Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

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)

N-acetyl-L-alanine

Simulation outputs:

InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01476
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
Note 1 None

Sample description:

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

Spin System Matrix

10 11 12 16 13 14 15
10 1.317 -12.5 -12.5 7.233 0 0 0
11 0 1.317 -12.5 7.233 0 0 0
12 0 0 1.317 7.233 0 0 0
16 0 0 0 4.109 0 0 0
13 0 0 0 0 1.999 -14.9 -14.9
14 0 0 0 0 0 1.999 -14.9
15 0 0 0 0 0 0 1.999

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
0.51206 standard
0.511336 standard
1.0 standard
0.04564 standard
0.128955 standard
0.128725 standard
0.0455318 standard
0.470588 standard
0.535759 standard
1.0 standard
0.05485 standard
0.125654 standard
0.112657 standard
0.0382971 standard
0.488597 standard
0.527215 standard
1.0 standard
0.0510034 standard
0.126812 standard
0.120752 standard
0.0409734 standard
0.497553 standard
0.522667 standard
1.0 standard
0.0485672 standard
0.127691 standard
0.123929 standard
0.043089 standard
0.501283 standard
0.519385 standard
1.0 standard
0.0481926 standard
0.126447 standard
0.126344 standard
0.0440152 standard
0.502994 standard
0.518236 standard
1.0 standard
0.0470624 standard
0.12659 standard
0.12731 standard
0.0440868 standard
0.511807 standard
0.512613 standard
1.0 standard
0.0456618 standard
0.128276 standard
0.128833 standard
0.0452128 standard
0.511337 standard
0.511676 standard
1.0 standard
0.0456361 standard
0.128642 standard
0.128165 standard
0.0453949 standard
0.511421 standard
0.511881 standard
1.0 standard
0.0455728 standard
0.127893 standard
0.128724 standard
0.0456348 standard
0.512816 standard
0.512058 standard
1.0 standard
0.0456518 standard
0.128802 standard
0.128895 standard
0.0456478 standard
0.511939 standard
0.512449 standard
1.0 standard
0.0455986 standard
0.128043 standard
0.12891 standard
0.0456508 standard
0.512066 standard
0.511505 standard
1.0 standard
0.0456208 standard
0.128829 standard
0.129005 standard
0.0456429 standard
0.511069 standard
0.512128 standard
1.0 standard
0.045695 standard
0.129103 standard
0.128675 standard
0.0456611 standard
0.511663 standard
0.512174 standard
1.0 standard
0.045662 standard
0.128982 standard
0.129219 standard
0.0456681 standard
0.51233 standard
0.51279 standard
1.0 standard
0.045681 standard
0.12925 standard
0.128708 standard
0.0456599 standard
0.51177 standard
0.511005 standard
1.0 standard
0.0455947 standard
0.128657 standard
0.128961 standard
0.0455278 standard
0.511941 standard
0.511958 standard
1.0 standard
0.0456068 standard
0.128698 standard
0.128952 standard
0.0454699 standard
0.511619 standard
0.512031 standard
1.0 standard
0.045656 standard
0.127995 standard
0.129014 standard
0.0456751 standard
0.512065 standard
0.512151 standard
1.0 standard
0.0456158 standard
0.128374 standard
0.128675 standard
0.0455556 standard
View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks