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)

2-Furoylglycine

Simulation outputs:

InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01178
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)
Note 1 14?15

Sample description:

Compound Type Concentration
2-furoylglycine 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 14 15 16 17
13 6.621 1.781 3.58 0 0
14 0 7.673 0.748 0 0
15 0 0 7.165 0 0
16 0 0 0 3.915 -12.4
17 0 0 0 0 3.915

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.137649 standard
0.145601 standard
0.145601 standard
0.137649 standard
0.171526 standard
0.173074 standard
0.173074 standard
0.171526 standard
0.182597 standard
0.196892 standard
0.196892 standard
0.182597 standard
1.0 standard
0.11309 standard
0.129071 standard
0.159936 standard
0.165623 standard
0.192905 standard
0.201983 standard
0.14469 standard
0.146312 standard
0.191247 standard
0.200089 standard
0.194103 standard
0.172972 standard
1.0 standard
0.122511 standard
0.135067 standard
0.157313 standard
0.156159 standard
0.187744 standard
0.191671 standard
0.154169 standard
0.153611 standard
0.187862 standard
0.200749 standard
0.196271 standard
0.178943 standard
1.0 standard
0.12606 standard
0.136452 standard
0.154296 standard
0.150003 standard
0.183936 standard
0.185624 standard
0.159296 standard
0.157346 standard
0.184269 standard
0.198767 standard
0.195925 standard
0.181066 standard
1.0 standard
0.128343 standard
0.136457 standard
0.154386 standard
0.147436 standard
0.182811 standard
0.184412 standard
0.160945 standard
0.15911 standard
0.182208 standard
0.197074 standard
0.197074 standard
0.182204 standard
1.0 standard
0.129175 standard
0.137361 standard
0.153484 standard
0.146355 standard
0.182216 standard
0.183781 standard
0.161778 standard
0.159954 standard
0.181818 standard
0.196943 standard
0.196943 standard
0.181814 standard
1.0 standard
0.133561 standard
0.141504 standard
0.149427 standard
0.141948 standard
0.175886 standard
0.177453 standard
0.16689 standard
0.165218 standard
0.181701 standard
0.19664 standard
0.198011 standard
0.183864 standard
1.0 standard
0.136173 standard
0.143933 standard
0.14663 standard
0.139042 standard
0.173302 standard
0.174852 standard
0.17131 standard
0.169726 standard
0.182619 standard
0.196884 standard
0.196884 standard
0.182619 standard
1.0 standard
0.13759 standard
0.145225 standard
0.14556 standard
0.138036 standard
0.170611 standard
0.172221 standard
0.172222 standard
0.170611 standard
0.186264 standard
0.199644 standard
0.196806 standard
0.181783 standard
1.0 standard
0.137641 standard
0.145589 standard
0.145589 standard
0.137641 standard
0.171502 standard
0.173049 standard
0.173049 standard
0.171502 standard
0.182563 standard
0.196857 standard
0.196857 standard
0.182563 standard
1.0 standard
0.137641 standard
0.145588 standard
0.145589 standard
0.137641 standard
0.17432 standard
0.175672 standard
0.170487 standard
0.168732 standard
0.179719 standard
0.1957 standard
0.1957 standard
0.179718 standard
1.0 standard
0.138181 standard
0.145838 standard
0.145259 standard
0.137405 standard
0.169752 standard
0.171376 standard
0.177684 standard
0.176429 standard
0.180283 standard
0.195193 standard
0.195193 standard
0.180283 standard
1.0 standard
0.137641 standard
0.145588 standard
0.145588 standard
0.137641 standard
0.171577 standard
0.173119 standard
0.173119 standard
0.171577 standard
0.182527 standard
0.196885 standard
0.196885 standard
0.182527 standard
1.0 standard
0.137153 standard
0.144861 standard
0.145508 standard
0.138018 standard
0.174491 standard
0.17587 standard
0.17587 standard
0.174491 standard
0.177788 standard
0.193981 standard
0.19921 standard
0.186097 standard
1.0 standard
0.137642 standard
0.145588 standard
0.145588 standard
0.137642 standard
0.174512 standard
0.175869 standard
0.175869 standard
0.174512 standard
0.17721 standard
0.194821 standard
0.194821 standard
0.17721 standard
1.0 standard
0.137575 standard
0.145481 standard
0.145481 standard
0.137575 standard
0.170622 standard
0.172167 standard
0.172167 standard
0.170622 standard
0.181711 standard
0.196253 standard
0.196253 standard
0.181711 standard
1.0 standard
0.137642 standard
0.145588 standard
0.145588 standard
0.137642 standard
0.167195 standard
0.168953 standard
0.168953 standard
0.167195 standard
0.188082 standard
0.199324 standard
0.199324 standard
0.188082 standard
1.0 standard
0.13815 standard
0.146321 standard
0.145463 standard
0.136974 standard
0.16959 standard
0.171135 standard
0.171135 standard
0.16959 standard
0.181449 standard
0.197936 standard
0.197936 standard
0.181449 standard
1.0 standard
0.137381 standard
0.145167 standard
0.145167 standard
0.137381 standard
0.168449 standard
0.170009 standard
0.170009 standard
0.168449 standard
0.205614 standard
0.196089 standard
0.179956 standard
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