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 entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

L-Cysteic-acid

Simulation outputs:

InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01701
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Note 1 None

Sample description:

Compound Type Concentration
L-Cysteic 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

11 12 13
11 3.282 -14.852 10.735
12 0 3.523 2.449
13 0 0 4.086

Spectra

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

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PPM Amplitude Peak Type
3.25509 0.694156 standard
3.27653 0.761207 standard
3.28474 0.908905 standard
3.30617 0.932782 standard
3.50658 0.992436 standard
3.51143 1.0006 standard
3.53634 0.785861 standard
3.54119 0.777273 standard
4.07333 0.916043 standard
4.07818 0.918673 standard
4.09475 0.872225 standard
4.0996 0.869268 standard
2.86349 0.056753 standard
3.09451 0.054755 standard
3.22602 0.375969 standard
3.39474 0.543037 standard
3.46059 1.0 standard
3.47722 0.978102 standard
3.65089 0.0881323 standard
3.75562 0.157179 standard
3.95127 0.420743 standard
4.04149 0.356139 standard
4.18115 0.242284 standard
4.27151 0.20189 standard
3.01588 0.0809363 standard
3.17828 0.0852174 standard
3.26106 0.360691 standard
3.42362 1.0 standard
3.47909 0.604048 standard
3.66934 0.126629 standard
3.72503 0.061443 standard
3.98855 0.368833 standard
4.04361 0.322496 standard
4.15057 0.246062 standard
4.20563 0.215663 standard
3.08937 0.191577 standard
3.21492 0.213446 standard
3.27403 0.652115 standard
3.39952 1.0 standard
3.44271 0.809424 standard
3.48096 0.959911 standard
3.62743 0.256351 standard
3.66548 0.16845 standard
3.78231 0.0183523 standard
4.01057 0.638751 standard
4.04868 0.579689 standard
4.136 0.469351 standard
4.17402 0.424162 standard
3.11317 0.226975 standard
3.22599 0.25667 standard
3.2775 0.696247 standard
3.39021 1.00001 standard
3.44968 0.82656 standard
3.48247 0.986944 standard
3.61396 0.287973 standard
3.6468 0.212387 standard
4.0183 0.67489 standard
4.05117 0.617242 standard
4.13095 0.512814 standard
4.16382 0.468373 standard
3.13181 0.258221 standard
3.2343 0.295487 standard
3.27988 0.72685 standard
3.38216 0.999383 standard
3.45545 0.846822 standard
3.48416 1.00003 standard
3.60345 0.322371 standard
3.63214 0.253779 standard
4.02464 0.700999 standard
4.05336 0.649773 standard
4.12688 0.546951 standard
4.1557 0.503908 standard
3.21165 0.463305 standard
3.26466 0.532622 standard
3.28582 0.832768 standard
3.3388 0.951025 standard
3.48504 0.928557 standard
3.49779 1.00001 standard
3.5592 0.542349 standard
3.57196 0.508593 standard
4.05446 0.797421 standard
4.06721 0.790019 standard
4.10741 0.717202 standard
4.12006 0.687548 standard
3.23625 0.583431 standard
3.27188 0.657455 standard
3.28572 0.884367 standard
3.32134 0.95087 standard
3.4966 0.982032 standard
3.50486 1.00002 standard
3.54609 0.67121 standard
3.55434 0.652581 standard
4.06484 0.867257 standard
4.07309 0.866108 standard
4.10044 0.795822 standard
4.1086 0.796315 standard
3.24815 0.648323 standard
3.27485 0.718285 standard
3.28523 0.89694 standard
3.31202 0.936954 standard
3.50283 0.988815 standard
3.50884 1.00018 standard
3.53992 0.740217 standard
3.54593 0.728358 standard
4.07018 0.896725 standard
4.07619 0.898041 standard
4.09685 0.839363 standard
4.10296 0.837542 standard
3.25509 0.694252 standard
3.27653 0.761281 standard
3.28474 0.90895 standard
3.30617 0.932825 standard
3.50658 0.992442 standard
3.51143 1.00061 standard
3.53634 0.785921 standard
3.54119 0.777337 standard
4.07333 0.916068 standard
4.07818 0.918697 standard
4.09475 0.872261 standard
4.0996 0.869306 standard
3.25965 0.724151 standard
3.27752 0.786845 standard
3.28444 0.912336 standard
3.3023 0.926582 standard
3.50925 0.994707 standard
3.51322 1.00098 standard
3.53395 0.81488 standard
3.53802 0.808177 standard
4.07551 0.929686 standard
4.07948 0.932965 standard
4.09336 0.893503 standard
4.09733 0.88997 standard
3.26293 0.76187 standard
3.27821 0.793025 standard
3.28414 0.932125 standard
3.29942 0.906537 standard
3.51113 0.996366 standard
3.51452 1.00101 standard
3.53236 0.842023 standard
3.53574 0.837078 standard
4.07699 0.917494 standard
4.08048 0.922594 standard
4.09236 0.927002 standard
4.09575 0.922055 standard
3.26422 0.771953 standard
3.27851 0.804813 standard
3.28395 0.935433 standard
3.29823 0.907999 standard
3.51192 0.996615 standard
3.51512 1.00096 standard
3.53166 0.851722 standard
3.53486 0.847086 standard
4.07768 0.927005 standard
4.08088 0.932067 standard
4.09196 0.932056 standard
4.09516 0.927005 standard
3.26531 0.78002 standard
3.27871 0.812638 standard
3.28385 0.935865 standard
3.29724 0.908277 standard
3.51251 0.996903 standard
3.51552 1.00095 standard
3.53106 0.860307 standard
3.53406 0.855985 standard
4.07817 0.931491 standard
4.08118 0.936591 standard
4.09156 0.936582 standard
4.09457 0.93149 standard
3.26719 0.790486 standard
3.2791 0.82384 standard
3.28365 0.933899 standard
3.29556 0.905082 standard
3.5137 0.997525 standard
3.51631 1.00106 standard
3.53016 0.869437 standard
3.53288 0.865574 standard
4.07906 0.933199 standard
4.08178 0.938431 standard
4.09096 0.938425 standard
4.09368 0.933199 standard
3.26798 0.79834 standard
3.2792 0.831281 standard
3.28355 0.936242 standard
3.29486 0.907474 standard
3.51419 0.997544 standard
3.51671 1.00097 standard
3.52977 0.881083 standard
3.53228 0.877416 standard
4.07946 0.942181 standard
4.08198 0.947263 standard
4.09076 0.947257 standard
4.09328 0.94218 standard
3.26868 0.80504 standard
3.2794 0.839583 standard
3.28345 0.939656 standard
3.29427 0.909252 standard
3.51459 0.997617 standard
3.51701 1.00092 standard
3.52947 0.893044 standard
3.53179 0.889614 standard
4.07975 0.944985 standard
4.08218 0.950112 standard
4.09057 0.956866 standard
4.09288 0.951948 standard
3.26987 0.815595 standard
3.2796 0.849161 standard
3.28335 0.941043 standard
3.29308 0.911188 standard
3.51528 0.997794 standard
3.51751 1.00087 standard
3.52887 0.903338 standard
3.531 0.90016 standard
4.08035 0.950029 standard
4.08258 0.955293 standard
4.09017 0.962576 standard
4.09229 0.957543 standard
3.27175 0.826172 standard
3.27999 0.860317 standard
3.28315 0.93839 standard
3.29139 0.907429 standard
3.51647 0.99828 standard
3.51831 1.00099 standard
3.52787 0.91182 standard
3.52971 0.908934 standard
4.08133 0.958084 standard
4.08317 0.96331 standard
4.08957 0.963308 standard
4.09141 0.958084 standard
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