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)

O-phospho-DL-threonine

Simulation outputs:

InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01313
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1
Note 1 31P coupling
Additional coupling constants
Spin Coupling constant
16 8.202

Sample description:

Compound Type Concentration
O-phospho-DL-threonine 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 16 17
13 1.378 -12.5 -12.5 6.274 0
14 0 1.378 -12.5 6.274 0
15 0 0 1.378 6.274 0
16 0 0 0 4.33 8.03
17 0 0 0 0 3.547

Spectra

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

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PPM Amplitude Peak Type
1.37204 1.00001 standard
1.38455 0.999269 standard
3.53878 0.434573 standard
3.55483 0.436894 standard
4.29542 0.0321402 standard
4.30807 0.0999721 standard
4.31131 0.0829951 standard
4.32409 0.194335 standard
4.33681 0.194679 standard
4.34964 0.0832938 standard
4.35283 0.100097 standard
4.36551 0.0315499 standard
1.29939 0.951048 standard
1.45316 1.0 standard
3.28013 0.00754413 standard
3.43409 0.331732 standard
3.63416 0.428389 standard
3.72608 0.0558841 standard
3.91681 0.0377761 standard
4.07045 0.0943221 standard
4.11712 0.079646 standard
4.27084 0.15896 standard
4.42703 0.146163 standard
4.58533 0.0605001 standard
4.6257 0.0682453 standard
4.7835 0.0222351 standard
1.3256 0.967621 standard
1.42917 1.0 standard
3.3813 0.00934212 standard
3.47441 0.367703 standard
3.60802 0.435661 standard
4.04856 0.033565 standard
4.1528 0.0965151 standard
4.18134 0.0804542 standard
4.28631 0.17186 standard
4.39123 0.162829 standard
4.49725 0.0673261 standard
4.52413 0.0780794 standard
4.62951 0.024873 standard
1.33881 0.978233 standard
1.41676 1.0 standard
3.42911 0.0109441 standard
3.49358 0.386031 standard
3.59386 0.438359 standard
4.11692 0.032864 standard
4.19552 0.097592 standard
4.21635 0.0810946 standard
4.29566 0.177801 standard
4.37458 0.172323 standard
4.4543 0.0714064 standard
4.47442 0.0841284 standard
4.55349 0.0265494 standard
1.34321 0.982116 standard
1.41259 1.0 standard
3.49981 0.392199 standard
3.58896 0.439068 standard
4.14003 0.03262 standard
4.21004 0.0976551 standard
4.2284 0.081305 standard
4.29904 0.179819 standard
4.36921 0.175315 standard
4.44018 0.072831 standard
4.45796 0.0861937 standard
4.52826 0.027111 standard
1.34674 0.983833 standard
1.40922 1.0 standard
3.50475 0.397088 standard
3.58497 0.439483 standard
4.15864 0.0325283 standard
4.22169 0.0980815 standard
4.23816 0.0815593 standard
4.30181 0.181604 standard
4.36498 0.177735 standard
4.42886 0.073853 standard
4.44493 0.087636 standard
4.50816 0.0275676 standard
1.36255 0.999785 standard
1.39387 1.00001 standard
3.52636 0.417819 standard
3.56648 0.439832 standard
4.24361 0.0322541 standard
4.2752 0.100719 standard
4.28334 0.0829741 standard
4.31526 0.191535 standard
4.34691 0.190154 standard
4.37892 0.0808061 standard
4.38693 0.0959681 standard
4.41862 0.0305598 standard
1.36781 0.999915 standard
1.3887 1.0 standard
3.53331 0.427931 standard
3.56008 0.437645 standard
4.27233 0.0321804 standard
4.29341 0.100252 standard
4.29881 0.0829969 standard
4.32012 0.193113 standard
4.34122 0.192297 standard
4.36254 0.0824441 standard
4.36787 0.0984143 standard
4.389 0.0311095 standard
1.37045 1.0 standard
1.38611 1.00001 standard
3.53678 0.432496 standard
3.55681 0.436218 standard
4.28674 0.032144 standard
4.30259 0.100347 standard
4.30655 0.0832776 standard
4.32259 0.193459 standard
4.33844 0.19338 standard
4.35441 0.0828506 standard
4.35844 0.098937 standard
4.37429 0.0313579 standard
1.37204 1.00001 standard
1.38455 0.998834 standard
3.53885 0.434401 standard
3.55483 0.435792 standard
4.29543 0.03212 standard
4.30807 0.099924 standard
4.31131 0.0829671 standard
4.32409 0.194281 standard
4.3368 0.193902 standard
4.34959 0.082831 standard
4.35279 0.099586 standard
4.36541 0.0315558 standard
1.37306 0.999363 standard
1.38354 1.00001 standard
3.54015 0.44041 standard
3.55354 0.44041 standard
4.30125 0.0321717 standard
4.3118 0.10103 standard
4.31449 0.0840559 standard
4.32513 0.195744 standard
4.33566 0.196261 standard
4.34636 0.0843233 standard
4.349 0.101237 standard
4.35959 0.0321507 standard
1.37383 1.00001 standard
1.38274 1.00001 standard
3.54115 0.439731 standard
3.55265 0.440216 standard
4.3054 0.032177 standard
4.31441 0.101118 standard
4.31669 0.0838111 standard
4.32586 0.196542 standard
4.33489 0.19591 standard
4.34404 0.0838634 standard
4.34633 0.101143 standard
4.35534 0.0321808 standard
1.37413 1.00001 standard
1.38245 1.00001 standard
3.54154 0.440252 standard
3.55225 0.440252 standard
4.30707 0.0321744 standard
4.31548 0.100829 standard
4.31767 0.0837011 standard
4.32616 0.195799 standard
4.33457 0.196189 standard
4.3432 0.0848934 standard
4.34525 0.10168 standard
4.35376 0.032109 standard
1.37442 0.99971 standard
1.38225 1.00001 standard
3.54184 0.440223 standard
3.55195 0.440223 standard
4.30851 0.0321565 standard
4.31642 0.101094 standard
4.31841 0.0840254 standard
4.32641 0.195524 standard
4.33433 0.19601 standard
4.34232 0.0840355 standard
4.34432 0.101169 standard
4.35223 0.0321575 standard
1.37482 1.00001 standard
1.38175 1.00001 standard
3.54243 0.440246 standard
3.55136 0.440247 standard
4.31086 0.0320952 standard
4.31797 0.101859 standard
4.31965 0.0851473 standard
4.32687 0.19626 standard
4.33387 0.195787 standard
4.34095 0.0836916 standard
4.34277 0.100825 standard
4.34978 0.0321729 standard
1.37502 1.00002 standard
1.38158 0.998223 standard
3.54263 0.440013 standard
3.55116 0.440149 standard
4.31189 0.0321077 standard
4.3186 0.101115 standard
4.32029 0.0843583 standard
4.32701 0.195415 standard
4.33369 0.196824 standard
4.3404 0.0832075 standard
4.34214 0.100603 standard
4.34875 0.0321917 standard
1.37519 0.998358 standard
1.38146 1.00001 standard
3.54293 0.440374 standard
3.55096 0.439749 standard
4.3128 0.0320951 standard
4.31921 0.101994 standard
4.32071 0.0853587 standard
4.32722 0.196354 standard
4.33352 0.195516 standard
4.33989 0.0836372 standard
4.34153 0.10054 standard
4.34784 0.0321727 standard
1.37541 1.00001 standard
1.38116 0.999703 standard
3.54323 0.440443 standard
3.55056 0.440443 standard
4.31446 0.0322138 standard
4.32017 0.100929 standard
4.32164 0.0833491 standard
4.32746 0.197618 standard
4.33322 0.194861 standard
4.33905 0.084887 standard
4.34047 0.101585 standard
4.34628 0.0321224 standard
1.37591 1.00001 standard
1.38074 0.996899 standard
3.54382 0.44042 standard
3.54997 0.440235 standard
4.31691 0.0322262 standard
4.32172 0.100271 standard
4.32301 0.0828333 standard
4.32788 0.19641 standard
4.33277 0.196433 standard
4.33776 0.085014 standard
4.33891 0.101899 standard
4.34382 0.0321221 standard
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