0.366437 standard
0.540387 standard
0.29531 standard
0.386397 standard
0.179592 standard
0.473949 standard
0.409471 standard
0.901094 standard
1.00002 standard
0.285731 standard
0.469491 standard
0.234208 standard
0.222638 standard
0.45274 standard
0.344468 standard
0.475756 standard
0.498706 standard
0.271546 standard
0.413204 standard
0.210548 standard
0.476668 standard
0.44298 standard
0.933056 standard
1.00004 standard
0.280467 standard
0.480575 standard
0.24541 standard
0.233996 standard
0.45612 standard
0.266239 standard
0.450309 standard
0.491063 standard
0.264235 standard
0.422831 standard
0.222809 standard
0.472274 standard
0.460808 standard
0.949905 standard
1.00009 standard
0.278051 standard
0.485862 standard
0.251544 standard
0.240041 standard
0.459256 standard
0.256478 standard
0.454997 standard
0.487865 standard
0.260645 standard
0.425378 standard
0.229375 standard
0.47022 standard
0.470212 standard
0.96067 standard
1.00026 standard
0.277127 standard
0.489869 standard
0.255801 standard
0.244977 standard
0.459504 standard
0.251769 standard
0.459512 standard
0.486364 standard
0.256065 standard
0.429071 standard
0.236341 standard
0.472934 standard
0.472795 standard
0.98296 standard
1.00001 standard
0.268846 standard
0.495284 standard
0.26955 standard
0.249057 standard
0.463849 standard
0.253302 standard
0.472321 standard
0.483594 standard
0.254174 standard
0.432264 standard
0.244659 standard
0.478299 standard
0.478299 standard
0.985676 standard
1.0003 standard
0.268781 standard
0.496033 standard
0.269601 standard
0.250174 standard
0.463779 standard
0.250619 standard
0.472964 standard
0.482744 standard
0.251607 standard
0.437861 standard
0.246456 standard
0.478492 standard
0.478491 standard
0.986401 standard
1.00005 standard
0.268932 standard
0.496414 standard
0.269808 standard
0.250346 standard
0.466049 standard
0.250705 standard
0.473579 standard
0.482747 standard
0.2515 standard
0.432769 standard
0.246962 standard
0.478999 standard
0.478998 standard
0.987977 standard
1.00007 standard
0.26952 standard
0.496643 standard
0.269518 standard
0.250558 standard
0.46436 standard
0.25085 standard
0.478548 standard
0.478389 standard
0.249376 standard
0.434182 standard
0.249083 standard
0.479241 standard
0.479241 standard
0.999393 standard
1.0003 standard
0.270939 standard
0.500108 standard
0.272008 standard
0.251975 standard
0.468434 standard
0.252222 standard
0.481376 standard
0.481266 standard
0.25099 standard
0.442211 standard
0.250992 standard
0.482362 standard
0.482362 standard
1.00031 standard
1.00031 standard
0.270561 standard
0.499545 standard
0.271684 standard
0.25173 standard
0.471297 standard
0.251902 standard
0.481233 standard
0.48114 standard
0.250557 standard
0.437622 standard
0.250911 standard
0.48207 standard
0.48207 standard
0.999182 standard
1.0003 standard
0.271556 standard
0.500598 standard
0.271556 standard
0.251818 standard
0.47026 standard
0.251965 standard
0.481368 standard
0.481288 standard
0.250635 standard
0.433512 standard
0.251005 standard
0.4823 standard
0.4823 standard
1.0003 standard
0.998952 standard
0.271728 standard
0.500653 standard
0.271728 standard
0.251626 standard
0.467283 standard
0.251737 standard
0.481219 standard
0.481159 standard
0.251014 standard
0.434304 standard
0.250606 standard
0.48199 standard
0.48199 standard
1.0003 standard
1.0003 standard
0.271031 standard
0.500019 standard
0.271031 standard
0.251078 standard
0.468927 standard
0.251868 standard
0.481134 standard
0.481098 standard
0.250898 standard
0.441174 standard
0.250899 standard
0.48222 standard
0.48222 standard
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