Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulations:

Simulation overview

Simulation_1

Simulation_2

Simulation: simulation_1

BMRB entry

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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)

1-3-Diaminopropane

Simulation outputs:

InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00986
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2
pKa 9.69
pKa 7.93
Note 1 None

Sample description:

Compound Type Concentration
1,3-diaminopropane Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

6 7 8 9 10 11
6 2.078 -14.214 10.765 4.753 4.681 10.382
7 0 2.078 4.138 10.765 10.382 6.722
8 0 0 3.105 -11.87 -0.051 0.437
9 0 0 0 3.105 0.514 0.044
10 0 0 0 0 3.105 -11.57
11 0 0 0 0 0 3.105

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
2.04632 0.124318 standard
2.06209 0.23055 standard
2.06566 0.157918 standard
2.0711 0.133513 standard
2.07763 0.401844 standard
2.08406 0.138048 standard
2.08996 0.165577 standard
2.093 0.243051 standard
2.10121 0.0503917 standard
2.10888 0.134833 standard
3.0899 0.936409 standard
3.09738 0.188468 standard
3.10562 1.00001 standard
3.12116 0.915693 standard
1.62724 0.037779 standard
1.6875 0.0459834 standard
1.76976 0.071443 standard
1.83911 0.119705 standard
1.9264 0.166517 standard
2.01634 0.224214 standard
2.06111 0.227169 standard
2.12918 0.231246 standard
2.21373 0.220774 standard
2.24132 0.254251 standard
2.30193 0.129613 standard
2.32947 0.127224 standard
2.39046 0.213436 standard
2.50083 0.0332651 standard
2.55488 0.0671415 standard
2.67976 0.0325471 standard
2.69112 0.03251 standard
2.77501 0.07446 standard
2.94166 1.0 standard
3.04109 0.305278 standard
3.12711 0.840206 standard
3.20376 0.297971 standard
3.2912 0.363521 standard
3.32354 0.305558 standard
3.38282 0.123333 standard
1.7889 0.0560981 standard
1.81631 0.0620951 standard
1.90164 0.123126 standard
1.92576 0.161193 standard
1.97636 0.153074 standard
2.00901 0.167189 standard
2.06444 0.308327 standard
2.11896 0.20031 standard
2.15224 0.213581 standard
2.17204 0.256641 standard
2.19699 0.262622 standard
2.23196 0.12667 standard
2.26023 0.098356 standard
2.30337 0.160929 standard
2.32222 0.16128 standard
2.49289 0.00929013 standard
2.5892 0.0102451 standard
2.70287 0.0156081 standard
2.98903 1.0 standard
3.11681 0.999728 standard
3.23382 0.519459 standard
1.86644 0.0640627 standard
1.88109 0.0678616 standard
1.94995 0.144382 standard
1.96698 0.169528 standard
1.98588 0.133941 standard
2.00115 0.148663 standard
2.04225 0.181804 standard
2.06808 0.344968 standard
2.11017 0.178471 standard
2.1483 0.267307 standard
2.16964 0.244013 standard
2.19584 0.110089 standard
2.21828 0.07993 standard
2.2547 0.142238 standard
2.26562 0.141686 standard
2.3939 0.00624013 standard
2.47355 0.00494412 standard
2.7961 0.00908413 standard
3.01477 0.960441 standard
3.11271 1.00001 standard
3.20395 0.593308 standard
1.89172 0.067864 standard
1.90263 0.0708952 standard
1.96616 0.147753 standard
1.98037 0.172699 standard
2.00942 0.147973 standard
2.04857 0.18168 standard
2.07006 0.355281 standard
2.10709 0.173038 standard
2.14188 0.270326 standard
2.16005 0.237786 standard
2.20357 0.0750444 standard
2.23741 0.138302 standard
2.24552 0.137677 standard
2.36003 0.005568 standard
2.82824 0.00805112 standard
3.02397 0.953349 standard
3.11136 1.0 standard
3.19376 0.625087 standard
1.91175 0.071608 standard
1.91991 0.0740307 standard
1.97905 0.149589 standard
1.991 0.175846 standard
2.01616 0.147819 standard
2.04055 0.135515 standard
2.07154 0.363692 standard
2.10451 0.168225 standard
2.13709 0.265685 standard
2.15216 0.235152 standard
2.19169 0.0716771 standard
2.2234 0.136821 standard
2.22897 0.136267 standard
2.33281 0.00514225 standard
2.85443 0.00740925 standard
3.03148 0.950556 standard
3.11031 1.00001 standard
3.18528 0.653838 standard
1.99813 0.102366 standard
2.03671 0.199032 standard
2.04708 0.149848 standard
2.06019 0.133691 standard
2.06437 0.133348 standard
2.07629 0.39347 standard
2.09234 0.149215 standard
2.11414 0.250233 standard
2.13595 0.0567993 standard
2.15422 0.138264 standard
2.97677 0.005444 standard
3.06724 0.957558 standard
3.08542 0.197096 standard
3.10672 1.0 standard
3.14518 0.811823 standard
2.02501 0.11435 standard
2.05116 0.21336 standard
2.05745 0.152136 standard
2.06641 0.132973 standard
2.07714 0.398376 standard
2.08786 0.144855 standard
2.09817 0.179644 standard
2.10268 0.25169 standard
2.11666 0.0528966 standard
2.12925 0.137362 standard
3.07973 0.956215 standard
3.09205 0.191973 standard
3.10597 1.00011 standard
3.13181 0.868593 standard
2.03834 0.119302 standard
2.05805 0.22438 standard
2.06259 0.156143 standard
2.06939 0.135769 standard
2.07746 0.401551 standard
2.08551 0.141207 standard
2.09306 0.172109 standard
2.09667 0.247554 standard
2.11651 0.136174 standard
3.08604 0.947817 standard
3.09542 0.189807 standard
3.10576 1.00024 standard
3.12514 0.898414 standard
2.04632 0.124294 standard
2.06209 0.230554 standard
2.06566 0.157887 standard
2.0711 0.133474 standard
2.07763 0.401772 standard
2.08406 0.13801 standard
2.08996 0.165754 standard
2.093 0.242886 standard
2.10122 0.0503675 standard
2.10888 0.134816 standard
3.0899 0.936282 standard
3.09737 0.188284 standard
3.10562 1.00001 standard
3.12116 0.915578 standard
2.05162 0.129852 standard
2.06483 0.234936 standard
2.06768 0.160757 standard
2.07228 0.135521 standard
2.07771 0.408351 standard
2.08297 0.140735 standard
2.08794 0.16496 standard
2.09048 0.24042 standard
2.09735 0.050456 standard
2.10378 0.129831 standard
3.09248 0.939797 standard
3.0987 0.18956 standard
3.10556 1.00046 standard
3.11853 0.931157 standard
2.05539 0.128233 standard
2.06665 0.23971 standard
2.06918 0.159344 standard
2.0732 0.137109 standard
2.07775 0.403784 standard
2.08231 0.136964 standard
2.08654 0.163492 standard
2.0887 0.240394 standard
2.10006 0.12977 standard
3.0943 0.935948 standard
3.09979 0.189702 standard
3.10551 1.00004 standard
3.11664 0.931218 standard
2.05692 0.131259 standard
2.0675 0.237959 standard
2.06971 0.16422 standard
2.07346 0.136468 standard
2.07775 0.41026 standard
2.08201 0.140101 standard
2.08599 0.167224 standard
2.088 0.241311 standard
2.09357 0.0509371 standard
2.09862 0.132266 standard
3.09503 0.94377 standard
3.10551 1.00002 standard
3.11587 0.947756 standard
2.05821 0.129911 standard
2.06811 0.238662 standard
2.07021 0.161195 standard
2.07377 0.137258 standard
2.07778 0.403256 standard
2.08171 0.140232 standard
2.08548 0.165382 standard
2.0874 0.24145 standard
2.09257 0.0500297 standard
2.09733 0.131069 standard
3.0957 0.94145 standard
3.1004 0.189214 standard
3.10549 1.0004 standard
3.11523 0.935457 standard
2.06039 0.13 standard
2.06921 0.236776 standard
2.07112 0.16038 standard
2.07425 0.137617 standard
2.07781 0.408398 standard
2.08133 0.139959 standard
2.08455 0.163576 standard
2.08633 0.241155 standard
2.09515 0.131562 standard
3.09675 0.951333 standard
3.10547 1.00142 standard
3.11414 0.945647 standard
2.06134 0.130975 standard
2.06965 0.240081 standard
2.07147 0.16211 standard
2.07443 0.13524 standard
2.07781 0.409544 standard
2.08114 0.137565 standard
2.08427 0.163359 standard
2.08591 0.240458 standard
2.09426 0.130979 standard
3.09721 0.944697 standard
3.10116 0.18949 standard
3.10548 1.00107 standard
3.11367 0.946507 standard
2.06213 0.130077 standard
2.07007 0.235625 standard
2.07176 0.161296 standard
2.07453 0.135552 standard
2.07781 0.406369 standard
2.08105 0.137944 standard
2.08398 0.162997 standard
2.08551 0.241498 standard
2.09346 0.1301 standard
3.09763 0.939068 standard
3.10546 1.00199 standard
3.11327 0.937773 standard
2.06362 0.13063 standard
2.07078 0.237784 standard
2.07237 0.160589 standard
2.07493 0.135948 standard
2.0778 0.405434 standard
2.08076 0.139599 standard
2.08336 0.161377 standard
2.08484 0.244149 standard
2.09203 0.131392 standard
3.09832 0.934817 standard
3.10186 0.190308 standard
3.10543 1.0001 standard
3.10895 0.189135 standard
3.11254 0.939064 standard
2.0658 0.130077 standard
2.07188 0.236701 standard
2.07315 0.161472 standard
2.07533 0.137624 standard
2.07781 0.407172 standard
2.08026 0.13943 standard
2.08257 0.16186 standard
2.08373 0.237395 standard
2.08985 0.131254 standard
3.0994 0.942883 standard
3.10231 0.189087 standard
3.10542 1.0 standard
3.10846 0.188351 standard
3.11144 0.938257 standard
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