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 simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Ethanolamine

Simulation outputs:

InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01814
Temperature 298 K
pH 7.4
InChI InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
pKa 9.50
Note 1 5,7 assigned using qm

Sample description:

Compound Type Concentration
Ethanolamine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

5 6 7 8
5 3.129 -13.438 8.668 2.346
6 0 3.128 2.715 7.243
7 0 0 3.805 -19.075
8 0 0 0 3.814

Spectra

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

Help

To zoom into a region, draw a box around it.
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PPM Amplitude Peak Type
3.11837 0.83837 standard
3.12909 1.0001 standard
3.13929 0.870597 standard
3.76067 0.010775 standard
3.77036 0.012385 standard
3.7995 0.717891 standard
3.80892 0.786672 standard
3.811 0.790018 standard
3.8204 0.784773 standard
3.8341 0.0204993 standard
3.83814 0.0183026 standard
3.84886 0.0101139 standard
2.97809 0.505763 standard
2.99489 0.530797 standard
3.0937 0.994617 standard
3.11555 0.857078 standard
3.14545 0.695689 standard
3.23817 0.949652 standard
3.26164 0.994723 standard
3.67812 1.0 standard
3.69952 0.960813 standard
3.79053 0.68843 standard
3.82292 0.838643 standard
3.84618 0.989254 standard
3.94411 0.53426 standard
3.96033 0.510753 standard
3.036 0.614382 standard
3.11186 1.0 standard
3.14071 0.660263 standard
3.20148 0.90139 standard
3.29201 0.181305 standard
3.64715 0.18083 standard
3.73691 0.881654 standard
3.79674 0.648137 standard
3.82735 0.995436 standard
3.90282 0.61878 standard
3.05996 0.642771 standard
3.11967 0.927676 standard
3.18882 0.997792 standard
3.40979 0.0275803 standard
3.52937 0.0273962 standard
3.74994 1.0 standard
3.81958 0.923153 standard
3.87881 0.647492 standard
3.06792 0.679316 standard
3.12202 0.943852 standard
3.18297 0.994759 standard
3.45285 0.0198251 standard
3.4863 0.019671 standard
3.75574 1.00003 standard
3.81728 0.937778 standard
3.8708 0.682269 standard
3.07425 0.70899 standard
3.12361 0.96525 standard
3.17812 0.992999 standard
3.45163 0.0152826 standard
3.48753 0.0154315 standard
3.7606 1.00004 standard
3.81574 0.955964 standard
3.86452 0.714313 standard
3.1021 0.810805 standard
3.12804 1.0 standard
3.15441 0.940455 standard
3.29206 0.00680025 standard
3.6471 0.00700535 standard
3.7843 0.94195 standard
3.81122 0.965476 standard
3.83667 0.811531 standard
3.11118 0.827239 standard
3.1287 1.00003 standard
3.14608 0.906059 standard
3.79268 0.877605 standard
3.81068 0.905908 standard
3.82759 0.820519 standard
3.11564 0.845206 standard
3.129 1.00002 standard
3.14186 0.903119 standard
3.74867 0.00863057 standard
3.7969 0.820087 standard
3.80943 0.852584 standard
3.81082 0.862161 standard
3.82308 0.816517 standard
3.8449 0.0161226 standard
3.11837 0.83849 standard
3.12909 1.0001 standard
3.13929 0.870712 standard
3.76066 0.0107789 standard
3.77036 0.012387 standard
3.7995 0.7179 standard
3.80892 0.786638 standard
3.811 0.789989 standard
3.8204 0.784854 standard
3.83411 0.0205266 standard
3.83803 0.0184239 standard
3.84886 0.0101129 standard
3.12015 0.827504 standard
3.12924 1.00005 standard
3.13755 0.842243 standard
3.76859 0.0134576 standard
3.77668 0.0155136 standard
3.7866 0.0155299 standard
3.80081 0.602763 standard
3.80155 0.60468 standard
3.80863 0.773385 standard
3.81116 0.763658 standard
3.81861 0.722591 standard
3.83001 0.0215342 standard
3.83364 0.020211 standard
3.84274 0.014157 standard
3.85087 0.00845727 standard
3.12139 0.808713 standard
3.12932 1.0 standard
3.13636 0.807752 standard
3.77434 0.0149245 standard
3.78137 0.017647 standard
3.7897 0.0168272 standard
3.80163 0.506586 standard
3.80318 0.513866 standard
3.8086 0.736222 standard
3.81127 0.745342 standard
3.81735 0.650139 standard
3.82712 0.0223952 standard
3.83041 0.0221534 standard
3.8383 0.0172751 standard
3.84513 0.00992689 standard
3.12189 0.807558 standard
3.12934 1.00006 standard
3.13586 0.806161 standard
3.77652 0.0162904 standard
3.78317 0.0196115 standard
3.79097 0.0178779 standard
3.8021 0.493613 standard
3.80371 0.503209 standard
3.8085 0.733255 standard
3.81126 0.743739 standard
3.81657 0.582899 standard
3.81715 0.579586 standard
3.82596 0.0230318 standard
3.82923 0.0232785 standard
3.83652 0.019192 standard
3.84285 0.0110788 standard
3.12233 0.796809 standard
3.12932 1.0 standard
3.13542 0.795623 standard
3.7785 0.0175783 standard
3.78476 0.0216559 standard
3.79205 0.0191507 standard
3.80246 0.470872 standard
3.80424 0.483448 standard
3.80852 0.726681 standard
3.81123 0.75021 standard
3.81596 0.544777 standard
3.81689 0.538843 standard
3.82488 0.0236423 standard
3.82805 0.024466 standard
3.83494 0.0211501 standard
3.84087 0.0121886 standard
3.11508 0.0176543 standard
3.12308 0.769442 standard
3.12928 1.00126 standard
3.13472 0.764546 standard
3.78178 0.0198313 standard
3.78737 0.0249524 standard
3.79381 0.0207057 standard
3.79668 0.020523 standard
3.80302 0.428874 standard
3.80506 0.446935 standard
3.80848 0.71386 standard
3.81126 0.734264 standard
3.81508 0.491601 standard
3.81628 0.480851 standard
3.82312 0.0241549 standard
3.82628 0.0260987 standard
3.83235 0.0244271 standard
3.8376 0.0142684 standard
3.11573 0.018089 standard
3.12337 0.776029 standard
3.12929 1.00065 standard
3.13443 0.771041 standard
3.14239 0.0160981 standard
3.78316 0.0215403 standard
3.78847 0.0269313 standard
3.7946 0.0221275 standard
3.79746 0.0213952 standard
3.80331 0.423554 standard
3.80547 0.447341 standard
3.80847 0.712319 standard
3.81126 0.734173 standard
3.81465 0.481178 standard
3.81602 0.466152 standard
3.82233 0.02514 standard
3.82549 0.0277206 standard
3.83126 0.0273976 standard
3.83621 0.0157583 standard
3.1164 0.0182946 standard
3.12367 0.765729 standard
3.12925 1.00049 standard
3.13413 0.760302 standard
3.14174 0.0162544 standard
3.78445 0.0228123 standard
3.7894 0.0307067 standard
3.79529 0.0231299 standard
3.79814 0.0219101 standard
3.8035 0.409763 standard
3.80578 0.437808 standard
3.80846 0.730273 standard
3.81126 0.716848 standard
3.81433 0.462603 standard
3.81584 0.444411 standard
3.82175 0.0253292 standard
3.8248 0.0288063 standard
3.83026 0.0289814 standard
3.83492 0.0169735 standard
3.11744 0.0189558 standard
3.12417 0.767713 standard
3.12921 1.0002 standard
3.13368 0.765265 standard
3.1407 0.0169121 standard
3.78653 0.0260183 standard
3.79108 0.0349778 standard
3.79647 0.0259027 standard
3.79931 0.0235079 standard
3.8039 0.399055 standard
3.80629 0.440712 standard
3.8084 0.735252 standard
3.81127 0.73656 standard
3.81371 0.450811 standard
3.81547 0.422527 standard
3.82057 0.0267487 standard
3.82361 0.031752 standard
3.82856 0.0343969 standard
3.83284 0.0199084 standard
3.11909 0.0204786 standard
3.12192 0.0566237 standard
3.12486 0.766203 standard
3.12899 1.00078 standard
3.13294 0.757289 standard
3.13907 0.0182176 standard
3.78981 0.0325283 standard
3.79369 0.0457318 standard
3.79815 0.0314565 standard
3.8011 0.0263059 standard
3.80448 0.379597 standard
3.80725 0.487917 standard
3.80833 0.750212 standard
3.81133 0.74002 standard
3.81278 0.461914 standard
3.81489 0.395221 standard
3.81868 0.0297963 standard
3.82183 0.0376988 standard
3.82603 0.0473565 standard
3.82957 0.0261856 standard
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