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-cysteinesulfinic-acid

Simulation outputs:

InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02542
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
Note 1 None

Sample description:

Compound Type Concentration
L-cysteinesulfinic 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

10 11 12
10 2.693 -14.2 10.04
11 0 2.812 2.35
12 0 0 4.139

Spectra

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

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PPM Amplitude Peak Type
2.66711 0.606126 standard
2.68695 0.597166 standard
2.69548 0.951 standard
2.71542 0.964811 standard
2.79735 0.978877 standard
2.8023 1.00005 standard
2.82582 0.6297 standard
2.83066 0.608221 standard
4.12665 0.805932 standard
4.13149 0.807941 standard
4.14648 0.80793 standard
4.15133 0.805933 standard
2.2808 0.026779 standard
2.63376 0.376268 standard
2.70617 0.4034 standard
2.82373 1.0 standard
3.05895 0.0462716 standard
3.76248 0.0240324 standard
3.99682 0.280458 standard
4.11338 0.230846 standard
4.18778 0.207542 standard
4.30436 0.184249 standard
4.53861 0.00887725 standard
2.42848 0.047974 standard
2.56289 0.0166141 standard
2.66455 0.435003 standard
2.7327 0.463216 standard
2.80151 1.0 standard
2.96871 0.0645985 standard
3.0401 0.00836512 standard
3.87117 0.0183282 standard
4.04115 0.305438 standard
4.11276 0.268455 standard
4.17533 0.246021 standard
4.24704 0.230096 standard
4.41691 0.00929925 standard
2.50058 0.101492 standard
2.6059 0.0467522 standard
2.67783 0.668441 standard
2.7474 0.721072 standard
2.78347 1.0 standard
2.79629 0.98583 standard
2.92459 0.118554 standard
2.97392 0.0308725 standard
3.92293 0.0179261 standard
4.06456 0.45623 standard
4.11384 0.420997 standard
4.16979 0.391915 standard
4.21907 0.374944 standard
4.36067 0.0118675 standard
2.52409 0.123393 standard
2.61946 0.0639059 standard
2.6817 0.715583 standard
2.7527 0.788832 standard
2.7771 1.0 standard
2.79461 0.96967 standard
2.91021 0.141217 standard
2.95232 0.0464054 standard
3.9394 0.0167252 standard
4.0725 0.489897 standard
4.11463 0.457797 standard
4.16781 0.427649 standard
4.20994 0.411656 standard
4.34303 0.0113513 standard
2.54284 0.136596 standard
2.63006 0.0790945 standard
2.68467 0.717196 standard
2.75718 0.847034 standard
2.77178 1.00002 standard
2.79341 0.930263 standard
2.89881 0.155874 standard
2.93527 0.0613277 standard
3.95199 0.0145642 standard
4.07894 0.493761 standard
4.11542 0.46622 standard
4.16612 0.436955 standard
4.2026 0.430724 standard
2.62337 0.321185 standard
2.67099 0.284648 standard
2.69429 0.872384 standard
2.7419 1.0 standard
2.7796 0.920362 standard
2.79386 0.995208 standard
2.85052 0.344589 standard
2.86487 0.268086 standard
4.1084 0.655073 standard
4.12276 0.646266 standard
4.15601 0.604223 standard
4.17037 0.6115 standard
2.64827 0.445622 standard
2.6809 0.434393 standard
2.69558 0.908467 standard
2.72821 0.987937 standard
2.78893 0.952253 standard
2.79753 1.00004 standard
2.83623 0.472889 standard
2.84494 0.42476 standard
4.11852 0.730981 standard
4.12713 0.727995 standard
4.15105 0.695237 standard
4.15976 0.697649 standard
2.66017 0.543689 standard
2.68487 0.525208 standard
2.69568 0.941691 standard
2.72038 0.965875 standard
2.79408 0.970127 standard
2.80031 1.00005 standard
2.82959 0.563477 standard
2.83582 0.533102 standard
4.12357 0.76747 standard
4.1298 0.769305 standard
4.14827 0.769286 standard
4.1545 0.767472 standard
2.66711 0.606225 standard
2.68695 0.597268 standard
2.69548 0.951027 standard
2.71542 0.964831 standard
2.79735 0.978888 standard
2.8023 1.00005 standard
2.82582 0.629789 standard
2.83066 0.60832 standard
4.12665 0.80598 standard
4.13149 0.807988 standard
4.14648 0.807978 standard
4.15133 0.805981 standard
2.67158 0.652535 standard
2.68824 0.649525 standard
2.69528 0.95617 standard
2.71194 0.963425 standard
2.79963 0.984346 standard
2.80369 1.00006 standard
2.82334 0.677884 standard
2.82739 0.66188 standard
4.12863 0.832106 standard
4.13268 0.834222 standard
4.14529 0.835755 standard
4.14925 0.833694 standard
2.67485 0.688725 standard
2.68903 0.689375 standard
2.69508 0.95991 standard
2.70937 0.962945 standard
2.80132 0.987891 standard
2.80478 1.00006 standard
2.82165 0.717309 standard
2.82501 0.704939 standard
4.13012 0.852896 standard
4.13358 0.85509 standard
4.1444 0.85696 standard
4.14776 0.854829 standard
2.67604 0.702811 standard
2.68943 0.705311 standard
2.69498 0.960289 standard
2.70828 0.961415 standard
2.80201 0.989268 standard
2.80517 1.00007 standard
2.82096 0.731589 standard
2.82412 0.720556 standard
4.13071 0.861554 standard
4.13387 0.863726 standard
4.144 0.863723 standard
4.14717 0.861555 standard
2.67713 0.716445 standard
2.68963 0.719853 standard
2.69488 0.961392 standard
2.70738 0.961327 standard
2.80261 0.99037 standard
2.80557 1.00007 standard
2.82036 0.745794 standard
2.82333 0.735876 standard
4.13121 0.869215 standard
4.13417 0.871392 standard
4.14371 0.871389 standard
4.14667 0.869216 standard
2.67902 0.738374 standard
2.69013 0.743667 standard
2.69479 0.961596 standard
2.70589 0.959326 standard
2.8037 0.992158 standard
2.80627 1.00008 standard
2.81947 0.77018 standard
2.82204 0.762066 standard
4.1321 0.88236 standard
4.13467 0.884506 standard
4.14321 0.884504 standard
4.14578 0.88236 standard
2.67971 0.749314 standard
2.69032 0.755671 standard
2.69469 0.963806 standard
2.7052 0.960432 standard
2.80409 0.992809 standard
2.80656 1.00007 standard
2.81907 0.780717 standard
2.82154 0.773269 standard
4.1324 0.88796 standard
4.13487 0.890154 standard
4.14291 0.887531 standard
4.14548 0.885259 standard
2.6804 0.759175 standard
2.69042 0.766022 standard
2.69459 0.965185 standard
2.70461 0.961137 standard
2.80449 0.993371 standard
2.80686 1.00007 standard
2.81867 0.790353 standard
2.82105 0.783474 standard
4.13279 0.896195 standard
4.13507 0.898366 standard
4.14271 0.895333 standard
4.14508 0.893077 standard
2.68159 0.775915 standard
2.69072 0.783924 standard
2.69449 0.967086 standard
2.70361 0.961674 standard
2.80518 0.99432 standard
2.80736 1.00007 standard
2.81808 0.807299 standard
2.82025 0.801384 standard
4.13329 0.90201 standard
4.13546 0.904283 standard
4.14241 0.904282 standard
4.14459 0.90201 standard
2.68338 0.799615 standard
2.69112 0.809159 standard
2.69429 0.966365 standard
2.70203 0.959067 standard
2.80628 0.995726 standard
2.80805 1.00008 standard
2.81719 0.834163 standard
2.81896 0.829668 standard
4.13418 0.916195 standard
4.13596 0.918392 standard
4.14192 0.918392 standard
4.1437 0.916195 standard
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