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)

Biotin

Simulation outputs:

InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01918
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
Note 1 needed Perfect HSQC
Note 2 Relayed-HMQC,COSY

Sample description:

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

Spin System Matrix

25 26 27 29 28 21 22 17 18 19 20 23 24
25 2.773 -13.193 1.091 0 0 0 0 0 0 0 0 0 0
26 0 2.996 4.97 0 0 0 0 0 0 0 0 0 0
27 0 0 4.599 7.956 0 0 0 0 0 0 0 0 0
29 0 0 0 4.434 4.591 0 0 0 0 0 0 0 0
28 0 0 0 0 3.347 9.008 6.415 0 0 0 0 0 0
21 0 0 0 0 0 1.588 -14.424 8.23 6.904 0 0 0 0
22 0 0 0 0 0 0 1.72 7.412 7.623 0 0 0 0
17 0 0 0 0 0 0 0 1.407 -12.399 8.783 8.082 0 0
18 0 0 0 0 0 0 0 0 1.406 7.209 6.87 0 0
19 0 0 0 0 0 0 0 0 0 1.595 -14.246 7.162 14.391
20 0 0 0 0 0 0 0 0 0 0 1.594 1.222 7.836
23 0 0 0 0 0 0 0 0 0 0 0 2.184 -14.261
24 0 0 0 0 0 0 0 0 0 0 0 0 2.185

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
0.133105 standard
0.524343 standard
0.858525 standard
0.645372 standard
0.198217 standard
0.0996075 standard
0.33172 standard
0.703912 standard
0.920062 standard
0.616756 standard
0.197971 standard
0.0344549 standard
0.0138817 standard
0.113802 standard
0.273723 standard
0.339538 standard
0.294492 standard
0.196901 standard
0.0759095 standard
0.0259066 standard
0.583747 standard
1.0 standard
0.44209 standard
0.417039 standard
0.028465 standard
0.560172 standard
0.697034 standard
0.467235 standard
0.470323 standard
0.389063 standard
0.384697 standard
0.23429 standard
0.294407 standard
0.311914 standard
0.312744 standard
0.312743 standard
0.311911 standard
0.294403 standard
0.234281 standard
0.403424 standard
0.435093 standard
0.496842 standard
0.470207 standard
0.370502 standard
0.410548 standard
0.362377 standard
0.314716 standard
1.0 standard
0.562749 standard
0.240684 standard
0.379716 standard
0.454677 standard
0.10775 standard
0.100683 standard
0.805068 standard
0.414094 standard
0.137943 standard
0.170406 standard
0.174493 standard
0.214349 standard
0.164091 standard
0.137435 standard
0.122775 standard
0.0108101 standard
0.0889792 standard
0.419725 standard
0.58016 standard
0.0519641 standard
0.0506271 standard
0.0276641 standard
1.0 standard
0.988197 standard
0.60243 standard
0.47702 standard
0.562804 standard
0.142275 standard
0.713267 standard
0.722425 standard
0.566782 standard
0.515214 standard
0.101586 standard
0.276258 standard
0.221416 standard
0.220864 standard
0.274451 standard
0.239363 standard
0.207592 standard
0.182554 standard
0.15306 standard
0.121899 standard
0.499332 standard
0.756784 standard
0.364887 standard
0.0984172 standard
0.095871 standard
0.0398591 standard
0.23216 standard
1.0 standard
0.954772 standard
0.704069 standard
0.081694 standard
0.0783671 standard
0.598866 standard
0.741585 standard
0.0237341 standard
0.219578 standard
0.819011 standard
0.813383 standard
0.605682 standard
0.594923 standard
0.1476 standard
0.180439 standard
0.226076 standard
0.275287 standard
0.281578 standard
0.311964 standard
0.325873 standard
0.300472 standard
0.267918 standard
0.229636 standard
0.219482 standard
0.190509 standard
0.573455 standard
0.615226 standard
0.49747 standard
0.407876 standard
0.393843 standard
0.151234 standard
0.147535 standard
0.0478801 standard
0.264118 standard
0.995878 standard
1.0 standard
0.770641 standard
0.15911 standard
0.076985 standard
0.0654461 standard
0.657638 standard
0.833825 standard
0.379039 standard
0.0250101 standard
0.26492 standard
0.880262 standard
0.871802 standard
0.64123 standard
0.636081 standard
0.180735 standard
0.209218 standard
0.247706 standard
0.304439 standard
0.313221 standard
0.339616 standard
0.354147 standard
0.331965 standard
0.298243 standard
0.253232 standard
0.256286 standard
0.231658 standard
0.61617 standard
0.634125 standard
0.501584 standard
0.500859 standard
0.437574 standard
0.429406 standard
0.17744 standard
0.17334 standard
0.04913 standard
0.270991 standard
0.503228 standard
0.907627 standard
0.901942 standard
0.747985 standard
1.0 standard
0.849639 standard
0.415072 standard
0.168776 standard
0.082324 standard
0.0455661 standard
0.0542931 standard
0.702244 standard
0.911126 standard
0.39614 standard
0.0249881 standard
0.298939 standard
0.894254 standard
0.886328 standard
0.647607 standard
0.64543 standard
0.205847 standard
0.232024 standard
0.257041 standard
0.317846 standard
0.327731 standard
0.350456 standard
0.365005 standard
0.345861 standard
0.312288 standard
0.263535 standard
0.280189 standard
0.261316 standard
0.627854 standard
0.634368 standard
0.496256 standard
0.447612 standard
0.441704 standard
0.23097 standard
0.196056 standard
0.192488 standard
0.0622372 standard
0.076557 standard
0.291344 standard
0.594652 standard
0.559509 standard
0.233477 standard
0.124475 standard
0.270788 standard
0.530999 standard
0.783665 standard
0.613117 standard
0.417917 standard
0.313659 standard
0.216937 standard
0.116247 standard
0.0438255 standard
0.0303242 standard
0.650443 standard
1.00001 standard
0.40267 standard
0.360315 standard
0.0245804 standard
0.397398 standard
0.704495 standard
0.492878 standard
0.48754 standard
0.277065 standard
0.279616 standard
0.221341 standard
0.279452 standard
0.293323 standard
0.297715 standard
0.30118 standard
0.296829 standard
0.276486 standard
0.225176 standard
0.313357 standard
0.326873 standard
0.500276 standard
0.482668 standard
0.373274 standard
0.390215 standard
0.279731 standard
0.23806 standard
0.0923875 standard
0.38121 standard
0.71071 standard
0.59638 standard
0.193514 standard
0.025099 standard
0.0878717 standard
0.271585 standard
0.590577 standard
0.842417 standard
0.609862 standard
0.205714 standard
0.152076 standard
0.293778 standard
0.327853 standard
0.252483 standard
0.150601 standard
0.0572142 standard
0.0281746 standard
0.615054 standard
1.0 standard
0.423832 standard
0.391422 standard
0.0263551 standard
0.466218 standard
0.689032 standard
0.472164 standard
0.471529 standard
0.323475 standard
0.322407 standard
0.22633 standard
0.28277 standard
0.299942 standard
0.302948 standard
0.302943 standard
0.299919 standard
0.282732 standard
0.226263 standard
0.346502 standard
0.373686 standard
0.488232 standard
0.470149 standard
0.362366 standard
0.391598 standard
0.317294 standard
0.268315 standard
0.109433 standard
0.450168 standard
0.788621 standard
0.624939 standard
0.195651 standard
0.0183061 standard
0.0935171 standard
0.299792 standard
0.663873 standard
0.901813 standard
0.638836 standard
0.209949 standard
0.0377394 standard
0.124047 standard
0.282379 standard
0.33363 standard
0.271023 standard
0.170518 standard
0.0652004 standard
0.0272503 standard
0.597778 standard
1.00001 standard
0.433121 standard
0.404954 standard
0.0271806 standard
0.516215 standard
0.692535 standard
0.47057 standard
0.471905 standard
0.355555 standard
0.35285 standard
0.230667 standard
0.288767 standard
0.306193 standard
0.308536 standard
0.308534 standard
0.306182 standard
0.288751 standard
0.230637 standard
0.374392 standard
0.404109 standard
0.493767 standard
0.471367 standard
0.365878 standard
0.400518 standard
0.340075 standard
0.291615 standard
0.122711 standard
0.495733 standard
0.833156 standard
0.639464 standard
0.197912 standard
0.0970446 standard
0.317913 standard
0.700544 standard
0.927013 standard
0.636235 standard
0.208937 standard
0.0349877 standard
0.0157196 standard
0.117286 standard
0.27751 standard
0.338207 standard
0.285326 standard
0.185632 standard
0.071319 standard
0.0264893 standard
0.586134 standard
1.0 standard
0.439617 standard
0.414213 standard
0.0278718 standard
0.549959 standard
0.693727 standard
0.468818 standard
0.471527 standard
0.375506 standard
0.372204 standard
0.233144 standard
0.291848 standard
0.309466 standard
0.311837 standard
0.311836 standard
0.309461 standard
0.291839 standard
0.233128 standard
0.39207 standard
0.422947 standard
0.496353 standard
0.471055 standard
0.364969 standard
0.405938 standard
0.355709 standard
0.304244 standard
0.133984 standard
0.524289 standard
0.858469 standard
0.645338 standard
0.197823 standard
0.0995915 standard
0.331858 standard
0.703784 standard
0.920033 standard
0.616683 standard
0.198025 standard
0.0344555 standard
0.0138874 standard
0.113772 standard
0.273456 standard
0.339573 standard
0.294466 standard
0.19668 standard
0.0758747 standard
0.0258836 standard
0.584166 standard
1.0 standard
0.441858 standard
0.41671 standard
0.028468 standard
0.567188 standard
0.697046 standard
0.467213 standard
0.470302 standard
0.389031 standard
0.384663 standard
0.234276 standard
0.294336 standard
0.311852 standard
0.312756 standard
0.312755 standard
0.311849 standard
0.294332 standard
0.234267 standard
0.403394 standard
0.435074 standard
0.496829 standard
0.470187 standard
0.37052 standard
0.410574 standard
0.362395 standard
0.314723 standard
0.140891 standard
0.543277 standard
0.87223 standard
0.646644 standard
0.197132 standard
0.0989018 standard
0.330318 standard
0.681986 standard
0.875862 standard
0.578507 standard
0.181144 standard
0.0336678 standard
0.0132151 standard
0.110403 standard
0.270456 standard
0.340339 standard
0.302651 standard
0.204793 standard
0.0797745 standard
0.0254217 standard
0.584372 standard
1.0001 standard
0.444685 standard
0.418532 standard
0.0292472 standard
0.594858 standard
0.702436 standard
0.465019 standard
0.468443 standard
0.398226 standard
0.394013 standard
0.234702 standard
0.294875 standard
0.312432 standard
0.313339 standard
0.313338 standard
0.31243 standard
0.294872 standard
0.234696 standard
0.411072 standard
0.443598 standard
0.497229 standard
0.469125 standard
0.373278 standard
0.406731 standard
0.370949 standard
0.32759 standard
0.145138 standard
0.554825 standard
0.881954 standard
0.648981 standard
0.198324 standard
0.0974812 standard
0.326059 standard
0.666994 standard
0.854963 standard
0.563565 standard
0.177992 standard
0.170196 standard
0.0334776 standard
0.0131057 standard
0.109899 standard
0.270889 standard
0.342119 standard
0.307055 standard
0.208888 standard
0.0816413 standard
0.0253707 standard
0.580928 standard
1.00008 standard
0.444737 standard
0.419061 standard
0.0297415 standard
0.584113 standard
0.682108 standard
0.465284 standard
0.468973 standard
0.403046 standard
0.398598 standard
0.235504 standard
0.297567 standard
0.314868 standard
0.313533 standard
0.313533 standard
0.314866 standard
0.297565 standard
0.235499 standard
0.415645 standard
0.446595 standard
0.497731 standard
0.470404 standard
0.364035 standard
0.415179 standard
0.372274 standard
0.331225 standard
0.147706 standard
0.560636 standard
0.886183 standard
0.648612 standard
0.19694 standard
0.0945626 standard
0.314958 standard
0.641941 standard
0.822931 standard
0.543083 standard
0.177788 standard
0.16415 standard
0.0333109 standard
0.0129373 standard
0.108801 standard
0.26911 standard
0.343104 standard
0.30884 standard
0.211947 standard
0.0829714 standard
0.0251364 standard
0.582997 standard
1.00002 standard
0.442127 standard
0.415956 standard
0.0301824 standard
0.588233 standard
0.680335 standard
0.462976 standard
0.466712 standard
0.405316 standard
0.400938 standard
0.234999 standard
0.296377 standard
0.313728 standard
0.313143 standard
0.313143 standard
0.313726 standard
0.296375 standard
0.234995 standard
0.416672 standard
0.447968 standard
0.495915 standard
0.468586 standard
0.36354 standard
0.406183 standard
0.374344 standard
0.32875 standard
0.15363 standard
0.576102 standard
0.900666 standard
0.65375 standard
0.198255 standard
0.0886342 standard
0.286882 standard
0.610785 standard
0.792753 standard
0.522777 standard
0.158841 standard
0.0329355 standard
0.0128017 standard
0.108523 standard
0.270303 standard
0.345441 standard
0.316785 standard
0.220427 standard
0.0861601 standard
0.0246701 standard
0.58508 standard
1.00002 standard
0.44035 standard
0.414035 standard
0.0306703 standard
0.608124 standard
0.692106 standard
0.463176 standard
0.46715 standard
0.411717 standard
0.407111 standard
0.236242 standard
0.295224 standard
0.313186 standard
0.316338 standard
0.316337 standard
0.313185 standard
0.295223 standard
0.236239 standard
0.422424 standard
0.455993 standard
0.498205 standard
0.468187 standard
0.36857 standard
0.412756 standard
0.375561 standard
0.333483 standard
0.156454 standard
0.581943 standard
0.9049 standard
0.653469 standard
0.197119 standard
0.0885173 standard
0.273489 standard
0.602456 standard
0.787861 standard
0.392987 standard
0.518299 standard
0.158282 standard
0.0329204 standard
0.012806 standard
0.108307 standard
0.270285 standard
0.346567 standard
0.318387 standard
0.221706 standard
0.0868675 standard
0.0243301 standard
0.0637609 standard
0.585526 standard
1.00009 standard
0.439725 standard
0.413323 standard
0.0309812 standard
0.621493 standard
0.702547 standard
0.463508 standard
0.467536 standard
0.414172 standard
0.410468 standard
0.23649 standard
0.299054 standard
0.316425 standard
0.314709 standard
0.314709 standard
0.316424 standard
0.299053 standard
0.236488 standard
0.425256 standard
0.457268 standard
0.49825 standard
0.469747 standard
0.361367 standard
0.410981 standard
0.388792 standard
0.328457 standard
0.158458 standard
0.589189 standard
0.9113 standard
0.654885 standard
0.197559 standard
0.0846108 standard
0.253597 standard
0.599025 standard
0.780739 standard
0.512132 standard
0.156199 standard
0.0328796 standard
0.0127362 standard
0.108014 standard
0.270312 standard
0.348491 standard
0.320966 standard
0.22539 standard
0.0883634 standard
0.0243841 standard
0.063848 standard
0.586528 standard
1.0002 standard
0.439085 standard
0.413084 standard
0.0312216 standard
0.610725 standard
0.686136 standard
0.463189 standard
0.467279 standard
0.417056 standard
0.412397 standard
0.2368 standard
0.296485 standard
0.314332 standard
0.316745 standard
0.316745 standard
0.314332 standard
0.296484 standard
0.236798 standard
0.42751 standard
0.459753 standard
0.498147 standard
0.468977 standard
0.366419 standard
0.41159 standard
0.385635 standard
0.334438 standard
0.161962 standard
0.599764 standard
0.921399 standard
0.656377 standard
0.196006 standard
0.0794588 standard
0.214438 standard
0.240987 standard
0.596351 standard
0.445416 standard
0.785073 standard
0.511095 standard
0.156009 standard
0.0329155 standard
0.012741 standard
0.107709 standard
0.271035 standard
0.351421 standard
0.327467 standard
0.232668 standard
0.091133 standard
0.0236713 standard
0.0643238 standard
0.595415 standard
1.00025 standard
0.437533 standard
0.411313 standard
0.031574 standard
0.616864 standard
0.685748 standard
0.46252 standard
0.466828 standard
0.421616 standard
0.416861 standard
0.237167 standard
0.298042 standard
0.315746 standard
0.31666 standard
0.31666 standard
0.315745 standard
0.298041 standard
0.237165 standard
0.429377 standard
0.465072 standard
0.500235 standard
0.468942 standard
0.365888 standard
0.412999 standard
0.389677 standard
0.337127 standard
0.165904 standard
0.607672 standard
0.921898 standard
0.648488 standard
0.192264 standard
0.0841724 standard
0.208051 standard
0.344625 standard
0.635189 standard
0.822185 standard
0.523682 standard
0.153079 standard
0.0328701 standard
0.0126799 standard
0.108362 standard
0.273105 standard
0.357243 standard
0.335551 standard
0.240706 standard
0.0944576 standard
0.0226918 standard
0.0639357 standard
0.591468 standard
1.00006 standard
0.426974 standard
0.400029 standard
0.0324187 standard
0.645291 standard
0.668802 standard
0.464394 standard
0.468814 standard
0.430284 standard
0.425517 standard
0.238849 standard
0.303608 standard
0.320711 standard
0.317152 standard
0.317152 standard
0.32071 standard
0.303607 standard
0.238848 standard
0.439525 standard
0.472316 standard
0.501474 standard
0.470666 standard
0.376608 standard
0.409381 standard
0.390252 standard
0.351003 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