Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

Phenylacetylglycine

Simulation outputs:

InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01600
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
pKa 3.99StrongestAcidic(HMDB00821)
pKa -2.8StrongestBasic(HMDB00821)
Note 1 None

Sample description:

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

Spin System Matrix

15 16 18 19 17 20 21 22 23
15 7.345 7.518 1.465 1.465 7.518 0 0 0 0
16 0 7.402 7.414 0 0 0 0 0 0
18 0 0 7.339 0 0 0 0 0 0
19 0 0 0 7.339 7.414 0 0 0 0
17 0 0 0 0 7.402 0 0 0 0
20 0 0 0 0 0 3.657 -12.4 0 0
21 0 0 0 0 0 0 3.657 0 0
22 0 0 0 0 0 0 0 3.734 -12.4
23 0 0 0 0 0 0 0 0 3.734

Spectra

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

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PPM Amplitude Peak Type
0.999956 standard
1.0 standard
0.324373 standard
0.564997 standard
0.154914 standard
0.341516 standard
0.287767 standard
0.117551 standard
0.494833 standard
0.494835 standard
1.0 standard
0.524695 standard
0.524697 standard
1.00001 standard
0.594961 standard
0.594962 standard
1.0 standard
0.00863013 standard
0.643325 standard
0.643327 standard
1.0 standard
0.00986213 standard
0.702901 standard
0.702903 standard
1.0 standard
0.0114151 standard
0.999993 standard
1.0 standard
0.145275 standard
0.170042 standard
0.671557 standard
0.579961 standard
0.196724 standard
0.0640182 standard
0.0425812 standard
0.999984 standard
1.0 standard
0.215442 standard
0.212031 standard
0.570022 standard
0.262313 standard
0.436139 standard
0.213813 standard
0.207067 standard
0.0772932 standard
0.0658487 standard
0.999972 standard
1.0 standard
0.274264 standard
0.557103 standard
0.187994 standard
0.378204 standard
0.241799 standard
0.250684 standard
0.0977014 standard
0.999956 standard
1.0 standard
0.323829 standard
0.5649 standard
0.154854 standard
0.341432 standard
0.287839 standard
0.117551 standard
0.999936 standard
1.0 standard
0.372995 standard
0.58474 standard
0.135005 standard
0.128159 standard
0.311742 standard
0.32493 standard
0.13796 standard
0.999913 standard
1.0 standard
0.415755 standard
0.59136 standard
0.12262 standard
0.121219 standard
0.287665 standard
0.364393 standard
0.157407 standard
0.9999 standard
1.0 standard
0.429603 standard
0.594366 standard
0.117834 standard
0.118726 standard
0.278472 standard
0.380979 standard
0.165238 standard
0.999887 standard
1.0 standard
0.434844 standard
0.587983 standard
0.113827 standard
0.116809 standard
0.272722 standard
0.399027 standard
0.173698 standard
0.999857 standard
1.0 standard
0.432668 standard
0.58255 standard
0.106298 standard
0.11407 standard
0.281669 standard
0.431461 standard
0.183374 standard
0.99984 standard
1.0 standard
0.428868 standard
0.570237 standard
0.103967 standard
0.112276 standard
0.288669 standard
0.448297 standard
0.185716 standard
0.999823 standard
1.0 standard
0.418394 standard
0.559773 standard
0.100384 standard
0.110817 standard
0.293073 standard
0.456493 standard
0.191432 standard
0.999786 standard
1.0 standard
0.391048 standard
0.518166 standard
0.095511 standard
0.1076 standard
0.300246 standard
0.471788 standard
0.198027 standard
0.999701 standard
1.0 standard
0.358344 standard
0.448578 standard
0.104273 standard
0.296075 standard
0.48362 standard
0.206982 standard
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