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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View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

N-acetyl-L-aspartic-acid

Simulation outputs:

InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01535
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
pKa 3.41StrongestAcidic(HMDB00812)
pKa -1.5StrongestBasic(HMDB00812)
Note 1 None

Sample description:

Compound Type Concentration
N-acetyl-L-aspartic acid Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

13 14 15 18 16 17
13 2.006 -14.9 -14.9 0 0 0
14 0 2.006 -14.9 0 0 0
15 0 0 2.006 0 0 0
18 0 0 0 4.379 3.736 10.223
16 0 0 0 0 2.681 -15.689
17 0 0 0 0 0 2.481

Spectra

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

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PPM Amplitude Peak Type
2.00574 1.0 standard
2.45426 0.071454 standard
2.4746 0.0722766 standard
2.4856 0.0977982 standard
2.50603 0.097411 standard
2.66286 0.0997178 standard
2.67038 0.100645 standard
2.6942 0.0739459 standard
2.70172 0.0729547 standard
4.36529 0.0869753 standard
4.37291 0.0878329 standard
4.38572 0.0879042 standard
4.39324 0.0870566 standard
2.00575 1.0 standard
2.26466 0.0132361 standard
2.43871 0.141711 standard
2.5401 0.151905 standard
2.66302 0.311827 standard
2.9309 0.0188503 standard
4.21536 0.10159 standard
4.34573 0.089262 standard
4.4325 0.0818533 standard
4.56291 0.0707736 standard
2.00574 1.0 standard
2.20588 0.025018 standard
2.3576 0.0168091 standard
2.46708 0.136328 standard
2.57519 0.154093 standard
2.61867 0.193586 standard
2.6553 0.184451 standard
2.836 0.0258071 standard
2.91662 0.0119043 standard
4.26753 0.0958186 standard
4.34833 0.0892371 standard
4.41891 0.0828106 standard
4.49972 0.0760339 standard
2.00574 1.0 standard
2.28207 0.029722 standard
2.3995 0.024145 standard
2.47807 0.130922 standard
2.59515 0.291824 standard
2.65177 0.161439 standard
2.7907 0.032656 standard
2.84766 0.0200131 standard
4.2946 0.0929705 standard
4.35159 0.089156 standard
4.4119 0.084195 standard
4.46879 0.0793628 standard
2.00574 1.0 standard
2.30687 0.032523 standard
2.41248 0.0278663 standard
2.48104 0.128439 standard
2.5873 0.182887 standard
2.60108 0.168999 standard
2.65139 0.154645 standard
2.77623 0.035763 standard
2.82555 0.0239573 standard
4.30373 0.0919599 standard
4.35317 0.0892671 standard
4.40922 0.084158 standard
4.45867 0.080551 standard
2.00574 1.0 standard
2.32631 0.035176 standard
2.42228 0.0314039 standard
2.48312 0.126121 standard
2.57913 0.155951 standard
2.60801 0.141364 standard
2.6516 0.149299 standard
2.76492 0.0385801 standard
2.80839 0.0278168 standard
4.31106 0.0914572 standard
4.35465 0.0891603 standard
4.40705 0.0845141 standard
4.45054 0.0813963 standard
2.00574 1.0 standard
2.40933 0.054849 standard
2.45943 0.053624 standard
2.48778 0.111777 standard
2.53787 0.118129 standard
2.63946 0.116046 standard
2.65906 0.120288 standard
2.71791 0.0573573 standard
2.73751 0.0529214 standard
4.34477 0.0877897 standard
4.36437 0.0881434 standard
4.39485 0.0858353 standard
4.41445 0.0858596 standard
2.00574 1.0 standard
2.43482 0.063904 standard
2.46865 0.0635658 standard
2.48719 0.105279 standard
2.52091 0.106342 standard
2.65195 0.107557 standard
2.66462 0.109687 standard
2.70422 0.0660631 standard
2.71699 0.0638151 standard
4.35617 0.0869532 standard
4.36894 0.0878348 standard
4.38989 0.0878318 standard
4.40266 0.0869532 standard
2.00574 1.0 standard
2.44712 0.068536 standard
2.47252 0.0685687 standard
2.48629 0.100681 standard
2.51169 0.100781 standard
2.6586 0.102666 standard
2.66809 0.103381 standard
2.69787 0.0709277 standard
2.70727 0.0695246 standard
4.36192 0.0870536 standard
4.37132 0.0879021 standard
4.38731 0.0878269 standard
4.39681 0.0864633 standard
2.00574 1.0 standard
2.45426 0.071457 standard
2.4746 0.0722796 standard
2.4856 0.0977842 standard
2.50603 0.097406 standard
2.66286 0.0997038 standard
2.67038 0.100638 standard
2.6942 0.0739479 standard
2.70172 0.0729567 standard
4.36539 0.0870556 standard
4.37291 0.0879061 standard
4.38572 0.0878971 standard
4.39324 0.0870546 standard
2.00574 1.0 standard
2.45892 0.073452 standard
2.47598 0.0744936 standard
2.4851 0.0958302 standard
2.50207 0.095161 standard
2.66573 0.0976608 standard
2.67196 0.0983633 standard
2.69192 0.0760361 standard
2.69815 0.0752808 standard
4.36767 0.0870867 standard
4.3739 0.0879272 standard
4.38463 0.0879272 standard
4.39086 0.0870867 standard
2.00574 1.0 standard
2.46229 0.07487 standard
2.47688 0.0760605 standard
2.48471 0.0943822 standard
2.49929 0.093548 standard
2.66781 0.0961438 standard
2.67316 0.0967162 standard
2.69023 0.0774992 standard
2.69557 0.0769239 standard
4.36926 0.0870808 standard
4.3746 0.0878713 standard
4.38384 0.0879113 standard
4.38918 0.0870827 standard
2.00574 1.0 standard
2.46358 0.075496 standard
2.47717 0.0766785 standard
2.48451 0.0937982 standard
2.4981 0.092908 standard
2.66871 0.095591 standard
2.67365 0.0961074 standard
2.68963 0.0781834 standard
2.69458 0.0776271 standard
4.36995 0.0870135 standard
4.375 0.087865 standard
4.38354 0.087867 standard
4.38858 0.0870125 standard
2.00574 1.0 standard
2.46467 0.075923 standard
2.47747 0.0772425 standard
2.48431 0.0932962 standard
2.49711 0.092342 standard
2.6694 0.0950329 standard
2.67405 0.0955133 standard
2.68904 0.0786224 standard
2.69369 0.0781841 standard
4.37055 0.0871089 standard
4.3752 0.0878394 standard
4.38334 0.0879264 standard
4.38799 0.0871109 standard
2.00574 1.0 standard
2.46666 0.076883 standard
2.47797 0.0782025 standard
2.48401 0.0924573 standard
2.49542 0.091404 standard
2.67069 0.0941007 standard
2.67484 0.0945201 standard
2.68815 0.0796758 standard
2.6922 0.0785566 standard
4.37154 0.0870577 standard
4.37569 0.0871623 standard
4.38284 0.0879183 standard
4.387 0.0870828 standard
2.00574 1.0 standard
2.46745 0.077243 standard
2.47816 0.0785555 standard
2.48391 0.0920793 standard
2.49463 0.090957 standard
2.67119 0.0936736 standard
2.67514 0.094082 standard
2.68775 0.0800488 standard
2.69161 0.0795795 standard
4.37193 0.0871484 standard
4.37579 0.0880087 standard
4.38264 0.0878592 standard
4.3866 0.0870456 standard
2.00574 1.0 standard
2.46815 0.077566 standard
2.47836 0.0789045 standard
2.48382 0.0917603 standard
2.49403 0.090662 standard
2.67168 0.0933375 standard
2.67544 0.093722 standard
2.68735 0.0802533 standard
2.69111 0.0798549 standard
4.37223 0.0870497 standard
4.37599 0.0878752 standard
4.38245 0.0878802 standard
4.3862 0.0870497 standard
2.00574 1.0 standard
2.46934 0.078145 standard
2.47866 0.0793675 standard
2.48362 0.0911953 standard
2.49294 0.090047 standard
2.67247 0.0926632 standard
2.67594 0.0928637 standard
2.68676 0.0809417 standard
2.69012 0.0805714 standard
4.37292 0.0871511 standard
4.37629 0.0879815 standard
4.38215 0.087815 standard
4.38561 0.0868294 standard
2.00574 1.0 standard
2.47122 0.079028 standard
2.47916 0.0804385 standard
2.48332 0.0903493 standard
2.49116 0.089119 standard
2.67376 0.0918807 standard
2.67663 0.0921772 standard
2.68586 0.0818066 standard
2.68873 0.0814853 standard
4.37392 0.0871009 standard
4.37678 0.0879364 standard
4.38175 0.0879364 standard
4.38462 0.0871009 standard
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