Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

2-Amino-3-(3H-imidazol-4-yl)propanoic acid

Simulation outputs:

InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01601
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1
Note 1 Oscar Li

Sample description:

Compound Type Concentration
2-amino-3-(3H-imidazol-4-yl)propanoic acid solute 100mM
D2O solvent 100.0%
DSS reference 0.01mg/mL
sodium phosphate buffer 50mM
sodium azide cytocide 500uM
Show/Hide Spin System Matrix

Spin System Matrix

12 13 14 15 16
12 3.132 -15.625 0 0 7.89
13 0 3.231 0 0 4.848
14 0 0 7.821 1.372 0
15 0 0 0 7.066 0
16 0 0 0 0 3.978

Spectra

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

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PPM Amplitude Peak Type
0.305362 standard
0.302103 standard
0.548546 standard
0.563284 standard
0.56227 standard
0.569314 standard
0.309746 standard
0.301965 standard
0.43756 standard
0.454561 standard
0.444967 standard
0.437466 standard
1.00011 standard
1.00011 standard
1.00011 standard
1.00011 standard
0.0104761 standard
0.366312 standard
0.39579 standard
1.00001 standard
0.021287 standard
0.311317 standard
0.238873 standard
0.210601 standard
0.147534 standard
0.486766 standard
0.51818 standard
0.518166 standard
0.48675 standard
0.0211465 standard
0.0183484 standard
0.429402 standard
0.451916 standard
1.0 standard
0.029302 standard
0.0125361 standard
0.316731 standard
0.272903 standard
0.254708 standard
0.190699 standard
0.559096 standard
0.579166 standard
0.579778 standard
0.559744 standard
0.0481753 standard
0.042291 standard
0.641543 standard
0.673282 standard
1.00002 standard
0.984934 standard
0.0602478 standard
0.0335292 standard
0.452823 standard
0.412925 standard
0.392114 standard
0.30879 standard
0.855951 standard
0.869551 standard
0.870824 standard
0.857259 standard
0.0634192 standard
0.0564012 standard
0.70997 standard
0.747438 standard
1.00002 standard
0.978606 standard
0.0768084 standard
0.0468251 standard
0.496034 standard
0.460256 standard
0.439023 standard
0.352762 standard
0.956928 standard
0.97045 standard
0.970445 standard
0.956922 standard
0.0758492 standard
0.0684113 standard
0.728324 standard
0.772203 standard
0.974115 standard
0.946832 standard
0.089626 standard
0.0587571 standard
0.505991 standard
0.475386 standard
0.454845 standard
0.372165 standard
0.998166 standard
0.99817 standard
1.00002 standard
1.00002 standard
0.167873 standard
0.166582 standard
0.656836 standard
0.761686 standard
0.69168 standard
0.740261 standard
0.180618 standard
0.159983 standard
0.470239 standard
0.466595 standard
0.452131 standard
0.403062 standard
1.00003 standard
1.00002 standard
1.00002 standard
1.00002 standard
0.230427 standard
0.234995 standard
0.605152 standard
0.656692 standard
0.615304 standard
0.657142 standard
0.242164 standard
0.230447 standard
0.458955 standard
0.462882 standard
0.451213 standard
0.414006 standard
1.00037 standard
1.00037 standard
1.00036 standard
1.00036 standard
0.268888 standard
0.270566 standard
0.56818 standard
0.600666 standard
0.583504 standard
0.604992 standard
0.280662 standard
0.268453 standard
0.444354 standard
0.452316 standard
0.449131 standard
0.424478 standard
1.00006 standard
1.00006 standard
1.00006 standard
1.00006 standard
0.305421 standard
0.302163 standard
0.548556 standard
0.563289 standard
0.562275 standard
0.569315 standard
0.309803 standard
0.302026 standard
0.43759 standard
0.454582 standard
0.44499 standard
0.437496 standard
1.00011 standard
1.00011 standard
1.00011 standard
1.00011 standard
0.323417 standard
0.321881 standard
0.537674 standard
0.540541 standard
0.541169 standard
0.546506 standard
0.327924 standard
0.322014 standard
0.436293 standard
0.453019 standard
0.453 standard
0.436293 standard
1.00046 standard
1.00046 standard
1.00046 standard
1.00046 standard
0.339112 standard
0.338579 standard
0.526017 standard
0.527665 standard
0.529132 standard
0.533424 standard
0.343656 standard
0.338873 standard
0.438167 standard
0.454913 standard
0.455044 standard
0.438402 standard
1.00137 standard
1.00137 standard
1.00137 standard
1.00137 standard
0.341641 standard
0.341473 standard
0.515362 standard
0.516559 standard
0.51866 standard
0.522489 standard
0.346379 standard
0.342113 standard
0.434131 standard
0.450791 standard
0.450782 standard
0.434131 standard
1.00138 standard
1.00138 standard
1.00138 standard
1.00138 standard
0.353031 standard
0.353201 standard
0.519547 standard
0.520352 standard
0.522814 standard
0.526373 standard
0.357854 standard
0.353879 standard
0.442241 standard
0.458736 standard
0.458728 standard
0.442242 standard
1.00315 standard
1.00315 standard
1.00315 standard
1.00315 standard
0.361746 standard
0.362419 standard
0.510852 standard
0.511044 standard
0.513734 standard
0.516775 standard
0.366664 standard
0.363273 standard
0.442301 standard
0.458574 standard
0.458568 standard
0.442301 standard
1.00318 standard
1.00318 standard
1.00318 standard
1.00318 standard
0.358416 standard
0.359222 standard
0.497356 standard
0.49734 standard
0.50047 standard
0.503234 standard
0.36328 standard
0.360181 standard
0.433498 standard
0.449742 standard
0.449934 standard
0.43382 standard
1.00354 standard
1.00354 standard
1.00354 standard
1.00354 standard
0.366402 standard
0.36744 standard
0.500453 standard
0.500174 standard
0.503414 standard
0.506065 standard
0.37127 standard
0.368287 standard
0.439293 standard
0.456129 standard
0.456125 standard
0.439293 standard
1.00365 standard
1.00365 standard
1.00365 standard
1.00365 standard
0.366854 standard
0.368138 standard
0.487631 standard
0.487039 standard
0.490591 standard
0.492899 standard
0.371561 standard
0.368943 standard
0.432769 standard
0.448577 standard
0.448802 standard
0.433139 standard
1.00482 standard
1.00482 standard
1.00482 standard
1.00482 standard
0.374275 standard
0.375911 standard
0.476909 standard
0.475856 standard
0.479409 standard
0.481358 standard
0.379081 standard
0.376883 standard
0.431178 standard
0.447833 standard
0.447831 standard
0.431178 standard
1.00526 standard
1.00526 standard
1.00526 standard
1.00526 standard
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