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)

D-Methionine

Simulation outputs:

InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00915
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
Note 1 Copied from L met (bmse44) and made slight adjustments in shifts: 17,13

Sample description:

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

Spin System Matrix

10 11 12 13 14 15 16 17
10 2.122 -12.5 -12.5 0 0 0 0 0
11 0 2.122 -12.5 0 0 0 0 0
12 0 0 2.122 0 0 0 0 0
13 0 0 0 2.112 -14.569 6.366 7.62 7.242
14 0 0 0 0 2.188 8.186 8.147 5.478
15 0 0 0 0 0 2.629 -12.4 0
16 0 0 0 0 0 0 2.629 0
17 0 0 0 0 0 0 0 3.846

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
2.07332 0.0159076 standard
2.08752 0.0438076 standard
2.10208 0.076713 standard
2.12198 1.00001 standard
2.13054 0.136104 standard
2.14506 0.0405471 standard
2.1538 0.0351015 standard
2.16514 0.0396873 standard
2.17 0.0638019 standard
2.1813 0.0705111 standard
2.18593 0.045491 standard
2.1978 0.0526481 standard
2.21025 0.0304903 standard
2.21512 0.0206721 standard
2.2264 0.0162822 standard
2.61411 0.176545 standard
2.62917 0.265111 standard
2.64438 0.158041 standard
3.83297 0.0865312 standard
3.84423 0.108625 standard
3.84706 0.108632 standard
3.85832 0.0866152 standard
1.81704 0.0283461 standard
1.89668 0.0439791 standard
1.9683 0.0758891 standard
2.12184 1.0 standard
2.21095 0.293143 standard
2.34008 0.144949 standard
2.37903 0.135968 standard
2.47841 0.20348 standard
2.50271 0.200704 standard
2.64118 0.176482 standard
2.80235 0.0600071 standard
2.88012 0.0376151 standard
3.32635 0.00273013 standard
3.70049 0.0780091 standard
3.76863 0.0398291 standard
3.84237 0.127876 standard
4.00479 0.0655341 standard
1.9373 0.036373 standard
1.9797 0.0485923 standard
2.12183 1.00001 standard
2.19876 0.249525 standard
2.30146 0.140649 standard
2.44389 0.0257891 standard
2.52329 0.205696 standard
2.63712 0.217549 standard
2.75002 0.066851 standard
2.78503 0.054836 standard
3.74747 0.084398 standard
3.84552 0.138218 standard
3.95218 0.073045 standard
1.81356 0.00351713 standard
1.919 0.00842213 standard
1.99316 0.041703 standard
2.02397 0.052742 standard
2.12178 1.0 standard
2.18436 0.208745 standard
2.27002 0.124486 standard
2.37803 0.0138581 standard
2.44836 0.0141551 standard
2.54467 0.182147 standard
2.6358 0.243827 standard
2.72207 0.075261 standard
2.7398 0.068537 standard
3.77008 0.0859882 standard
3.84611 0.13212 standard
3.92565 0.0752996 standard
1.85007 0.00375012 standard
1.94142 0.00888112 standard
2.0106 0.044235 standard
2.03938 0.054825 standard
2.12188 1.0 standard
2.17956 0.19528 standard
2.25835 0.110766 standard
2.35661 0.0128441 standard
2.4193 0.00988312 standard
2.55318 0.177702 standard
2.63524 0.257688 standard
2.71271 0.0797133 standard
2.72509 0.0747575 standard
3.77788 0.0843523 standard
3.84613 0.128858 standard
3.91675 0.0760491 standard
1.87933 0.00406013 standard
1.95867 0.00996512 standard
2.02411 0.0460561 standard
2.05208 0.0571181 standard
2.12192 1.00001 standard
2.17584 0.181546 standard
2.2478 0.0934355 standard
2.33935 0.0124982 standard
2.39633 0.008857 standard
2.56012 0.175055 standard
2.63454 0.270448 standard
2.70513 0.0844343 standard
3.78427 0.0833362 standard
3.84601 0.125275 standard
3.90965 0.0766748 standard
2.00561 0.00806623 standard
2.0417 0.0219777 standard
2.07822 0.0635493 standard
2.12191 1.00002 standard
2.14996 0.199151 standard
2.18017 0.098872 standard
2.18657 0.103748 standard
2.21737 0.0549397 standard
2.25167 0.0157854 standard
2.26109 0.0147687 standard
2.28963 0.0106741 standard
2.59279 0.179661 standard
2.63048 0.304739 standard
2.66821 0.127761 standard
3.81425 0.0842399 standard
3.8438 0.114678 standard
3.84794 0.114422 standard
3.87754 0.0838246 standard
2.04439 0.0114856 standard
2.06819 0.0320826 standard
2.09256 0.0710616 standard
2.12194 1.00014 standard
2.14021 0.13732 standard
2.15281 0.0624048 standard
2.16086 0.091155 standard
2.17936 0.0778035 standard
2.18642 0.0540642 standard
2.20595 0.0521902 standard
2.22768 0.0221831 standard
2.23509 0.017333 standard
2.25395 0.0132064 standard
2.60447 0.178648 standard
2.62965 0.283784 standard
2.65491 0.144475 standard
3.8246 0.0849592 standard
3.84379 0.110479 standard
3.84767 0.110401 standard
3.86689 0.0849482 standard
2.06272 0.0139698 standard
2.08052 0.038969 standard
2.09872 0.0748697 standard
2.12197 1.00004 standard
2.13445 0.129734 standard
2.14616 0.0490963 standard
2.15246 0.048953 standard
2.16024 0.0469569 standard
2.1662 0.068439 standard
2.18038 0.0728968 standard
2.18592 0.0488204 standard
2.2007 0.0520984 standard
2.21656 0.0270098 standard
2.22251 0.0191726 standard
2.23661 0.0151031 standard
2.61047 0.177548 standard
2.62933 0.272442 standard
2.6483 0.152681 standard
3.8298 0.0859869 standard
3.84405 0.109444 standard
3.84732 0.109427 standard
3.86154 0.0859689 standard
2.07332 0.0159033 standard
2.08756 0.043688 standard
2.10208 0.0767108 standard
2.12198 1.00001 standard
2.13054 0.136066 standard
2.14506 0.0406703 standard
2.1539 0.0350669 standard
2.16514 0.0396732 standard
2.17 0.0636761 standard
2.1813 0.0704991 standard
2.18593 0.0454797 standard
2.1978 0.0526423 standard
2.21024 0.0304943 standard
2.21513 0.0206791 standard
2.2263 0.0163542 standard
2.61411 0.176748 standard
2.62917 0.265079 standard
2.64438 0.157964 standard
3.83297 0.0866132 standard
3.84423 0.108612 standard
3.84706 0.108617 standard
3.85832 0.0865033 standard
2.08025 0.0171963 standard
2.09204 0.0472596 standard
2.10409 0.0782548 standard
2.12198 1.0 standard
2.13988 0.0385849 standard
2.15919 0.030954 standard
2.16858 0.0376268 standard
2.17264 0.0609169 standard
2.18207 0.0689829 standard
2.18584 0.0439417 standard
2.19599 0.0523332 standard
2.20617 0.0328941 standard
2.2103 0.0214356 standard
2.21966 0.0170101 standard
2.61659 0.175268 standard
2.62914 0.263359 standard
2.64181 0.162843 standard
3.83505 0.0868471 standard
3.84449 0.109378 standard
3.8468 0.10938 standard
3.85624 0.0868481 standard
2.08501 0.0180171 standard
2.09515 0.049788 standard
2.10547 0.0787939 standard
2.1161 0.146163 standard
2.12199 1.0 standard
2.1361 0.0385988 standard
2.16306 0.0293911 standard
2.17102 0.0360902 standard
2.17458 0.0588188 standard
2.1827 0.0676223 standard
2.18599 0.0422806 standard
2.19473 0.0532791 standard
2.20328 0.0348096 standard
2.20696 0.0217999 standard
2.21491 0.0175422 standard
2.61832 0.173707 standard
2.62901 0.258785 standard
2.63998 0.165112 standard
3.83653 0.0868493 standard
3.84454 0.107864 standard
3.84665 0.107864 standard
3.85466 0.0868503 standard
2.08689 0.018365 standard
2.09637 0.0505996 standard
2.10601 0.0788737 standard
2.11589 0.136272 standard
2.12199 1.00001 standard
2.13461 0.0389425 standard
2.16465 0.0288943 standard
2.17211 0.0356456 standard
2.17543 0.058466 standard
2.18294 0.0675427 standard
2.18602 0.0414648 standard
2.19423 0.053183 standard
2.20219 0.0356288 standard
2.20557 0.0222405 standard
2.21302 0.0177402 standard
2.61902 0.172809 standard
2.62906 0.257961 standard
2.63923 0.166719 standard
3.83713 0.0866862 standard
3.84463 0.108184 standard
3.84656 0.108182 standard
3.85406 0.0866822 standard
2.08858 0.018587 standard
2.09743 0.0511385 standard
2.10647 0.0782992 standard
2.11568 0.127695 standard
2.12199 1.00003 standard
2.13331 0.0392352 standard
2.16604 0.0282734 standard
2.17299 0.0348803 standard
2.17612 0.0571547 standard
2.18319 0.066302 standard
2.18614 0.0405432 standard
2.1938 0.0532882 standard
2.20125 0.0361136 standard
2.20439 0.0223752 standard
2.21134 0.0178183 standard
2.61961 0.170754 standard
2.62904 0.25948 standard
2.63854 0.166689 standard
3.83772 0.0864183 standard
3.84471 0.107122 standard
3.84658 0.107118 standard
3.85357 0.0864193 standard
2.09135 0.0187148 standard
2.09921 0.0514883 standard
2.10723 0.0776131 standard
2.11537 0.115555 standard
2.122 1.00026 standard
2.13102 0.0407415 standard
2.16832 0.0271975 standard
2.17457 0.0335918 standard
2.17731 0.0549572 standard
2.18363 0.0647868 standard
2.18613 0.039749 standard
2.19308 0.0534061 standard
2.19966 0.036717 standard
2.20241 0.0226672 standard
2.20866 0.0179662 standard
2.62065 0.168443 standard
2.62894 0.246479 standard
2.6375 0.165017 standard
3.83851 0.084931 standard
3.8448 0.106309 standard
3.84639 0.106307 standard
3.85268 0.0849289 standard
2.09244 0.0185588 standard
2.0999 0.0510015 standard
2.10752 0.0759824 standard
2.11522 0.109961 standard
2.12201 1.00052 standard
2.13001 0.041626 standard
2.16931 0.0264297 standard
2.17515 0.032679 standard
2.17781 0.0535921 standard
2.18376 0.0634938 standard
2.18627 0.0380148 standard
2.19281 0.0516423 standard
2.19897 0.0362333 standard
2.20163 0.0221492 standard
2.20757 0.017817 standard
2.62115 0.164663 standard
2.62906 0.250043 standard
2.63705 0.161737 standard
3.83891 0.0834911 standard
3.84478 0.102671 standard
3.84641 0.10267 standard
3.85228 0.0834931 standard
2.09343 0.0183876 standard
2.10057 0.0510504 standard
2.10779 0.0755714 standard
2.11512 0.104796 standard
2.122 1.00014 standard
2.12921 0.0423466 standard
2.1702 0.0256886 standard
2.17574 0.0316063 standard
2.17831 0.0519013 standard
2.18396 0.0615287 standard
2.18625 0.0376275 standard
2.19256 0.0499622 standard
2.19837 0.0359208 standard
2.20094 0.0218694 standard
2.20648 0.0175432 standard
2.62154 0.161447 standard
2.62906 0.244291 standard
2.63666 0.159069 standard
3.83931 0.0821142 standard
3.84489 0.10294 standard
3.8463 0.102898 standard
3.85198 0.0819887 standard
2.09522 0.0190626 standard
2.10166 0.0528404 standard
2.10822 0.0763491 standard
2.11487 0.101686 standard
2.12196 1.00049 standard
2.12767 0.0482613 standard
2.17169 0.0257005 standard
2.17683 0.0319789 standard
2.1791 0.0523142 standard
2.18425 0.0623568 standard
2.18638 0.0376364 standard
2.19207 0.0524449 standard
2.19738 0.0373282 standard
2.19966 0.0228649 standard
2.2048 0.0181891 standard
2.62214 0.164296 standard
2.62897 0.244128 standard
2.63591 0.163706 standard
3.8398 0.0836197 standard
3.84497 0.103751 standard
3.84632 0.103793 standard
3.85139 0.0837593 standard
2.09789 0.0202616 standard
2.10334 0.0561013 standard
2.10889 0.079977 standard
2.1145 0.099165 standard
2.12198 1.00001 standard
2.17417 0.026071 standard
2.1784 0.0323108 standard
2.18034 0.0534707 standard
2.18473 0.0633973 standard
2.18648 0.0390467 standard
2.19133 0.0566683 standard
2.19584 0.0402892 standard
2.19779 0.0243227 standard
2.20212 0.0194393 standard
2.62323 0.170606 standard
2.62906 0.252183 standard
2.63487 0.170968 standard
3.84069 0.0870111 standard
3.84506 0.109379 standard
3.84613 0.109377 standard
3.8505 0.0870111 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