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-aspartic-acid

Simulation outputs:

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00535
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
pKa 1.99
pKa 3.90
pKa 9.90(amine)
Note 1 None

Sample description:

Compound Type Concentration
L-Aspartate 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
10 2.667 -17.443 8.721
11 0 2.799 3.795
12 0 0 3.885

Spectra

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

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PPM Amplitude Peak Type
2.63133 0.486857 standard
2.65285 0.490905 standard
2.67486 0.907739 standard
2.69636 0.915088 standard
2.77627 0.982957 standard
2.7857 1.00012 standard
2.81979 0.53582 standard
2.82933 0.515082 standard
3.86972 0.774059 standard
3.87923 0.820531 standard
3.89111 0.820497 standard
3.90062 0.774054 standard
2.18998 0.0220681 standard
2.63091 0.502075 standard
2.67353 0.539747 standard
2.80468 1.0 standard
3.10844 0.0433361 standard
3.43734 0.0196201 standard
3.74234 0.300708 standard
3.87451 0.305021 standard
3.91651 0.288709 standard
4.05106 0.189518 standard
2.36246 0.0366161 standard
2.49061 0.0357681 standard
2.65404 0.498502 standard
2.70558 0.562753 standard
2.78222 1.0 standard
2.99458 0.0546183 standard
3.07472 0.0232941 standard
3.57045 0.0133201 standard
3.78692 0.310601 standard
3.87164 0.325561 standard
3.9082 0.310564 standard
3.9935 0.227502 standard
2.44672 0.063627 standard
2.54384 0.059548 standard
2.66494 0.584442 standard
2.72322 0.722118 standard
2.76461 1.0 standard
2.93888 0.082649 standard
2.9978 0.044688 standard
3.81042 0.382645 standard
3.87117 0.401533 standard
3.90458 0.384828 standard
3.96543 0.302911 standard
2.47432 0.0781552 standard
2.56136 0.073079 standard
2.66815 0.613296 standard
2.73076 0.831784 standard
2.75457 1.0 standard
2.77652 0.906634 standard
2.92072 0.0983821 standard
2.97226 0.0579783 standard
3.81842 0.410229 standard
3.87125 0.430291 standard
3.9033 0.412655 standard
3.95627 0.333167 standard
2.49609 0.0850492 standard
2.57509 0.0799041 standard
2.67049 0.581709 standard
2.74628 1.0 standard
2.77697 0.798832 standard
2.90635 0.104562 standard
2.95198 0.066298 standard
3.82484 0.396562 standard
3.87143 0.415676 standard
3.90219 0.398866 standard
3.94898 0.328694 standard
2.5895 0.269503 standard
2.63129 0.274546 standard
2.67667 0.850217 standard
2.71841 0.959452 standard
2.75858 0.959905 standard
2.77895 1.00003 standard
2.8457 0.308653 standard
2.86605 0.264445 standard
3.85456 0.651932 standard
3.87502 0.690881 standard
3.89599 0.670194 standard
3.91646 0.611602 standard
2.61785 0.393085 standard
2.64631 0.408928 standard
2.67605 0.884818 standard
2.70439 0.94081 standard
2.76986 0.97462 standard
2.78279 1.00002 standard
2.82794 0.443681 standard
2.84087 0.413146 standard
3.8646 0.736922 standard
3.87764 0.777976 standard
3.89288 0.748717 standard
3.90593 0.704955 standard
2.63133 0.486745 standard
2.65285 0.490798 standard
2.67486 0.907695 standard
2.69636 0.915047 standard
2.77627 0.982953 standard
2.7857 1.00012 standard
2.81979 0.535724 standard
2.82932 0.514977 standard
3.86972 0.774015 standard
3.87923 0.820507 standard
3.89111 0.820473 standard
3.90062 0.774011 standard
2.63906 0.548077 standard
2.65631 0.556687 standard
2.67396 0.912143 standard
2.6912 0.912556 standard
2.78031 0.986511 standard
2.78781 1.00003 standard
2.81521 0.604619 standard
2.82271 0.588468 standard
3.87276 0.811664 standard
3.88032 0.859513 standard
3.88992 0.859494 standard
3.89748 0.811661 standard
2.64411 0.59481 standard
2.65849 0.606471 standard
2.67317 0.915805 standard
2.68753 0.911772 standard
2.78316 0.9888 standard
2.78941 1.0 standard
2.81232 0.657812 standard
2.81846 0.644563 standard
3.87483 0.842217 standard
3.88102 0.890055 standard
3.88912 0.887848 standard
3.89542 0.839416 standard
2.64758 0.629274 standard
2.65998 0.642839 standard
2.67257 0.915632 standard
2.68496 0.908665 standard
2.78533 0.990425 standard
2.79061 1.00004 standard
2.81022 0.695764 standard
2.8155 0.684307 standard
3.8763 0.860963 standard
3.88162 0.909308 standard
3.88863 0.909301 standard
3.89395 0.860962 standard
2.64897 0.643594 standard
2.66057 0.658082 standard
2.67227 0.915467 standard
2.68387 0.907228 standard
2.78622 0.991077 standard
2.79111 1.00007 standard
2.80942 0.709854 standard
2.81442 0.69901 standard
3.87678 0.866464 standard
3.88182 0.916007 standard
3.88832 0.916001 standard
3.89336 0.866464 standard
2.65026 0.660709 standard
2.66107 0.676077 standard
2.67197 0.920835 standard
2.68287 0.911363 standard
2.78691 0.991474 standard
2.79162 1.0002 standard
2.80872 0.730557 standard
2.81333 0.720312 standard
3.87738 0.881797 standard
3.88202 0.931656 standard
3.88813 0.931651 standard
3.89277 0.881797 standard
2.65224 0.682718 standard
2.66186 0.698936 standard
2.67158 0.919949 standard
2.68129 0.908973 standard
2.78819 0.992513 standard
2.79232 1.00036 standard
2.80762 0.753555 standard
2.81175 0.744263 standard
3.87816 0.891624 standard
3.88232 0.940837 standard
3.88782 0.940833 standard
3.89199 0.891622 standard
2.65304 0.693366 standard
2.66226 0.710478 standard
2.67138 0.921902 standard
2.6806 0.90999 standard
2.78878 0.992856 standard
2.79272 1.00051 standard
2.80712 0.764952 standard
2.81107 0.755888 standard
3.87855 0.898058 standard
3.88252 0.950033 standard
3.88762 0.95003 standard
3.89159 0.898058 standard
2.65383 0.699907 standard
2.66245 0.716441 standard
2.67128 0.918085 standard
2.6799 0.906292 standard
2.78928 0.993331 standard
2.79292 1.00053 standard
2.80673 0.775085 standard
2.81037 0.766599 standard
3.87884 0.898593 standard
3.88262 0.949467 standard
3.88752 0.949464 standard
3.8913 0.898593 standard
2.65512 0.718003 standard
2.66305 0.735718 standard
2.67098 0.92206 standard
2.67881 0.908946 standard
2.79016 0.994028 standard
2.79352 1.00094 standard
2.80603 0.793498 standard
2.80939 0.785388 standard
3.87943 0.913128 standard
3.88282 0.963398 standard
3.88732 0.963396 standard
3.89071 0.913128 standard
2.6571 0.746673 standard
2.66374 0.764929 standard
2.67049 0.925665 standard
2.67713 0.911212 standard
2.79144 0.994913 standard
2.79432 1.00136 standard
2.80493 0.827989 standard
2.80771 0.820642 standard
3.88032 0.935265 standard
3.88312 0.985974 standard
3.88692 0.98055 standard
3.88983 0.928412 standard
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