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)

Homoarginine

Simulation outputs:

InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01146
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
Note 1
Note 2 Oscar Li

Sample description:

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

Spin System Matrix

14 15 16 17 18 19 20 21 22
14 1.395 -13.793 8.158 7.774 7.731 3.284 0 0 0
15 0 1.461 6.482 8.266 9.765 10.4 0 0 0
16 0 0 1.621 -14.486 0 0 7.352 5.845 0
17 0 0 0 1.632 0 0 8.253 6.762 0
18 0 0 0 0 1.86 -12.698 0 0 6.478
19 0 0 0 0 0 1.88 0 0 5.6
20 0 0 0 0 0 0 3.189 -12.4 0
21 0 0 0 0 0 0 0 3.189 0
22 0 0 0 0 0 0 0 0 3.73

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
0.0186407 standard
0.0253274 standard
0.0502005 standard
0.0786 standard
0.0747643 standard
0.138779 standard
0.131909 standard
0.1396 standard
0.137823 standard
0.0837076 standard
0.130841 standard
0.0917863 standard
0.147036 standard
0.087886 standard
0.133443 standard
0.0982813 standard
0.0967491 standard
0.0718403 standard
0.0804079 standard
0.0556317 standard
0.0447059 standard
0.0399557 standard
0.0327874 standard
0.00491801 standard
0.0138443 standard
0.167992 standard
0.441488 standard
0.51303 standard
0.287113 standard
0.0795636 standard
0.0757214 standard
0.0137762 standard
0.00548478 standard
0.0241986 standard
0.0357543 standard
0.0392038 standard
0.141251 standard
0.19714 standard
0.276581 standard
0.323819 standard
0.372111 standard
0.197109 standard
0.19385 standard
0.183053 standard
0.148626 standard
0.0270627 standard
0.0130602 standard
0.520598 standard
1.00054 standard
0.516906 standard
0.264798 standard
0.470523 standard
0.264638 standard
0.0125001 standard
0.031031 standard
0.1121 standard
0.573053 standard
1.0 standard
0.662035 standard
0.614995 standard
0.324333 standard
0.100484 standard
0.32455 standard
0.668234 standard
0.212029 standard
0.218657 standard
0.333866 standard
0.132078 standard
0.0257041 standard
0.0553382 standard
0.163406 standard
1.0 standard
0.85071 standard
0.782308 standard
0.722665 standard
0.683393 standard
0.492152 standard
0.172898 standard
0.546327 standard
0.989383 standard
0.374801 standard
0.351247 standard
0.543886 standard
0.25262 standard
0.032455 standard
0.05882 standard
0.0918324 standard
0.187373 standard
0.39243 standard
0.602191 standard
0.721622 standard
0.696163 standard
0.632067 standard
0.295665 standard
0.370075 standard
0.481076 standard
0.669644 standard
0.477407 standard
0.181277 standard
0.561073 standard
1.0 standard
0.416394 standard
0.352915 standard
0.5922 standard
0.295432 standard
0.035228 standard
0.059799 standard
0.10436 standard
0.191176 standard
0.182119 standard
0.422521 standard
0.564659 standard
0.511651 standard
0.672755 standard
0.551703 standard
0.331598 standard
0.388907 standard
0.639714 standard
0.495594 standard
0.188251 standard
0.567989 standard
1.0 standard
0.435883 standard
0.353823 standard
0.607981 standard
0.305083 standard
0.0384546 standard
0.0626811 standard
0.114332 standard
0.198488 standard
0.180025 standard
0.431164 standard
0.508314 standard
0.41955 standard
0.421766 standard
0.408645 standard
0.609495 standard
0.528933 standard
0.31966 standard
0.399501 standard
0.631961 standard
0.497876 standard
0.193355 standard
0.583475 standard
1.0 standard
0.448549 standard
0.345436 standard
0.612377 standard
0.311585 standard
0.00622612 standard
0.0179481 standard
0.014548 standard
0.0662884 standard
0.0728672 standard
0.141171 standard
0.132992 standard
0.227067 standard
0.222861 standard
0.251157 standard
0.282709 standard
0.206138 standard
0.20719 standard
0.118775 standard
0.0549291 standard
0.170696 standard
0.440497 standard
0.502919 standard
0.289843 standard
0.0746233 standard
0.067706 standard
0.016975 standard
0.233119 standard
0.537517 standard
0.20372 standard
0.341434 standard
0.348608 standard
0.20236 standard
0.0139963 standard
0.535562 standard
1.00008 standard
0.480242 standard
0.270558 standard
0.506311 standard
0.270528 standard
0.010799 standard
0.027242 standard
0.081329 standard
0.175785 standard
0.239149 standard
0.201969 standard
0.207144 standard
0.121403 standard
0.127146 standard
0.147978 standard
0.0999869 standard
0.0922615 standard
0.048027 standard
0.0334131 standard
0.0378326 standard
0.16272 standard
0.459688 standard
0.541951 standard
0.315575 standard
0.0771357 standard
0.0700907 standard
0.00876904 standard
0.0046 standard
0.0177584 standard
0.0250895 standard
0.166559 standard
0.178983 standard
0.428898 standard
0.355016 standard
0.301776 standard
0.276938 standard
0.195549 standard
0.0190631 standard
0.00654237 standard
0.51437 standard
1.0 standard
0.501021 standard
0.26116 standard
0.481006 standard
0.261128 standard
0.0151744 standard
0.0228044 standard
0.0394596 standard
0.0814183 standard
0.142279 standard
0.170155 standard
0.153211 standard
0.194915 standard
0.161701 standard
0.155447 standard
0.16398 standard
0.138275 standard
0.10238 standard
0.0969993 standard
0.0634921 standard
0.084316 standard
0.0518075 standard
0.0364691 standard
0.0335746 standard
0.004872 standard
0.0114935 standard
0.16873 standard
0.465578 standard
0.541675 standard
0.313344 standard
0.0795801 standard
0.0740624 standard
0.0111954 standard
0.00482956 standard
0.0207312 standard
0.030069 standard
0.0352872 standard
0.148485 standard
0.180164 standard
0.312031 standard
0.340405 standard
0.375152 standard
0.295553 standard
0.223118 standard
0.176964 standard
0.163992 standard
0.0229912 standard
0.00943544 standard
0.514762 standard
1.0 standard
0.509373 standard
0.261907 standard
0.475159 standard
0.261984 standard
0.0186381 standard
0.0253248 standard
0.0501841 standard
0.0787671 standard
0.0748005 standard
0.138701 standard
0.13192 standard
0.139781 standard
0.138198 standard
0.0836053 standard
0.130418 standard
0.0918343 standard
0.147021 standard
0.0878651 standard
0.13342 standard
0.0982593 standard
0.0967417 standard
0.0719179 standard
0.0803962 standard
0.055464 standard
0.044647 standard
0.0398051 standard
0.0328316 standard
0.00491606 standard
0.0138519 standard
0.168003 standard
0.441119 standard
0.512955 standard
0.287251 standard
0.07962 standard
0.0759299 standard
0.0137908 standard
0.00548378 standard
0.0242015 standard
0.0357582 standard
0.039195 standard
0.141199 standard
0.197088 standard
0.276515 standard
0.323756 standard
0.372039 standard
0.19719 standard
0.193947 standard
0.183006 standard
0.148596 standard
0.0269924 standard
0.0130612 standard
0.520661 standard
1.00055 standard
0.516901 standard
0.264795 standard
0.470499 standard
0.264634 standard
0.0217447 standard
0.0277545 standard
0.0588224 standard
0.0756608 standard
0.0777408 standard
0.0821574 standard
0.138635 standard
0.131781 standard
0.13541 standard
0.12225 standard
0.0772138 standard
0.0644237 standard
0.0803588 standard
0.0884134 standard
0.0868436 standard
0.141342 standard
0.0881711 standard
0.131534 standard
0.0956047 standard
0.0969094 standard
0.0783525 standard
0.0783652 standard
0.0585616 standard
0.0464885 standard
0.041912 standard
0.0328813 standard
0.00553403 standard
0.0164151 standard
0.155854 standard
0.389506 standard
0.454827 standard
0.262256 standard
0.253628 standard
0.0793299 standard
0.0779499 standard
0.016889 standard
0.00635125 standard
0.027266 standard
0.041332 standard
0.042859 standard
0.136672 standard
0.325079 standard
0.262478 standard
0.227412 standard
0.221201 standard
0.436076 standard
0.190032 standard
0.232026 standard
0.141941 standard
0.0584713 standard
0.0284847 standard
0.0309185 standard
0.0170923 standard
0.526514 standard
1.00048 standard
0.523401 standard
0.267954 standard
0.470617 standard
0.268003 standard
0.0240187 standard
0.0297043 standard
0.0664436 standard
0.079859 standard
0.0771362 standard
0.0884097 standard
0.141052 standard
0.133241 standard
0.134784 standard
0.123409 standard
0.06182 standard
0.0565948 standard
0.0455401 standard
0.0767541 standard
0.086636 standard
0.085169 standard
0.136909 standard
0.091261 standard
0.130609 standard
0.0936061 standard
0.0969681 standard
0.081932 standard
0.0769369 standard
0.0610747 standard
0.0481243 standard
0.0332219 standard
0.00638911 standard
0.019585 standard
0.133018 standard
0.315576 standard
0.337043 standard
0.377376 standard
0.397406 standard
0.247108 standard
0.244286 standard
0.0804625 standard
0.0803925 standard
0.0204053 standard
0.00733753 standard
0.030392 standard
0.0466897 standard
0.046666 standard
0.133944 standard
0.290122 standard
0.196356 standard
0.21989 standard
0.29976 standard
0.323907 standard
0.261065 standard
0.139635 standard
0.061749 standard
0.032481 standard
0.0348064 standard
0.0212511 standard
0.533233 standard
1.00015 standard
0.530416 standard
0.271576 standard
0.469355 standard
0.27145 standard
0.0249332 standard
0.0304958 standard
0.0693158 standard
0.0819806 standard
0.0772432 standard
0.0921132 standard
0.108413 standard
0.141223 standard
0.133825 standard
0.136418 standard
0.123565 standard
0.0601384 standard
0.0535917 standard
0.0421481 standard
0.0764079 standard
0.086812 standard
0.0843866 standard
0.13484 standard
0.0925256 standard
0.1305 standard
0.0932221 standard
0.0981184 standard
0.0837341 standard
0.0766244 standard
0.0623033 standard
0.049152 standard
0.0438997 standard
0.0333631 standard
0.00683664 standard
0.0212285 standard
0.123615 standard
0.11735 standard
0.297575 standard
0.31054 standard
0.352794 standard
0.384594 standard
0.24224 standard
0.241399 standard
0.0814758 standard
0.0816137 standard
0.0223331 standard
0.00782273 standard
0.0318147 standard
0.049102 standard
0.0484306 standard
0.132707 standard
0.239412 standard
0.229658 standard
0.286916 standard
0.256633 standard
0.267829 standard
0.263871 standard
0.138603 standard
0.0637419 standard
0.0345569 standard
0.0368586 standard
0.0233672 standard
0.535404 standard
1.00009 standard
0.532826 standard
0.272552 standard
0.469892 standard
0.27258 standard
0.0260325 standard
0.0312979 standard
0.0722815 standard
0.0848034 standard
0.0773927 standard
0.0949821 standard
0.0836134 standard
0.110023 standard
0.142259 standard
0.135286 standard
0.134727 standard
0.125027 standard
0.0590452 standard
0.0524078 standard
0.0416148 standard
0.0751591 standard
0.0857721 standard
0.0843576 standard
0.134171 standard
0.0942672 standard
0.130055 standard
0.0921364 standard
0.0978162 standard
0.0861403 standard
0.0768182 standard
0.0633786 standard
0.0489033 standard
0.0438606 standard
0.0336785 standard
0.00737545 standard
0.0229182 standard
0.118871 standard
0.10957 standard
0.285248 standard
0.293815 standard
0.335472 standard
0.378003 standard
0.239168 standard
0.242134 standard
0.0834531 standard
0.083159 standard
0.0241773 standard
0.00840237 standard
0.0332576 standard
0.0512787 standard
0.0503083 standard
0.132051 standard
0.219591 standard
0.260141 standard
0.288358 standard
0.26389 standard
0.239642 standard
0.265308 standard
0.181365 standard
0.138663 standard
0.0647752 standard
0.036832 standard
0.0389939 standard
0.0254242 standard
0.539947 standard
1.00004 standard
0.53697 standard
0.274546 standard
0.466727 standard
0.274889 standard
0.02779 standard
0.0327494 standard
0.0781278 standard
0.0891681 standard
0.07841 standard
0.101129 standard
0.085138 standard
0.113403 standard
0.143373 standard
0.138293 standard
0.136274 standard
0.127319 standard
0.0579067 standard
0.0508504 standard
0.0414743 standard
0.0742347 standard
0.0860506 standard
0.0852811 standard
0.131703 standard
0.0951353 standard
0.13061 standard
0.0911375 standard
0.0998796 standard
0.0883141 standard
0.0764451 standard
0.0644487 standard
0.0507471 standard
0.0447048 standard
0.0339275 standard
0.0085169 standard
0.0265385 standard
0.113804 standard
0.100944 standard
0.274717 standard
0.278187 standard
0.309803 standard
0.312647 standard
0.368181 standard
0.237365 standard
0.24349 standard
0.0902338 standard
0.0870431 standard
0.0282697 standard
0.00951212 standard
0.0359907 standard
0.0560618 standard
0.0539564 standard
0.131212 standard
0.207835 standard
0.187626 standard
0.199857 standard
0.252804 standard
0.321722 standard
0.220968 standard
0.206163 standard
0.182107 standard
0.169367 standard
0.138537 standard
0.0682203 standard
0.040692 standard
0.04254 standard
0.0295032 standard
0.549344 standard
1.00003 standard
0.544629 standard
0.279489 standard
0.473858 standard
0.27943 standard
0.0286025 standard
0.033555 standard
0.0802642 standard
0.0908779 standard
0.0783337 standard
0.104162 standard
0.0858407 standard
0.115787 standard
0.144224 standard
0.138424 standard
0.138292 standard
0.12737 standard
0.0570635 standard
0.0505547 standard
0.0414209 standard
0.0733066 standard
0.0864736 standard
0.0851224 standard
0.131229 standard
0.0966103 standard
0.13248 standard
0.0917324 standard
0.100762 standard
0.0899912 standard
0.0774522 standard
0.0664873 standard
0.0515723 standard
0.0453272 standard
0.0342777 standard
0.00911664 standard
0.0285033 standard
0.113743 standard
0.0997553 standard
0.269773 standard
0.27565 standard
0.308986 standard
0.308936 standard
0.368401 standard
0.2389 standard
0.243034 standard
0.0956263 standard
0.0891695 standard
0.0303005 standard
0.0100793 standard
0.0374217 standard
0.0571861 standard
0.0557968 standard
0.131618 standard
0.0870214 standard
0.201102 standard
0.168802 standard
0.179552 standard
0.198079 standard
0.304435 standard
0.297353 standard
0.228922 standard
0.20776 standard
0.17113 standard
0.169689 standard
0.139088 standard
0.0685075 standard
0.0425606 standard
0.0443176 standard
0.0315505 standard
0.552813 standard
1.00003 standard
0.550329 standard
0.281572 standard
0.470849 standard
0.281574 standard
0.029332 standard
0.0341258 standard
0.0824762 standard
0.092708 standard
0.0789033 standard
0.105753 standard
0.0872383 standard
0.116578 standard
0.145356 standard
0.13975 standard
0.137 standard
0.128247 standard
0.0566236 standard
0.0500978 standard
0.041264 standard
0.0736482 standard
0.0869478 standard
0.0846671 standard
0.130436 standard
0.0971967 standard
0.130891 standard
0.0919519 standard
0.102761 standard
0.0905936 standard
0.076449 standard
0.0674945 standard
0.0521762 standard
0.0462361 standard
0.0340426 standard
0.00968638 standard
0.0302157 standard
0.113566 standard
0.0994325 standard
0.268401 standard
0.271936 standard
0.305964 standard
0.302578 standard
0.368453 standard
0.241887 standard
0.246655 standard
0.0899087 standard
0.0323353 standard
0.0106087 standard
0.038609 standard
0.0594677 standard
0.057494 standard
0.12933 standard
0.195937 standard
0.160106 standard
0.208556 standard
0.318844 standard
0.274616 standard
0.166091 standard
0.168863 standard
0.13956 standard
0.071735 standard
0.0447955 standard
0.0463281 standard
0.0333309 standard
0.5571 standard
1.0 standard
0.551761 standard
0.283428 standard
0.484335 standard
0.283426 standard
0.0307398 standard
0.0355791 standard
0.0858459 standard
0.0971494 standard
0.078694 standard
0.110013 standard
0.088245 standard
0.118225 standard
0.14708 standard
0.141817 standard
0.137997 standard
0.129673 standard
0.0557487 standard
0.0499177 standard
0.0413342 standard
0.0732485 standard
0.0880615 standard
0.0855103 standard
0.128001 standard
0.0996295 standard
0.0753941 standard
0.133181 standard
0.0914885 standard
0.102581 standard
0.0928952 standard
0.0776053 standard
0.0704912 standard
0.0530911 standard
0.0470115 standard
0.0346967 standard
0.0109144 standard
0.0341548 standard
0.114874 standard
0.103151 standard
0.264641 standard
0.285836 standard
0.313909 standard
0.299393 standard
0.380015 standard
0.255899 standard
0.250955 standard
0.0947286 standard
0.0364474 standard
0.0117493 standard
0.0413517 standard
0.063836 standard
0.0608445 standard
0.1296 standard
0.092526 standard
0.192413 standard
0.153002 standard
0.236492 standard
0.235848 standard
0.164083 standard
0.273754 standard
0.161374 standard
0.170834 standard
0.141184 standard
0.0743345 standard
0.0482526 standard
0.0494483 standard
0.0368514 standard
0.562886 standard
1.00004 standard
0.562744 standard
0.287087 standard
0.478707 standard
0.287096 standard
0.0327518 standard
0.0373669 standard
0.0910645 standard
0.100702 standard
0.0781381 standard
0.114396 standard
0.091734 standard
0.120392 standard
0.145475 standard
0.141797 standard
0.135697 standard
0.127729 standard
0.053051 standard
0.0473628 standard
0.0415113 standard
0.0630298 standard
0.0710856 standard
0.0850421 standard
0.0858417 standard
0.121124 standard
0.121581 standard
0.101229 standard
0.0767762 standard
0.131869 standard
0.089575 standard
0.103716 standard
0.0922977 standard
0.0909777 standard
0.0752379 standard
0.0699248 standard
0.0538367 standard
0.0474779 standard
0.0343748 standard
0.0129909 standard
0.0405614 standard
0.116294 standard
0.266212 standard
0.421541 standard
0.455092 standard
0.289399 standard
0.100549 standard
0.0437945 standard
0.0136462 standard
0.0445888 standard
0.0699514 standard
0.0651022 standard
0.126121 standard
0.173862 standard
0.14692 standard
0.146232 standard
0.21601 standard
0.158228 standard
0.236311 standard
0.17162 standard
0.154477 standard
0.170973 standard
0.138732 standard
0.0777596 standard
0.0539514 standard
0.0542398 standard
0.0423745 standard
0.562301 standard
1.00014 standard
0.562141 standard
0.287535 standard
0.455147 standard
0.2875 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