Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

2-Hydroxybutanoic-acid

Simulation outputs:

InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00883
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
pKa 3.99StrongestAcidic(2-Hydroxybutyricacid@HMDB00008)
pKa -3.8StrongestBasic(2-Hydroxybutyricacid@HMDB00008)
Note 1 None

Sample description:

Compound Type Concentration
(R)-2-hydroxybutyric 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

8 9 10 11 12 13
8 0.886 -12.5 -12.5 7.336 7.336 0
9 0 0.886 -12.5 7.336 7.336 0
10 0 0 0.886 7.336 7.336 0
11 0 0 0 1.642 -14.188 6.642
12 0 0 0 0 1.726 4.383
13 0 0 0 0 0 3.985

Spectra

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

Help

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PPM Amplitude Peak Type
0.488603 standard
1.00009 standard
0.525176 standard
0.0164657 standard
0.0515623 standard
0.102216 standard
0.158555 standard
0.169935 standard
0.117668 standard
0.071891 standard
0.103165 standard
0.107212 standard
0.113442 standard
0.112225 standard
0.0813769 standard
0.0715734 standard
0.0518969 standard
0.042726 standard
0.0194829 standard
0.0143565 standard
0.177413 standard
0.207684 standard
0.208782 standard
0.177443 standard
0.296282 standard
1.0 standard
0.775371 standard
0.220922 standard
0.443424 standard
0.418023 standard
0.242969 standard
0.0612593 standard
0.0491351 standard
0.259765 standard
0.388088 standard
0.202689 standard
0.351745 standard
1.0 standard
0.676489 standard
0.0161801 standard
0.0186741 standard
0.172469 standard
0.324576 standard
0.152129 standard
0.383868 standard
0.244459 standard
0.0617132 standard
0.053265 standard
0.234043 standard
0.349254 standard
0.20698 standard
0.3779 standard
1.0 standard
0.617187 standard
0.0103981 standard
0.0155671 standard
0.115226 standard
0.275014 standard
0.357431 standard
0.22226 standard
0.0622001 standard
0.0554415 standard
0.00665713 standard
0.00617113 standard
0.211109 standard
0.304475 standard
0.197604 standard
0.387704 standard
1.0 standard
0.598593 standard
0.00983525 standard
0.0183603 standard
0.0932386 standard
0.0952052 standard
0.261104 standard
0.186906 standard
0.33983 standard
0.202828 standard
0.0616986 standard
0.05505 standard
0.00949712 standard
0.00685312 standard
0.00398312 standard
0.202302 standard
0.284938 standard
0.19308 standard
0.394189 standard
1.00001 standard
0.583801 standard
0.009538 standard
0.019466 standard
0.0844234 standard
0.0858157 standard
0.241005 standard
0.17 standard
0.310532 standard
0.165526 standard
0.181783 standard
0.0607072 standard
0.0538091 standard
0.0105771 standard
0.00727113 standard
0.00428213 standard
0.194169 standard
0.271696 standard
0.27069 standard
0.187619 standard
0.451563 standard
1.00004 standard
0.541164 standard
0.012187 standard
0.032565 standard
0.082382 standard
0.173743 standard
0.237027 standard
0.236732 standard
0.154323 standard
0.151165 standard
0.058607 standard
0.036699 standard
0.0229536 standard
0.012322 standard
0.00834312 standard
0.179298 standard
0.221402 standard
0.221451 standard
0.179377 standard
0.476628 standard
1.0 standard
0.532556 standard
0.0147617 standard
0.0446574 standard
0.0943117 standard
0.157449 standard
0.191303 standard
0.158051 standard
0.146146 standard
0.135666 standard
0.125391 standard
0.116368 standard
0.0784737 standard
0.0666447 standard
0.045431 standard
0.0352586 standard
0.016679 standard
0.011917 standard
0.177479 standard
0.211537 standard
0.211242 standard
0.177889 standard
0.489258 standard
1.00009 standard
0.525872 standard
0.0165024 standard
0.0514543 standard
0.101767 standard
0.158647 standard
0.170782 standard
0.118017 standard
0.0716813 standard
0.103016 standard
0.1075 standard
0.113859 standard
0.112904 standard
0.0818267 standard
0.0709806 standard
0.0519563 standard
0.042827 standard
0.0195238 standard
0.0143697 standard
0.177901 standard
0.207984 standard
0.208029 standard
0.177152 standard
0.499509 standard
1.00057 standard
0.519352 standard
0.0177566 standard
0.0552181 standard
0.107026 standard
0.158771 standard
0.16333 standard
0.106182 standard
0.037284 standard
0.0376134 standard
0.0426393 standard
0.0911756 standard
0.10092 standard
0.110035 standard
0.110344 standard
0.0839316 standard
0.0760044 standard
0.054635 standard
0.0486887 standard
0.0222929 standard
0.0167628 standard
0.177258 standard
0.205848 standard
0.205843 standard
0.176324 standard
0.503865 standard
1.0 standard
0.511246 standard
0.0176528 standard
0.058671 standard
0.110444 standard
0.156931 standard
0.158406 standard
0.102168 standard
0.030926 standard
0.0313803 standard
0.0398703 standard
0.0871126 standard
0.0955797 standard
0.107419 standard
0.10985 standard
0.0864644 standard
0.0791284 standard
0.0600303 standard
0.0520979 standard
0.0235837 standard
0.0179036 standard
0.176624 standard
0.205295 standard
0.20516 standard
0.176853 standard
0.505058 standard
1.0 standard
0.513015 standard
0.0184429 standard
0.0610243 standard
0.114173 standard
0.155941 standard
0.15742 standard
0.0995887 standard
0.0295309 standard
0.0300946 standard
0.0389081 standard
0.0843472 standard
0.0934785 standard
0.107098 standard
0.108039 standard
0.0878276 standard
0.081467 standard
0.0617913 standard
0.0537043 standard
0.0245605 standard
0.0187703 standard
0.177164 standard
0.20426 standard
0.20436 standard
0.177512 standard
0.506463 standard
1.0 standard
0.513236 standard
0.0187539 standard
0.0628358 standard
0.116864 standard
0.156715 standard
0.157027 standard
0.0992018 standard
0.0290422 standard
0.0296651 standard
0.0380929 standard
0.0835141 standard
0.0927176 standard
0.106315 standard
0.106951 standard
0.0893698 standard
0.0817598 standard
0.0631148 standard
0.0551108 standard
0.0250987 standard
0.019168 standard
0.177451 standard
0.20482 standard
0.204324 standard
0.177427 standard
0.508678 standard
1.0 standard
0.511422 standard
0.019003 standard
0.0646641 standard
0.117351 standard
0.15759 standard
0.153396 standard
0.0974603 standard
0.0286003 standard
0.0292606 standard
0.0374602 standard
0.0829395 standard
0.0909941 standard
0.10455 standard
0.105885 standard
0.0896967 standard
0.0836066 standard
0.0638693 standard
0.0556111 standard
0.0254264 standard
0.0194026 standard
0.175329 standard
0.204601 standard
0.20482 standard
0.177297 standard
0.510338 standard
1.00011 standard
0.511242 standard
0.0194881 standard
0.0658708 standard
0.118957 standard
0.15788 standard
0.152379 standard
0.095536 standard
0.0279863 standard
0.0286527 standard
0.0373926 standard
0.0826187 standard
0.0904962 standard
0.103199 standard
0.105896 standard
0.0911519 standard
0.0849416 standard
0.0652885 standard
0.0575597 standard
0.0261329 standard
0.0200006 standard
0.177397 standard
0.204835 standard
0.204834 standard
0.177365 standard
0.511025 standard
1.00012 standard
0.511657 standard
0.019676 standard
0.0670913 standard
0.120527 standard
0.158338 standard
0.150916 standard
0.0943203 standard
0.0277352 standard
0.0284208 standard
0.0367183 standard
0.0819156 standard
0.0900999 standard
0.103237 standard
0.105132 standard
0.0921787 standard
0.0846913 standard
0.0660504 standard
0.058356 standard
0.0262014 standard
0.0202499 standard
0.177276 standard
0.204194 standard
0.204405 standard
0.177724 standard
0.512455 standard
1.00125 standard
0.512681 standard
0.0199001 standard
0.0676468 standard
0.119194 standard
0.157579 standard
0.151746 standard
0.0932782 standard
0.0275221 standard
0.0283479 standard
0.0367907 standard
0.0815515 standard
0.0900397 standard
0.103889 standard
0.104904 standard
0.0913243 standard
0.0866094 standard
0.0673014 standard
0.0589158 standard
0.0266117 standard
0.0204666 standard
0.176311 standard
0.20312 standard
0.20406 standard
0.177841 standard
0.513965 standard
1.0027 standard
0.513622 standard
0.0203003 standard
0.0683306 standard
0.120828 standard
0.158366 standard
0.147567 standard
0.0939194 standard
0.0272332 standard
0.0280186 standard
0.0359973 standard
0.0803873 standard
0.0888545 standard
0.102086 standard
0.104242 standard
0.0924765 standard
0.0868108 standard
0.0676732 standard
0.0600394 standard
0.0272406 standard
0.02088 standard
0.178343 standard
0.204072 standard
0.204064 standard
0.178003 standard
0.509942 standard
1.0 standard
0.51059 standard
0.0206203 standard
0.0712435 standard
0.1232 standard
0.158805 standard
0.146455 standard
0.0901297 standard
0.0264902 standard
0.0272411 standard
0.0349375 standard
0.0785962 standard
0.0868838 standard
0.100691 standard
0.102188 standard
0.0930419 standard
0.0878537 standard
0.0694187 standard
0.0612554 standard
0.027698 standard
0.021264 standard
0.177243 standard
0.205509 standard
0.205506 standard
0.177243 standard
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