Guided Ideographic Spin System Model Optimization

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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)

Glycerol

Simulation outputs:

InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01335
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
Note 1 Oscar Li

Sample description:

Compound Type Concentration
Glycerol Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

7 8 9 10 11
7 3.639 -11.859 0 0 4.56
8 0 3.548 0 0 6.577
9 0 0 3.548 -11.859 6.577
10 0 0 0 3.639 4.56
11 0 0 0 0 3.771

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.
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PPM Amplitude Peak Type
3.53127 0.578396 standard
3.54225 0.661449 standard
3.55101 0.89812 standard
3.56194 0.968356 standard
3.626 0.898711 standard
3.63351 1.00016 standard
3.64571 0.602529 standard
3.65327 0.655844 standard
3.75316 0.137383 standard
3.76089 0.271059 standard
3.76395 0.281673 standard
3.77165 0.434844 standard
3.77925 0.238269 standard
3.78239 0.221532 standard
3.79013 0.0947955 standard
3.36633 0.0290371 standard
3.629 1.0 standard
3.85819 0.0441231 standard
3.93328 0.0273001 standard
3.32864 0.0128261 standard
3.46522 0.0584671 standard
3.5764 0.385441 standard
3.62273 1.0 standard
3.69896 0.212241 standard
3.75851 0.102694 standard
3.81531 0.07809 standard
3.88105 0.039874 standard
3.93387 0.0161421 standard
3.9791 0.0116011 standard
3.38607 0.0286211 standard
3.47153 0.064737 standard
3.58692 0.47038 standard
3.61836 1.00001 standard
3.72175 0.20778 standard
3.75772 0.118088 standard
3.79408 0.106737 standard
3.84917 0.0563602 standard
3.88507 0.0244081 standard
3.92504 0.0161531 standard
3.40865 0.043025 standard
3.48099 0.0857565 standard
3.55165 0.298673 standard
3.61665 1.0 standard
3.67322 0.175677 standard
3.71944 0.266161 standard
3.74666 0.144123 standard
3.79098 0.129633 standard
3.83905 0.0686134 standard
3.90724 0.020336 standard
3.42366 0.0623196 standard
3.48926 0.118313 standard
3.55109 0.35698 standard
3.61244 1.0 standard
3.67904 0.166803 standard
3.72073 0.315668 standard
3.76637 0.146347 standard
3.78761 0.168816 standard
3.83099 0.0857931 standard
3.89301 0.0266114 standard
3.49207 0.228902 standard
3.52478 0.314934 standard
3.55122 0.667163 standard
3.58361 1.00001 standard
3.60603 0.781594 standard
3.62805 0.979927 standard
3.66506 0.228254 standard
3.68682 0.32872 standard
3.72134 0.167393 standard
3.74384 0.235273 standard
3.75704 0.183854 standard
3.76556 0.170664 standard
3.77546 0.303161 standard
3.79792 0.146526 standard
3.83008 0.0528041 standard
3.51256 0.358676 standard
3.53441 0.449979 standard
3.55193 0.788311 standard
3.57376 0.978483 standard
3.61519 0.820894 standard
3.63011 1.0 standard
3.65459 0.368443 standard
3.6695 0.451308 standard
3.73643 0.145566 standard
3.75179 0.247831 standard
3.75694 0.236205 standard
3.7731 0.359474 standard
3.78823 0.182912 standard
3.79409 0.162502 standard
3.80977 0.0690537 standard
3.52215 0.450732 standard
3.53858 0.54247 standard
3.55173 0.839816 standard
3.56815 0.97001 standard
3.62036 0.853048 standard
3.63161 1.0 standard
3.64994 0.466984 standard
3.6612 0.539845 standard
3.74465 0.139441 standard
3.75623 0.256163 standard
3.76065 0.259353 standard
3.77224 0.392335 standard
3.78366 0.206832 standard
3.78817 0.189391 standard
3.79991 0.0797227 standard
3.52769 0.522239 standard
3.54081 0.609297 standard
3.55136 0.871423 standard
3.56451 0.965514 standard
3.62367 0.879671 standard
3.63271 1.00009 standard
3.64733 0.541513 standard
3.6564 0.604328 standard
3.74969 0.137685 standard
3.75896 0.262756 standard
3.76268 0.271732 standard
3.77185 0.416064 standard
3.78107 0.224268 standard
3.7847 0.209188 standard
3.79398 0.0882919 standard
3.53127 0.578528 standard
3.54224 0.66081 standard
3.55101 0.898294 standard
3.56194 0.968614 standard
3.62597 0.90054 standard
3.63351 1.00016 standard
3.64571 0.602626 standard
3.65327 0.655965 standard
3.75316 0.137427 standard
3.76089 0.271148 standard
3.76395 0.281771 standard
3.77165 0.434959 standard
3.77925 0.238343 standard
3.78239 0.221597 standard
3.79013 0.0948204 standard
3.53377 0.623969 standard
3.54316 0.701028 standard
3.5507 0.910056 standard
3.56008 0.967776 standard
3.62765 0.912023 standard
3.63414 1.00054 standard
3.6446 0.647646 standard
3.65107 0.694802 standard
3.75573 0.137722 standard
3.76229 0.275197 standard
3.76498 0.288267 standard
3.77155 0.449233 standard
3.77811 0.249943 standard
3.78075 0.234473 standard
3.78736 0.100134 standard
3.53475 0.640648 standard
3.54352 0.714349 standard
3.55056 0.913963 standard
3.55931 0.965416 standard
3.62835 0.913409 standard
3.6344 1.00034 standard
3.64416 0.664992 standard
3.65019 0.709458 standard
3.75672 0.137352 standard
3.76289 0.277869 standard
3.76533 0.29257 standard
3.77145 0.453911 standard
3.77761 0.253081 standard
3.78006 0.237795 standard
3.78628 0.101872 standard
3.53564 0.656275 standard
3.54383 0.727324 standard
3.55044 0.918619 standard
3.55864 0.965954 standard
3.62898 0.919202 standard
3.63462 1.00084 standard
3.64377 0.681779 standard
3.64944 0.722811 standard
3.75761 0.137386 standard
3.76337 0.278458 standard
3.76568 0.295246 standard
3.77146 0.458298 standard
3.77716 0.258037 standard
3.77948 0.240611 standard
3.78529 0.103842 standard
3.53703 0.684279 standard
3.54437 0.75335 standard
3.55022 0.929233 standard
3.55752 0.963249 standard
3.62998 0.927354 standard
3.63501 1.00113 standard
3.64316 0.712252 standard
3.6482 0.748821 standard
3.75909 0.137584 standard
3.76425 0.282229 standard
3.76628 0.298587 standard
3.77135 0.466032 standard
3.77645 0.263973 standard
3.77856 0.247122 standard
3.78371 0.10736 standard
3.53763 0.6989 standard
3.54457 0.764111 standard
3.55012 0.932131 standard
3.55706 0.965071 standard
3.63045 0.928982 standard
3.63521 1.00128 standard
3.64287 0.724341 standard
3.64771 0.758583 standard
3.75969 0.137522 standard
3.76458 0.283498 standard
3.76654 0.300831 standard
3.77135 0.469433 standard
3.77615 0.267534 standard
3.77818 0.25183 standard
3.78301 0.10917 standard
3.53812 0.709037 standard
3.54476 0.768063 standard
3.55002 0.934415 standard
3.55656 0.961322 standard
3.63082 0.932322 standard
3.63534 1.0009 standard
3.64267 0.735826 standard
3.64721 0.768343 standard
3.76028 0.137539 standard
3.76488 0.276511 standard
3.76675 0.300124 standard
3.77136 0.471955 standard
3.77597 0.271055 standard
3.77777 0.25705 standard
3.78242 0.110324 standard
3.53906 0.739893 standard
3.54507 0.785842 standard
3.54982 0.949808 standard
3.55582 0.959653 standard
3.6315 0.940087 standard
3.63561 1.00178 standard
3.64227 0.757349 standard
3.64642 0.787101 standard
3.76127 0.13807 standard
3.76546 0.280379 standard
3.76715 0.303016 standard
3.77136 0.480365 standard
3.77552 0.278899 standard
3.7772 0.268951 standard
3.78143 0.113289 standard
3.54045 0.775548 standard
3.54551 0.822627 standard
3.54957 0.968715 standard
3.55463 0.964003 standard
3.63255 0.961925 standard
3.63606 1.00005 standard
3.64167 0.805088 standard
3.64518 0.81291 standard
3.76275 0.139091 standard
3.76635 0.285116 standard
3.76769 0.301743 standard
3.77126 0.494288 standard
3.77481 0.296792 standard
3.77628 0.278674 standard
3.77975 0.119071 standard
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