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)

Beta-Alanine

Simulation outputs:

InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.00556
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Note 1 Oscar Li

Sample description:

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

Spin System Matrix

7 8 9 10
7 2.548 -12.4 6.763 7.761
8 0 2.548 5.99 6.579
9 0 0 3.155 -12.529
10 0 0 0 3.155

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
2.53624 0.494963 standard
2.54751 0.999155 standard
2.5588 0.527295 standard
3.1439 0.527609 standard
3.15517 1.00167 standard
3.16646 0.495194 standard
2.33368 0.255475 standard
2.38656 0.311048 standard
2.47983 0.392526 standard
2.54659 1.0 standard
2.6743 0.840631 standard
2.69867 0.932529 standard
2.89346 0.036251 standard
3.00381 0.931504 standard
3.02853 0.837764 standard
3.15617 0.992843 standard
3.22266 0.392897 standard
3.31625 0.311223 standard
3.36882 0.255869 standard
2.41436 0.325685 standard
2.43764 0.355531 standard
2.52206 0.577823 standard
2.54672 1.0 standard
2.64151 0.759314 standard
2.65434 0.795002 standard
3.04823 0.792449 standard
3.06133 0.755924 standard
3.15604 0.995901 standard
3.18047 0.579698 standard
3.26517 0.35611 standard
3.28824 0.326488 standard
2.45164 0.364988 standard
2.46402 0.382389 standard
2.54657 1.00001 standard
2.62241 0.720798 standard
2.62872 0.73448 standard
3.07381 0.728841 standard
3.08049 0.714405 standard
3.15623 0.997409 standard
3.23869 0.383277 standard
3.25095 0.366049 standard
2.46355 0.376287 standard
2.47295 0.389388 standard
2.54636 1.00002 standard
2.61562 0.702042 standard
2.61979 0.709643 standard
3.0827 0.702242 standard
3.08734 0.693845 standard
3.15632 0.994969 standard
3.22977 0.390635 standard
3.23904 0.377718 standard
2.473 0.387429 standard
2.48006 0.397212 standard
2.54621 0.999081 standard
2.61236 0.693653 standard
3.09015 0.689036 standard
3.15655 1.00002 standard
3.22266 0.398956 standard
3.22958 0.389372 standard
2.5129 0.437134 standard
2.54658 1.00003 standard
2.58052 0.586086 standard
3.12218 0.586395 standard
3.15611 0.993993 standard
3.1898 0.437368 standard
2.52464 0.457249 standard
2.54718 1.00009 standard
2.56976 0.559925 standard
3.13294 0.560216 standard
3.15553 0.99902 standard
3.17802 0.464923 standard
2.53044 0.47372 standard
2.54735 0.999897 standard
2.56431 0.549681 standard
3.13835 0.544378 standard
3.15531 1.0 standard
3.17222 0.481439 standard
2.53391 0.485418 standard
2.54743 1.0009 standard
2.56098 0.541981 standard
3.14167 0.53607 standard
3.15523 0.998346 standard
3.16875 0.493378 standard
2.53624 0.494962 standard
2.54751 0.999156 standard
2.5588 0.527295 standard
3.1439 0.527609 standard
3.15517 1.00167 standard
3.16646 0.495192 standard
2.53788 0.501061 standard
2.54756 1.00186 standard
2.55726 0.524043 standard
3.14544 0.524318 standard
3.15515 0.992453 standard
3.16483 0.501333 standard
2.53857 0.503328 standard
2.54756 1.00175 standard
2.55657 0.519104 standard
3.14613 0.519451 standard
3.15513 0.988613 standard
3.16413 0.503531 standard
2.53906 0.50392 standard
2.54756 1.00204 standard
2.55602 0.523582 standard
3.14663 0.520652 standard
3.1551 0.993045 standard
3.16359 0.51296 standard
2.54006 0.49946 standard
2.54756 0.991428 standard
2.55508 0.510434 standard
3.14757 0.514742 standard
3.15511 1.00002 standard
3.1626 0.51074 standard
2.54045 0.494673 standard
2.54759 0.987012 standard
2.55473 0.511268 standard
3.14797 0.511591 standard
3.15509 1.0016 standard
3.1622 0.507056 standard
2.5408 0.507028 standard
2.54759 0.985745 standard
2.55434 0.512145 standard
3.14832 0.507334 standard
3.15509 1.00173 standard
3.1619 0.507242 standard
2.54139 0.507429 standard
2.54761 0.995388 standard
2.55374 0.513772 standard
3.14891 0.507796 standard
3.15509 1.00198 standard
3.16121 0.50788 standard
2.54239 0.508211 standard
2.54761 1.00245 standard
2.55285 0.517026 standard
3.14985 0.517299 standard
3.15509 1.00191 standard
3.16032 0.508483 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