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)

L-glutamine

Simulation outputs:

InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01157
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
pKa 2.17
pKa 9.13
Note 1 None

Sample description:

Compound Type Concentration
Glutamine 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 11 12 15
13 2.454 -14.211 9.364 6.921 1.622
14 0 2.426 6.025 9.491 0.156
11 0 0 2.134 -19.585 4.792
12 0 0 0 2.118 7.285
15 0 0 0 0 3.76

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
2.04687 0.0160378 standard
2.06702 0.0328783 standard
2.09624 0.328536 standard
2.10056 0.356599 standard
2.1156 0.998469 standard
2.13244 0.99182 standard
2.13673 1.00005 standard
2.15286 0.636043 standard
2.18483 0.0296806 standard
2.20134 0.013746 standard
2.38121 0.0798933 standard
2.39968 0.122626 standard
2.40207 0.122183 standard
2.41686 0.641122 standard
2.42553 0.607586 standard
2.43635 0.935886 standard
2.44458 0.835321 standard
2.4541 0.618107 standard
2.4651 0.405512 standard
2.48019 0.131657 standard
2.50206 0.053291 standard
3.74549 0.446337 standard
3.75996 0.834656 standard
3.77457 0.44199 standard
1.76397 0.0445411 standard
1.8824 0.110725 standard
2.04159 0.297513 standard
2.1895 0.700993 standard
2.30725 1.0 standard
2.43799 0.585157 standard
2.60547 0.143711 standard
2.70267 0.0719601 standard
3.33588 0.0111671 standard
3.62778 0.168471 standard
3.75226 0.289959 standard
3.88795 0.147459 standard
1.8982 0.099936 standard
1.95862 0.162496 standard
1.99604 0.226189 standard
2.06723 0.549949 standard
2.17352 0.969592 standard
2.26034 0.726473 standard
2.3468 1.0 standard
2.44427 0.854789 standard
2.55635 0.288675 standard
2.60482 0.156678 standard
3.6667 0.282435 standard
3.75514 0.513129 standard
3.85338 0.256338 standard
1.96211 0.134864 standard
1.99597 0.181155 standard
2.08036 0.577157 standard
2.16388 0.936914 standard
2.24282 0.606883 standard
2.36259 1.0 standard
2.44448 0.917929 standard
2.5315 0.307747 standard
3.6893 0.320398 standard
3.75903 0.586095 standard
3.83225 0.294239 standard
1.98278 0.152302 standard
2.00947 0.193531 standard
2.08474 0.603282 standard
2.16068 0.930353 standard
2.23294 0.584956 standard
2.36866 1.0 standard
2.44426 0.963986 standard
2.52258 0.331485 standard
3.69675 0.337312 standard
3.75937 0.615746 standard
3.82483 0.3096 standard
1.99891 0.166757 standard
2.02055 0.203717 standard
2.08848 0.626644 standard
2.15795 0.910412 standard
2.22463 0.552285 standard
2.374 0.978561 standard
2.44397 1.0 standard
2.51514 0.350195 standard
3.70265 0.344253 standard
3.75955 0.630763 standard
3.81864 0.320445 standard
2.01362 0.0142021 standard
2.07227 0.232565 standard
2.10617 0.675192 standard
2.13955 0.721478 standard
2.14532 0.739104 standard
2.17757 0.454836 standard
2.27419 0.0132892 standard
2.33374 0.031648 standard
2.40317 0.785276 standard
2.44121 1.00002 standard
2.47705 0.391247 standard
2.55816 0.0182881 standard
3.73073 0.312702 standard
3.75999 0.576695 standard
3.78972 0.307196 standard
2.02091 0.01094 standard
2.04915 0.0200712 standard
2.09084 0.304495 standard
2.11271 0.860726 standard
2.13457 0.881766 standard
2.13986 0.873299 standard
2.16132 0.549077 standard
2.20297 0.0221835 standard
2.3651 0.0515251 standard
2.4138 0.736124 standard
2.43887 1.0 standard
2.46224 0.490778 standard
2.4707 0.373658 standard
2.49047 0.089915 standard
2.52037 0.0334304 standard
3.74047 0.381211 standard
3.75998 0.709963 standard
3.77973 0.380145 standard
2.04687 0.0160359 standard
2.06703 0.0328281 standard
2.09624 0.328516 standard
2.10056 0.35658 standard
2.1156 0.998343 standard
2.13244 0.991872 standard
2.13673 1.00005 standard
2.15286 0.635963 standard
2.18483 0.0296797 standard
2.20134 0.013746 standard
2.38121 0.0798614 standard
2.39968 0.122603 standard
2.40207 0.122174 standard
2.41686 0.641158 standard
2.42527 0.607283 standard
2.43635 0.935869 standard
2.44458 0.835348 standard
2.4541 0.617921 standard
2.46506 0.402282 standard
2.48014 0.131243 standard
2.50204 0.0537583 standard
3.74549 0.446302 standard
3.75996 0.834476 standard
3.77458 0.444547 standard
2.06228 0.018671 standard
2.07807 0.0381759 standard
2.10154 0.296479 standard
2.10656 0.338731 standard
2.1176 0.917316 standard
2.1322 1.0 standard
2.14764 0.573491 standard
2.17395 0.0332161 standard
2.18711 0.0156079 standard
2.39081 0.0953314 standard
2.40524 0.139544 standard
2.41928 0.555822 standard
2.43487 0.842422 standard
2.44893 0.836035 standard
2.46171 0.370688 standard
2.47375 0.143619 standard
2.49131 0.0647112 standard
3.74855 0.423941 standard
3.75998 0.809344 standard
3.77154 0.424084 standard
2.07236 0.0227615 standard
2.08532 0.0467495 standard
2.10507 0.289063 standard
2.11054 0.354223 standard
2.11928 0.840368 standard
2.12562 0.532258 standard
2.13139 0.997197 standard
2.14388 0.507285 standard
2.15638 0.0608049 standard
2.16653 0.0405071 standard
2.17758 0.0192064 standard
2.39713 0.114368 standard
2.40898 0.165355 standard
2.42089 0.535527 standard
2.43402 1.0 standard
2.44631 0.951661 standard
2.45971 0.368831 standard
2.47134 0.157834 standard
2.48419 0.0781522 standard
3.75055 0.429479 standard
3.76001 0.820597 standard
3.76954 0.4287 standard
2.07959 0.0294697 standard
2.09048 0.0594518 standard
2.10759 0.308258 standard
2.11354 0.416444 standard
2.11978 0.841254 standard
2.13072 1.00001 standard
2.14068 0.494458 standard
2.15316 0.0678365 standard
2.16144 0.052551 standard
2.17088 0.0252741 standard
2.40153 0.142784 standard
2.41173 0.198998 standard
2.42197 0.577088 standard
2.43403 0.898896 standard
2.44448 0.693785 standard
2.44798 0.737572 standard
2.45848 0.406168 standard
2.46813 0.205781 standard
2.47914 0.0966495 standard
3.75193 0.471307 standard
3.75994 0.873853 standard
3.76807 0.473092 standard
2.08246 0.0331836 standard
2.09264 0.0657286 standard
2.10856 0.318459 standard
2.11971 0.819294 standard
2.12336 0.703725 standard
2.13019 1.00004 standard
2.13934 0.499395 standard
2.14174 0.452327 standard
2.15168 0.0745797 standard
2.15928 0.058451 standard
2.16811 0.0289263 standard
2.40331 0.157415 standard
2.41267 0.21435 standard
2.42237 0.597515 standard
2.43344 0.772079 standard
2.44285 0.60013 standard
2.44825 0.734543 standard
2.45794 0.424749 standard
2.4669 0.226128 standard
2.47737 0.108476 standard
3.75258 0.492934 standard
3.75993 0.899878 standard
3.76755 0.497242 standard
2.08493 0.0376588 standard
2.09442 0.0750211 standard
2.10934 0.332628 standard
2.11959 0.819896 standard
2.12194 0.723555 standard
2.12399 0.72593 standard
2.12831 1.00004 standard
2.12958 0.987938 standard
2.13813 0.514889 standard
2.14118 0.450374 standard
2.15043 0.082119 standard
2.15763 0.0664348 standard
2.16574 0.0332225 standard
2.40484 0.175085 standard
2.41353 0.234231 standard
2.4151 0.226891 standard
2.42271 0.626947 standard
2.43302 0.739618 standard
2.43744 0.542657 standard
2.43866 0.550104 standard
2.44173 0.619332 standard
2.44839 0.756105 standard
2.45751 0.449256 standard
2.46605 0.251327 standard
2.47571 0.120348 standard
3.75297 0.524342 standard
3.75991 0.942117 standard
3.76704 0.524465 standard
2.08899 0.0403012 standard
2.09735 0.0819364 standard
2.11071 0.308435 standard
2.1189 0.753186 standard
2.12712 1.00004 standard
2.13255 0.627209 standard
2.13615 0.509162 standard
2.13998 0.401723 standard
2.14844 0.0825792 standard
2.15463 0.0710578 standard
2.16189 0.036262 standard
2.40732 0.178427 standard
2.41497 0.232556 standard
2.41677 0.229496 standard
2.42321 0.578715 standard
2.43088 0.614031 standard
2.43245 0.635806 standard
2.44015 0.798813 standard
2.44874 0.682587 standard
2.45688 0.423629 standard
2.46453 0.256242 standard
2.47305 0.124043 standard
3.75379 0.498244 standard
3.75995 0.883488 standard
3.7662 0.498957 standard
2.09067 0.0410847 standard
2.09852 0.0835497 standard
2.1113 0.29456 standard
2.11872 0.771418 standard
2.12717 1.00013 standard
2.13039 0.613234 standard
2.13283 0.602579 standard
2.13387 0.604492 standard
2.13951 0.377359 standard
2.14757 0.08207 standard
2.15345 0.0722073 standard
2.16021 0.0374637 standard
2.40836 0.178528 standard
2.41554 0.226536 standard
2.41741 0.225684 standard
2.42345 0.557886 standard
2.43064 0.575348 standard
2.43222 0.591408 standard
2.43962 0.751426 standard
2.44899 0.648565 standard
2.45668 0.411563 standard
2.46389 0.255961 standard
2.47205 0.124177 standard
3.7541 0.481816 standard
3.75995 0.844803 standard
3.76586 0.476652 standard
2.09226 0.0423076 standard
2.09962 0.087533 standard
2.11179 0.284652 standard
2.11895 0.81095 standard
2.12731 1.00024 standard
2.1306 0.561268 standard
2.13412 0.626385 standard
2.13913 0.358945 standard
2.14325 0.0986637 standard
2.1468 0.0827633 standard
2.15236 0.0746266 standard
2.15873 0.0389693 standard
2.4093 0.178033 standard
2.41612 0.226903 standard
2.41791 0.22675 standard
2.42365 0.540148 standard
2.43039 0.542811 standard
2.43205 0.557151 standard
2.43933 0.598147 standard
2.44912 0.617598 standard
2.45646 0.398995 standard
2.46327 0.255721 standard
2.47096 0.122879 standard
2.47168 0.121578 standard
3.75443 0.466997 standard
3.75998 0.820316 standard
3.76556 0.468289 standard
2.09483 0.0495152 standard
2.10149 0.101259 standard
2.10965 0.127504 standard
2.11268 0.294089 standard
2.11953 0.858071 standard
2.12702 1.00007 standard
2.13071 0.538149 standard
2.1336 0.74696 standard
2.13845 0.363693 standard
2.14234 0.108961 standard
2.14545 0.0917052 standard
2.14851 0.067175 standard
2.1506 0.0859996 standard
2.15626 0.0451039 standard
2.41093 0.194146 standard
2.41701 0.245515 standard
2.41885 0.245977 standard
2.42394 0.554385 standard
2.42998 0.549066 standard
2.43164 0.559737 standard
2.43791 0.468107 standard
2.44155 0.37957 standard
2.44949 0.631427 standard
2.45601 0.412848 standard
2.46227 0.28067 standard
2.46939 0.140473 standard
3.75491 0.492286 standard
3.75995 0.85466 standard
3.76508 0.493254 standard
2.09879 0.0553263 standard
2.1044 0.115584 standard
2.11128 0.139322 standard
2.11386 0.273107 standard
2.11951 0.605349 standard
2.12087 0.578271 standard
2.12617 1.00008 standard
2.13206 0.653689 standard
2.13737 0.333966 standard
2.1407 0.111133 standard
2.14353 0.0948065 standard
2.14572 0.074464 standard
2.14768 0.0920797 standard
2.1525 0.0519204 standard
2.41331 0.199766 standard
2.41835 0.244899 standard
2.42013 0.248941 standard
2.42439 0.515859 standard
2.42937 0.492205 standard
2.431 0.496414 standard
2.43615 0.404638 standard
2.44334 0.304714 standard
2.4441 0.307495 standard
2.45001 0.568506 standard
2.45563 0.401152 standard
2.46088 0.28352 standard
2.46685 0.145476 standard
3.75578 0.462765 standard
3.76 0.796763 standard
3.76421 0.463707 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