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 0.00788
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
Note 1 Copied from spin matrix of bmse000029.
Note 2 Oscar Li

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 1.719 -13.543 11.854 4.549 6.967 6.962 0
14 0 1.641 4.848 11.804 6.548 7.383 0
15 0 0 1.901 -14.659 0 0 6.298
16 0 0 0 1.917 0 0 6.356
17 0 0 0 0 3.236 -17.22 0
18 0 0 0 0 0 3.237 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
0.002991 standard
0.0233766 standard
0.0651975 standard
0.0396957 standard
0.104893 standard
0.091281 standard
0.133962 standard
0.136875 standard
0.131344 standard
0.163561 standard
0.0778142 standard
0.137246 standard
0.0614117 standard
0.0697155 standard
0.119173 standard
0.0722673 standard
0.148291 standard
0.14365 standard
0.124985 standard
0.161457 standard
0.0940814 standard
0.126059 standard
0.082995 standard
0.0342536 standard
0.00541612 standard
0.0159297 standard
0.0421367 standard
0.196037 standard
0.205502 standard
0.33148 standard
0.396539 standard
0.295017 standard
0.37105 standard
0.265256 standard
0.156257 standard
0.13722 standard
0.0298813 standard
0.0107677 standard
0.514219 standard
1.0002 standard
0.513927 standard
0.26023 standard
0.502707 standard
0.260235 standard
0.0229751 standard
0.0587491 standard
0.0606261 standard
0.132882 standard
0.983309 standard
1.0 standard
0.118602 standard
0.103405 standard
0.0479301 standard
0.0153671 standard
0.0213591 standard
0.0274881 standard
0.36046 standard
0.673051 standard
0.31538 standard
0.212897 standard
0.33842 standard
0.145239 standard
0.0366271 standard
0.107937 standard
0.197595 standard
0.2161 standard
0.407462 standard
0.74301 standard
0.993664 standard
1.0 standard
0.607058 standard
0.288258 standard
0.169433 standard
0.130272 standard
0.0711701 standard
0.0122521 standard
0.0186991 standard
0.467649 standard
0.870478 standard
0.446492 standard
0.278278 standard
0.420955 standard
0.201774 standard
0.00573113 standard
0.0472953 standard
0.145084 standard
0.244941 standard
0.45459 standard
0.607206 standard
0.745893 standard
0.825056 standard
0.664654 standard
0.303266 standard
0.205588 standard
0.146261 standard
0.0899842 standard
0.518667 standard
1.0 standard
0.527057 standard
0.316202 standard
0.482602 standard
0.238741 standard
0.00669013 standard
0.0501645 standard
0.152695 standard
0.255948 standard
0.255606 standard
0.43649 standard
0.321127 standard
0.584164 standard
0.62406 standard
0.641432 standard
0.649471 standard
0.6304 standard
0.388882 standard
0.307095 standard
0.224654 standard
0.142183 standard
0.095588 standard
0.00870113 standard
0.514443 standard
1.00001 standard
0.539701 standard
0.31704 standard
0.485448 standard
0.239235 standard
0.007043 standard
0.0140521 standard
0.053515 standard
0.159995 standard
0.264256 standard
0.267623 standard
0.437359 standard
0.309101 standard
0.552767 standard
0.491502 standard
0.54842 standard
0.521457 standard
0.57249 standard
0.355926 standard
0.290929 standard
0.237163 standard
0.141293 standard
0.101448 standard
0.520103 standard
1.0 standard
0.550724 standard
0.315845 standard
0.494389 standard
0.24266 standard
0.011917 standard
0.03133 standard
0.0248984 standard
0.073924 standard
0.0633453 standard
0.180342 standard
0.326768 standard
0.466826 standard
0.331671 standard
0.145076 standard
0.0750899 standard
0.0983171 standard
0.349312 standard
0.577331 standard
0.231056 standard
0.351965 standard
0.32599 standard
0.152343 standard
0.143823 standard
0.0171381 standard
0.496206 standard
1.0 standard
0.529007 standard
0.276449 standard
0.50713 standard
0.249062 standard
0.0161914 standard
0.0453852 standard
0.0822872 standard
0.0729614 standard
0.142679 standard
0.13131 standard
0.183197 standard
0.20319 standard
0.197611 standard
0.240178 standard
0.198784 standard
0.24457 standard
0.200626 standard
0.120003 standard
0.0735101 standard
0.0388453 standard
0.0137581 standard
0.0143931 standard
0.0360021 standard
0.322096 standard
0.508847 standard
0.221531 standard
0.35718 standard
0.289473 standard
0.154996 standard
0.149242 standard
0.0199948 standard
0.006578 standard
0.516857 standard
1.0 standard
0.5113 standard
0.261051 standard
0.503154 standard
0.260067 standard
0.00305737 standard
0.0211377 standard
0.0572084 standard
0.0948105 standard
0.0838084 standard
0.136588 standard
0.135595 standard
0.139796 standard
0.180307 standard
0.106437 standard
0.164631 standard
0.144125 standard
0.128419 standard
0.165712 standard
0.162677 standard
0.126766 standard
0.174659 standard
0.120736 standard
0.0782216 standard
0.0355698 standard
0.007033 standard
0.013844 standard
0.037661 standard
0.260931 standard
0.417394 standard
0.255703 standard
0.360198 standard
0.279841 standard
0.155571 standard
0.14472 standard
0.0249397 standard
0.00849845 standard
0.514263 standard
1.00029 standard
0.514715 standard
0.260644 standard
0.502856 standard
0.260379 standard
0.00299525 standard
0.0233767 standard
0.0652005 standard
0.0396867 standard
0.104874 standard
0.0912135 standard
0.133773 standard
0.136952 standard
0.131351 standard
0.163456 standard
0.0777885 standard
0.137582 standard
0.0613512 standard
0.0697766 standard
0.119151 standard
0.0722333 standard
0.148172 standard
0.144274 standard
0.124997 standard
0.161434 standard
0.0940694 standard
0.126055 standard
0.082895 standard
0.0342813 standard
0.00541305 standard
0.0159237 standard
0.042158 standard
0.19599 standard
0.205454 standard
0.331408 standard
0.396464 standard
0.294959 standard
0.371 standard
0.265223 standard
0.15631 standard
0.137164 standard
0.0299053 standard
0.0107667 standard
0.514228 standard
1.0002 standard
0.51391 standard
0.26022 standard
0.502709 standard
0.260172 standard
0.00284104 standard
0.024747 standard
0.0701852 standard
0.041193 standard
0.112026 standard
0.0963433 standard
0.13297 standard
0.138321 standard
0.127057 standard
0.151228 standard
0.120829 standard
0.0550961 standard
0.0464357 standard
0.105722 standard
0.0709912 standard
0.136849 standard
0.132743 standard
0.12473 standard
0.154801 standard
0.0941737 standard
0.131181 standard
0.086237 standard
0.0332823 standard
0.00451301 standard
0.0180079 standard
0.045307 standard
0.167551 standard
0.18515 standard
0.292722 standard
0.405676 standard
0.244729 standard
0.382938 standard
0.251365 standard
0.15787 standard
0.13174 standard
0.0344301 standard
0.0132728 standard
0.514543 standard
1.00007 standard
0.513707 standard
0.260245 standard
0.502657 standard
0.260159 standard
0.00263613 standard
0.0258323 standard
0.073194 standard
0.0431862 standard
0.116075 standard
0.099303 standard
0.133357 standard
0.136987 standard
0.125372 standard
0.142466 standard
0.112164 standard
0.0492336 standard
0.008366 standard
0.0419203 standard
0.0977676 standard
0.0735331 standard
0.129397 standard
0.126904 standard
0.12629 standard
0.150668 standard
0.0945323 standard
0.132266 standard
0.0450991 standard
0.0868479 standard
0.0331832 standard
0.00385705 standard
0.0205691 standard
0.0484381 standard
0.154218 standard
0.19308 standard
0.276953 standard
0.39495 standard
0.381125 standard
0.245853 standard
0.128004 standard
0.0379453 standard
0.0157641 standard
0.514409 standard
1.00002 standard
0.51383 standard
0.260192 standard
0.502588 standard
0.260119 standard
0.00253237 standard
0.026333 standard
0.0741729 standard
0.0442827 standard
0.117009 standard
0.0999654 standard
0.132844 standard
0.137815 standard
0.124885 standard
0.139675 standard
0.108314 standard
0.0481535 standard
0.00676316 standard
0.0405822 standard
0.0954085 standard
0.125658 standard
0.125545 standard
0.125877 standard
0.148224 standard
0.0945028 standard
0.131666 standard
0.0451394 standard
0.0851071 standard
0.0331661 standard
0.0035761 standard
0.0219037 standard
0.0500996 standard
0.15 standard
0.275681 standard
0.383092 standard
0.376877 standard
0.251576 standard
0.126843 standard
0.0397304 standard
0.0170362 standard
0.514141 standard
1.0 standard
0.513773 standard
0.260127 standard
0.502454 standard
0.260039 standard
0.0265468 standard
0.0738166 standard
0.0454617 standard
0.116181 standard
0.10014 standard
0.131831 standard
0.137001 standard
0.125518 standard
0.13677 standard
0.106439 standard
0.0467015 standard
0.040084 standard
0.0940958 standard
0.123436 standard
0.124549 standard
0.125398 standard
0.146101 standard
0.09523 standard
0.129617 standard
0.0457797 standard
0.0830652 standard
0.0327392 standard
0.00331067 standard
0.0232613 standard
0.051114 standard
0.146059 standard
0.289848 standard
0.380847 standard
0.379391 standard
0.273447 standard
0.125586 standard
0.0413598 standard
0.0185154 standard
0.514123 standard
1.0 standard
0.513653 standard
0.259989 standard
0.50238 standard
0.259911 standard
0.0275014 standard
0.0728363 standard
0.0482949 standard
0.115482 standard
0.101143 standard
0.132893 standard
0.136751 standard
0.127592 standard
0.131212 standard
0.101468 standard
0.044528 standard
0.0394538 standard
0.0922262 standard
0.119486 standard
0.125036 standard
0.125636 standard
0.140785 standard
0.0964158 standard
0.125497 standard
0.0482736 standard
0.0800785 standard
0.0327435 standard
0.00284638 standard
0.0254149 standard
0.0535702 standard
0.0600109 standard
0.14098 standard
0.333257 standard
0.382151 standard
0.359337 standard
0.294716 standard
0.123464 standard
0.0530931 standard
0.0441151 standard
0.0212289 standard
0.514691 standard
1.0 standard
0.513598 standard
0.26007 standard
0.502266 standard
0.259712 standard
0.0280761 standard
0.0731971 standard
0.0500552 standard
0.114994 standard
0.101903 standard
0.13122 standard
0.137185 standard
0.129163 standard
0.129611 standard
0.0994023 standard
0.0440034 standard
0.0392442 standard
0.0906662 standard
0.118754 standard
0.126461 standard
0.125464 standard
0.136699 standard
0.0973892 standard
0.122575 standard
0.0495307 standard
0.078992 standard
0.0328516 standard
0.00264656 standard
0.0265293 standard
0.0544991 standard
0.0599562 standard
0.138668 standard
0.31647 standard
0.34079 standard
0.314684 standard
0.270905 standard
0.122984 standard
0.0537422 standard
0.0444401 standard
0.0224144 standard
0.514658 standard
1.0 standard
0.513474 standard
0.26023 standard
0.502157 standard
0.260055 standard
0.0287165 standard
0.0720058 standard
0.114684 standard
0.103997 standard
0.130244 standard
0.137333 standard
0.131349 standard
0.129202 standard
0.0986571 standard
0.0435416 standard
0.0391391 standard
0.0894839 standard
0.118015 standard
0.128477 standard
0.12733 standard
0.134496 standard
0.0994693 standard
0.121068 standard
0.0786548 standard
0.0330019 standard
0.00246417 standard
0.0277482 standard
0.0556761 standard
0.0613126 standard
0.136544 standard
0.275212 standard
0.302031 standard
0.286548 standard
0.239242 standard
0.235821 standard
0.122361 standard
0.0548903 standard
0.0466676 standard
0.0235242 standard
0.514857 standard
1.0 standard
0.51428 standard
0.260106 standard
0.502041 standard
0.259832 standard
0.0292454 standard
0.0720169 standard
0.110118 standard
0.108589 standard
0.126742 standard
0.138557 standard
0.125873 standard
0.0961902 standard
0.042796 standard
0.0387558 standard
0.0881711 standard
0.117453 standard
0.132374 standard
0.130974 standard
0.13223 standard
0.115727 standard
0.076624 standard
0.0333041 standard
0.00213904 standard
0.0299651 standard
0.0587371 standard
0.0619103 standard
0.132725 standard
0.218595 standard
0.205306 standard
0.223335 standard
0.280464 standard
0.27554 standard
0.230124 standard
0.193996 standard
0.191292 standard
0.120843 standard
0.057817 standard
0.0487581 standard
0.0258435 standard
0.514643 standard
1.0 standard
0.513125 standard
0.260248 standard
0.501888 standard
0.260018 standard
0.0302248 standard
0.0703 standard
0.108369 standard
0.123629 standard
0.145303 standard
0.123386 standard
0.0926832 standard
0.0415351 standard
0.0388689 standard
0.0854675 standard
0.118381 standard
0.145331 standard
0.125184 standard
0.123015 standard
0.107597 standard
0.0754665 standard
0.0329748 standard
0.0339198 standard
0.0619173 standard
0.0682169 standard
0.127621 standard
0.186951 standard
0.307651 standard
0.37869 standard
0.304333 standard
0.168799 standard
0.119297 standard
0.0666636 standard
0.0501943 standard
0.0303361 standard
0.514715 standard
1.0 standard
0.512694 standard
0.260344 standard
0.501596 standard
0.260071 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