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-arginine

Simulation outputs:

InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00834
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
pKa 2.03
pKa 9
pKa 12.10
Note 1 None

Sample description:

Compound Type Concentration
L-Arginine 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 15 16 17 18 19
13 1.641 -13.49 4.525 12.252 6.875 6.875 0
14 0 1.719 12.252 4.396 10.926 3.121 0
15 0 0 1.902 -14.244 0 0 6.168
16 0 0 0 1.916 0 0 6.204
17 0 0 0 0 3.237 -15.145 0
18 0 0 0 0 0 3.236 0
19 0 0 0 0 0 0 3.764

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
0.00253428 standard
0.0248217 standard
0.0617624 standard
0.0337275 standard
0.0945061 standard
0.0779558 standard
0.12089 standard
0.121202 standard
0.120193 standard
0.157676 standard
0.0700301 standard
0.132403 standard
0.0547102 standard
0.0657377 standard
0.107957 standard
0.0620195 standard
0.137218 standard
0.124449 standard
0.108538 standard
0.140455 standard
0.078326 standard
0.102087 standard
0.0782971 standard
0.0384935 standard
0.00534338 standard
0.00392728 standard
0.0124649 standard
0.040007 standard
0.202271 standard
0.205801 standard
0.332573 standard
0.286266 standard
0.337529 standard
0.281075 standard
0.33632 standard
0.26322 standard
0.144793 standard
0.1364 standard
0.0276912 standard
0.00848029 standard
0.00700019 standard
0.015143 standard
0.511885 standard
1.00032 standard
0.479773 standard
0.0150717 standard
0.00748012 standard
0.280632 standard
0.550695 standard
0.280316 standard
0.0198971 standard
0.0510212 standard
0.0508521 standard
0.052563 standard
0.125321 standard
0.276011 standard
0.97323 standard
1.0 standard
0.821584 standard
0.105657 standard
0.107082 standard
0.0414631 standard
0.00745412 standard
0.0136541 standard
0.0193061 standard
0.0203841 standard
0.364102 standard
0.625617 standard
0.241906 standard
0.329644 standard
0.207108 standard
0.361481 standard
0.138254 standard
0.0146591 standard
0.035319 standard
0.0824541 standard
0.101482 standard
0.192039 standard
0.18303 standard
0.184049 standard
0.424151 standard
0.728514 standard
0.993239 standard
0.983211 standard
1.0 standard
0.594067 standard
0.592383 standard
0.267248 standard
0.263038 standard
0.154802 standard
0.135166 standard
0.064169 standard
0.00707513 standard
0.0108721 standard
0.016223 standard
0.49564 standard
0.833998 standard
0.485344 standard
0.0186671 standard
0.01854 standard
0.0157371 standard
0.288642 standard
0.476237 standard
0.217253 standard
0.012469 standard
0.0511671 standard
0.094057 standard
0.15064 standard
0.0992951 standard
0.276921 standard
0.192554 standard
0.49178 standard
0.597918 standard
0.845155 standard
0.790334 standard
0.924775 standard
0.773142 standard
0.317702 standard
0.316437 standard
0.197901 standard
0.166257 standard
0.0903653 standard
0.00650312 standard
0.00909113 standard
0.0108151 standard
0.0115251 standard
0.621612 standard
1.0 standard
0.630639 standard
0.384129 standard
0.555073 standard
0.149047 standard
0.281395 standard
0.00598313 standard
0.0112201 standard
0.0135961 standard
0.0560744 standard
0.0984541 standard
0.158647 standard
0.285919 standard
0.479586 standard
0.295344 standard
0.328116 standard
0.583387 standard
0.702852 standard
0.711356 standard
0.689386 standard
0.715649 standard
0.379844 standard
0.3183 standard
0.212016 standard
0.160227 standard
0.0987191 standard
0.00802713 standard
0.00931512 standard
0.612264 standard
1.00001 standard
0.659241 standard
0.396877 standard
0.574696 standard
0.29573 standard
0.00659313 standard
0.0107301 standard
0.0107261 standard
0.0143511 standard
0.061151 standard
0.105286 standard
0.168577 standard
0.298202 standard
0.286706 standard
0.496477 standard
0.353223 standard
0.50237 standard
0.46405 standard
0.507366 standard
0.494268 standard
0.5926 standard
0.558294 standard
0.632207 standard
0.320712 standard
0.253519 standard
0.217076 standard
0.162757 standard
0.107905 standard
0.00780913 standard
0.005503 standard
0.00957125 standard
0.00845812 standard
0.622781 standard
1.0 standard
0.672439 standard
0.396606 standard
0.602294 standard
0.30341 standard
0.010895 standard
0.0262349 standard
0.0206057 standard
0.0704267 standard
0.0474202 standard
0.166468 standard
0.133536 standard
0.172816 standard
0.300671 standard
0.103625 standard
0.407832 standard
0.290895 standard
0.13141 standard
0.0698558 standard
0.0336397 standard
0.0875696 standard
0.059124 standard
0.366321 standard
0.0922703 standard
0.540714 standard
0.181024 standard
0.301876 standard
0.258449 standard
0.259397 standard
0.144285 standard
0.134041 standard
0.0125847 standard
0.00699322 standard
0.508432 standard
1.00001 standard
0.503896 standard
0.303738 standard
0.553349 standard
0.0711161 standard
0.26206 standard
0.00231437 standard
0.0174721 standard
0.0386296 standard
0.0280314 standard
0.0694788 standard
0.0575924 standard
0.136617 standard
0.114011 standard
0.165557 standard
0.194464 standard
0.168534 standard
0.236831 standard
0.167842 standard
0.231896 standard
0.111396 standard
0.18426 standard
0.104588 standard
0.0665916 standard
0.0388761 standard
0.0116925 standard
0.0103863 standard
0.0314268 standard
0.344055 standard
0.489894 standard
0.324903 standard
0.182249 standard
0.213411 standard
0.310043 standard
0.250226 standard
0.142055 standard
0.13866 standard
0.0164205 standard
0.00447008 standard
0.00697092 standard
0.0106654 standard
0.510834 standard
1.00015 standard
0.468424 standard
0.00698504 standard
0.276313 standard
0.53957 standard
0.273394 standard
0.00245402 standard
0.0215113 standard
0.0500058 standard
0.0318242 standard
0.0813199 standard
0.0676313 standard
0.124859 standard
0.12166 standard
0.127571 standard
0.175937 standard
0.0851751 standard
0.080713 standard
0.156205 standard
0.1312 standard
0.117901 standard
0.143911 standard
0.143978 standard
0.103906 standard
0.156976 standard
0.0924259 standard
0.0991566 standard
0.0701236 standard
0.0371877 standard
0.00656184 standard
0.004294 standard
0.0102104 standard
0.0342755 standard
0.276938 standard
0.41735 standard
0.32383 standard
0.208099 standard
0.216577 standard
0.316792 standard
0.224253 standard
0.260743 standard
0.142974 standard
0.138485 standard
0.0211448 standard
0.00619762 standard
0.00688409 standard
0.0136561 standard
0.507213 standard
1.0 standard
0.473655 standard
0.0136472 standard
0.007295 standard
0.276719 standard
0.542237 standard
0.276285 standard
0.00253145 standard
0.0248532 standard
0.0617848 standard
0.0337165 standard
0.0936295 standard
0.0780473 standard
0.12086 standard
0.121564 standard
0.120193 standard
0.15769 standard
0.070036 standard
0.132383 standard
0.0546982 standard
0.0657147 standard
0.107314 standard
0.0620178 standard
0.136424 standard
0.124462 standard
0.108539 standard
0.14044 standard
0.0781618 standard
0.102017 standard
0.0778593 standard
0.0384888 standard
0.005341 standard
0.00391421 standard
0.0125069 standard
0.0400296 standard
0.202237 standard
0.205766 standard
0.332526 standard
0.286161 standard
0.337562 standard
0.281122 standard
0.335986 standard
0.263166 standard
0.144826 standard
0.1364 standard
0.027729 standard
0.00849006 standard
0.00699819 standard
0.015137 standard
0.510814 standard
1.00032 standard
0.479749 standard
0.0150931 standard
0.00747812 standard
0.28064 standard
0.550717 standard
0.280327 standard
0.00248401 standard
0.0266339 standard
0.0724844 standard
0.034854 standard
0.109494 standard
0.0886855 standard
0.121891 standard
0.120891 standard
0.117321 standard
0.141918 standard
0.070629 standard
0.118203 standard
0.0549817 standard
0.015717 standard
0.0452217 standard
0.0968182 standard
0.0614188 standard
0.124181 standard
0.114372 standard
0.11218 standard
0.13237 standard
0.0829863 standard
0.11443 standard
0.040311 standard
0.0862221 standard
0.0385171 standard
0.00473433 standard
0.00398525 standard
0.0150359 standard
0.0432435 standard
0.17375 standard
0.184846 standard
0.291886 standard
0.353784 standard
0.208795 standard
0.20807 standard
0.35245 standard
0.254096 standard
0.152173 standard
0.132824 standard
0.0327807 standard
0.0108789 standard
0.00703078 standard
0.0155578 standard
0.514844 standard
1.00089 standard
0.481597 standard
0.0154699 standard
0.00756627 standard
0.281814 standard
0.553754 standard
0.282003 standard
0.0023869 standard
0.0277462 standard
0.0785689 standard
0.0368376 standard
0.120052 standard
0.0961808 standard
0.127147 standard
0.123639 standard
0.11805 standard
0.133631 standard
0.11164 standard
0.0516652 standard
0.008999 standard
0.0061025 standard
0.0432081 standard
0.0916942 standard
0.0642566 standard
0.118874 standard
0.111864 standard
0.114909 standard
0.133207 standard
0.0878468 standard
0.127043 standard
0.0392306 standard
0.0902882 standard
0.037276 standard
0.0045174 standard
0.00425663 standard
0.0179142 standard
0.0459747 standard
0.0528762 standard
0.162007 standard
0.177785 standard
0.268535 standard
0.387732 standard
0.190316 standard
0.193611 standard
0.386899 standard
0.245065 standard
0.155024 standard
0.131204 standard
0.0443524 standard
0.0369105 standard
0.0136599 standard
0.00709512 standard
0.0159231 standard
0.521851 standard
1.00089 standard
0.491323 standard
0.0158442 standard
0.00770848 standard
0.286137 standard
0.562054 standard
0.28613 standard
0.00228962 standard
0.0277949 standard
0.0796332 standard
0.0376309 standard
0.121255 standard
0.0968621 standard
0.127249 standard
0.12278 standard
0.117489 standard
0.129948 standard
0.107639 standard
0.0498331 standard
0.00607048 standard
0.00531792 standard
0.0422337 standard
0.0900822 standard
0.0649993 standard
0.114238 standard
0.084552 standard
0.109676 standard
0.115428 standard
0.134203 standard
0.0877553 standard
0.127436 standard
0.0390713 standard
0.0891652 standard
0.036232 standard
0.00461412 standard
0.0189563 standard
0.0461734 standard
0.0514016 standard
0.156089 standard
0.175725 standard
0.256443 standard
0.401338 standard
0.196758 standard
0.395989 standard
0.232291 standard
0.158247 standard
0.129418 standard
0.043782 standard
0.0378938 standard
0.0148678 standard
0.00703828 standard
0.0159142 standard
0.51388 standard
1.00014 standard
0.4946 standard
0.0158423 standard
0.00768437 standard
0.284196 standard
0.558267 standard
0.284206 standard
0.00217727 standard
0.0278534 standard
0.079106 standard
0.0382563 standard
0.121452 standard
0.0963905 standard
0.126844 standard
0.121405 standard
0.1182 standard
0.111849 standard
0.126817 standard
0.103916 standard
0.047799 standard
0.00468208 standard
0.00507145 standard
0.041343 standard
0.0125676 standard
0.0635763 standard
0.087087 standard
0.0663437 standard
0.110949 standard
0.0806297 standard
0.108448 standard
0.111993 standard
0.132984 standard
0.0861869 standard
0.127494 standard
0.0394692 standard
0.0859928 standard
0.035622 standard
0.0048156 standard
0.0200149 standard
0.0466038 standard
0.0507443 standard
0.150704 standard
0.179655 standard
0.246492 standard
0.402907 standard
0.39686 standard
0.228151 standard
0.167218 standard
0.127095 standard
0.043322 standard
0.0393922 standard
0.0160115 standard
0.00695896 standard
0.0158523 standard
0.510951 standard
1.00021 standard
0.48755 standard
0.0157434 standard
0.00764331 standard
0.281815 standard
0.553634 standard
0.281811 standard
0.00202904 standard
0.0293832 standard
0.0768441 standard
0.04124 standard
0.121782 standard
0.0983956 standard
0.126971 standard
0.121536 standard
0.125749 standard
0.108154 standard
0.127217 standard
0.102098 standard
0.0479545 standard
0.00366122 standard
0.0022725 standard
0.00421909 standard
0.00704507 standard
0.0416742 standard
0.0126993 standard
0.0621651 standard
0.0875561 standard
0.108802 standard
0.0786687 standard
0.111815 standard
0.113835 standard
0.134289 standard
0.0868813 standard
0.129793 standard
0.0421104 standard
0.0837148 standard
0.0359203 standard
0.00483669 standard
0.0230614 standard
0.0494951 standard
0.0519754 standard
0.148215 standard
0.0608279 standard
0.268911 standard
0.408441 standard
0.4117 standard
0.270537 standard
0.0619668 standard
0.127281 standard
0.045629 standard
0.041828 standard
0.0190488 standard
0.00706641 standard
0.0162054 standard
0.520321 standard
1.00018 standard
0.501638 standard
0.0160772 standard
0.00783732 standard
0.287759 standard
0.565236 standard
0.287765 standard
0.00194404 standard
0.0303276 standard
0.0757415 standard
0.042914 standard
0.120431 standard
0.0993794 standard
0.0898104 standard
0.126702 standard
0.130686 standard
0.108857 standard
0.129369 standard
0.101727 standard
0.0677015 standard
0.0472311 standard
0.0041904 standard
0.00696244 standard
0.0418057 standard
0.0602355 standard
0.0864648 standard
0.110512 standard
0.0774084 standard
0.115873 standard
0.116198 standard
0.132992 standard
0.0844164 standard
0.0879175 standard
0.126375 standard
0.0434582 standard
0.0796258 standard
0.0357287 standard
0.00445772 standard
0.02465 standard
0.0496274 standard
0.05291 standard
0.147293 standard
0.0598848 standard
0.313949 standard
0.434782 standard
0.417913 standard
0.303816 standard
0.0620854 standard
0.127752 standard
0.0469954 standard
0.0429427 standard
0.0205988 standard
0.007123 standard
0.0164222 standard
0.521452 standard
1.00016 standard
0.500929 standard
0.0164179 standard
0.00793833 standard
0.290519 standard
0.571338 standard
0.290774 standard
0.00182579 standard
0.030515 standard
0.0768505 standard
0.0441431 standard
0.116438 standard
0.0986832 standard
0.0904908 standard
0.122986 standard
0.13215 standard
0.105747 standard
0.12774 standard
0.0996419 standard
0.0637052 standard
0.046564 standard
0.00408445 standard
0.00666573 standard
0.0416534 standard
0.0591225 standard
0.086456 standard
0.109419 standard
0.0899635 standard
0.0760018 standard
0.116638 standard
0.115252 standard
0.129808 standard
0.0858941 standard
0.0873934 standard
0.123043 standard
0.0441042 standard
0.078927 standard
0.0356542 standard
0.00922655 standard
0.00387643 standard
0.0257658 standard
0.0503913 standard
0.053056 standard
0.144692 standard
0.0593862 standard
0.331567 standard
0.40478 standard
0.366724 standard
0.30115 standard
0.0628393 standard
0.126165 standard
0.0480574 standard
0.043288 standard
0.0218359 standard
0.00708725 standard
0.015672 standard
0.533475 standard
1.00002 standard
0.493196 standard
0.0155415 standard
0.00792428 standard
0.290166 standard
0.569497 standard
0.290172 standard
0.00160767 standard
0.00431617 standard
0.0307451 standard
0.0737648 standard
0.0473691 standard
0.108797 standard
0.100752 standard
0.0956416 standard
0.117762 standard
0.140513 standard
0.07261 standard
0.102107 standard
0.127274 standard
0.0964589 standard
0.0610472 standard
0.0452392 standard
0.00390155 standard
0.00645614 standard
0.0411101 standard
0.0569903 standard
0.0842272 standard
0.107349 standard
0.0863272 standard
0.0743316 standard
0.123351 standard
0.122183 standard
0.12061 standard
0.0900394 standard
0.0920162 standard
0.113237 standard
0.0453661 standard
0.075416 standard
0.0349734 standard
0.00340828 standard
0.00248088 standard
0.027961 standard
0.0518117 standard
0.0546505 standard
0.138595 standard
0.0596245 standard
0.259414 standard
0.246702 standard
0.296394 standard
0.286831 standard
0.257786 standard
0.0916514 standard
0.217506 standard
0.0637664 standard
0.122687 standard
0.0515565 standard
0.0438382 standard
0.0242049 standard
0.00700128 standard
0.0163158 standard
0.538085 standard
1.00031 standard
0.497778 standard
0.0161204 standard
0.00789538 standard
0.286597 standard
0.563139 standard
0.286606 standard
0.0317894 standard
0.0714295 standard
0.0929213 standard
0.0952407 standard
0.119862 standard
0.109934 standard
0.104312 standard
0.153749 standard
0.072432 standard
0.0996921 standard
0.130873 standard
0.0931284 standard
0.0570802 standard
0.0441394 standard
0.00377283 standard
0.00593124 standard
0.0411005 standard
0.053963 standard
0.080371 standard
0.116023 standard
0.0861721 standard
0.0698458 standard
0.145093 standard
0.0943144 standard
0.110379 standard
0.109517 standard
0.0987816 standard
0.0511193 standard
0.0731852 standard
0.0351952 standard
0.00366318 standard
0.00331193 standard
0.00169379 standard
0.0324451 standard
0.0544879 standard
0.0630501 standard
0.132478 standard
0.0648918 standard
0.172335 standard
0.180273 standard
0.181851 standard
0.258353 standard
0.263012 standard
0.254332 standard
0.259333 standard
0.174895 standard
0.160304 standard
0.153625 standard
0.0668847 standard
0.121339 standard
0.0616729 standard
0.0484549 standard
0.0291859 standard
0.00692444 standard
0.0163142 standard
0.530577 standard
1.00001 standard
0.505039 standard
0.0163584 standard
0.0079923 standard
0.287508 standard
0.56481 standard
0.287512 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