Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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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-cystine

Simulation outputs:

InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01472
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
pKa 1
pKa 2.1
pKa 8.02
pKa 8.71
Note 1 None

Sample description:

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

Spin System Matrix

15 16 19 17 18 20
15 3.095 -13.522 4.942 0 0 0
16 0 2.893 7.335 0 0 0
19 0 0 3.564 0 0 0
17 0 0 0 3.095 -13.522 4.942
18 0 0 0 0 2.893 7.335
20 0 0 0 0 0 3.564

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
2.87139 0.727068 standard
2.88607 0.76462 standard
2.89842 0.95391 standard
2.91309 0.992051 standard
3.0773 0.954854 standard
3.08717 1.0 standard
3.10433 0.753328 standard
3.11424 0.764215 standard
3.55171 0.902934 standard
3.56164 0.92557 standard
3.56637 0.908781 standard
3.5763 0.830266 standard
2.5266 0.0460712 standard
2.71021 0.0627856 standard
2.8596 0.468136 standard
2.95748 0.553339 standard
3.04373 1.0 standard
3.07481 0.942144 standard
3.29045 0.0492246 standard
3.43312 0.594821 standard
3.55168 0.364906 standard
3.61657 0.311463 standard
3.73505 0.210958 standard
2.66465 0.0981632 standard
2.78618 0.123646 standard
2.88841 0.58624 standard
2.99006 0.775657 standard
3.0096 1.0 standard
3.07056 0.87007 standard
3.21287 0.0995571 standard
3.29436 0.126236 standard
3.47148 0.587917 standard
3.55308 0.438397 standard
3.59285 0.40865 standard
3.67447 0.296835 standard
2.72961 0.160176 standard
2.82077 0.19432 standard
2.89802 0.676003 standard
2.98933 1.00003 standard
3.00826 0.808227 standard
3.07029 0.904288 standard
3.17698 0.162287 standard
3.23861 0.194191 standard
3.4926 0.628371 standard
3.55436 0.509817 standard
3.58366 0.490726 standard
3.64537 0.374569 standard
2.75044 0.200864 standard
2.83148 0.240445 standard
2.9002 0.7441 standard
2.98126 1.00002 standard
3.01587 0.797598 standard
3.07079 0.963814 standard
3.16567 0.203542 standard
3.22056 0.239721 standard
3.49994 0.679467 standard
3.55495 0.567139 standard
3.58089 0.550399 standard
3.6359 0.428434 standard
2.76675 0.233798 standard
2.83971 0.276137 standard
2.90159 0.775961 standard
2.9746 1.0 standard
3.022 0.809789 standard
3.07149 0.979695 standard
3.1569 0.236981 standard
3.20638 0.27547 standard
3.50599 0.700881 standard
3.55544 0.59782 standard
3.57881 0.583972 standard
3.62836 0.462351 standard
2.83514 0.467669 standard
2.87174 0.518062 standard
2.90268 0.891077 standard
2.93928 0.997835 standard
3.05394 0.899849 standard
3.07873 1.0 standard
3.12154 0.473897 standard
3.14628 0.515655 standard
3.53401 0.801354 standard
3.55878 0.759927 standard
3.57062 0.754719 standard
3.59534 0.652325 standard
2.85577 0.596313 standard
2.88017 0.642673 standard
2.90085 0.924885 standard
2.92529 0.994404 standard
3.06649 0.930053 standard
3.083 1.0 standard
3.11157 0.604109 standard
3.12803 0.640362 standard
3.54377 0.852685 standard
3.56026 0.835932 standard
3.56815 0.832688 standard
3.58463 0.742055 standard
2.86564 0.677002 standard
2.88394 0.71942 standard
2.89941 0.945445 standard
2.91776 0.995242 standard
3.07318 0.949091 standard
3.08553 1.00111 standard
3.10701 0.686434 standard
3.1193 0.717325 standard
3.54873 0.885552 standard
3.56104 0.88188 standard
3.56706 0.879467 standard
3.57938 0.797655 standard
2.87139 0.727053 standard
2.88607 0.76459 standard
2.89842 0.95381 standard
2.91309 0.991936 standard
3.07735 0.956725 standard
3.08717 1.0 standard
3.10433 0.753309 standard
3.11424 0.76419 standard
3.55171 0.902856 standard
3.56164 0.925497 standard
3.56637 0.908787 standard
3.57625 0.825727 standard
2.87516 0.791211 standard
2.88741 0.799843 standard
2.89772 0.995079 standard
2.90992 0.990156 standard
3.08013 0.996065 standard
3.08836 1.0 standard
3.10264 0.802643 standard
3.11087 0.798065 standard
3.55369 0.899888 standard
3.56193 0.944248 standard
3.56593 0.936974 standard
3.57417 0.892698 standard
2.87783 0.815575 standard
2.8883 0.825388 standard
2.89713 0.995384 standard
2.90764 0.989989 standard
3.08221 0.996305 standard
3.08925 1.0 standard
3.1015 0.824924 standard
3.10854 0.820669 standard
3.55518 0.911907 standard
3.56223 0.958679 standard
3.56558 0.958556 standard
3.57268 0.901839 standard
2.87888 0.832107 standard
2.8887 0.838921 standard
2.89693 0.999292 standard
2.9067 0.989307 standard
3.083 1.0 standard
3.0896 0.999219 standard
3.10105 0.841671 standard
3.1076 0.837536 standard
3.55572 0.908527 standard
3.56233 0.966412 standard
3.56548 0.966397 standard
3.57209 0.908528 standard
2.87982 0.837111 standard
2.88899 0.848213 standard
2.89673 0.999434 standard
2.90585 0.993744 standard
3.0837 1.0 standard
3.08989 0.998517 standard
3.10066 0.850879 standard
3.1068 0.846852 standard
3.55627 0.92419 standard
3.56243 0.970914 standard
3.56539 0.970901 standard
3.57154 0.924192 standard
2.88136 0.853917 standard
2.88949 0.860916 standard
2.89633 0.996005 standard
2.90452 0.983629 standard
3.08494 0.990149 standard
3.09044 1.0 standard
3.09996 0.863548 standard
3.10542 0.85965 standard
3.55706 0.927232 standard
3.56258 0.958438 standard
3.56519 0.974733 standard
3.57075 0.926956 standard
2.88195 0.860265 standard
2.88969 0.867177 standard
2.89623 0.995766 standard
2.90392 0.982695 standard
3.08548 0.996598 standard
3.09064 1.0 standard
3.09967 0.869845 standard
3.10487 0.859787 standard
3.55746 0.929937 standard
3.56262 0.976283 standard
3.56514 0.95784 standard
3.57035 0.929651 standard
2.88255 0.866578 standard
2.88989 0.873582 standard
2.89608 0.988273 standard
2.90337 0.990158 standard
3.08588 0.996612 standard
3.09084 1.0 standard
3.09942 0.869149 standard
3.10437 0.865353 standard
3.55776 0.932157 standard
3.56272 0.979483 standard
3.56509 0.979476 standard
3.57005 0.932157 standard
2.88354 0.877079 standard
2.89018 0.884082 standard
2.89584 0.996199 standard
2.90248 0.990035 standard
3.08672 0.986917 standard
3.09123 1.0 standard
3.09897 0.886684 standard
3.10348 0.874326 standard
3.5583 0.911561 standard
3.56282 0.982619 standard
3.56499 0.982784 standard
3.56946 0.936049 standard
2.88503 0.893268 standard
2.89068 0.900436 standard
2.89544 0.996172 standard
2.90109 0.989728 standard
3.08796 0.996773 standard
3.09173 1.0 standard
3.09838 0.903182 standard
3.10214 0.899636 standard
3.55915 0.940278 standard
3.56292 0.985634 standard
3.56479 0.985631 standard
3.56857 0.940279 standard
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