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

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Tyramine

Simulation outputs:

InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00628
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
pKa 9.74@25Cpdf_source
pKa 10.52@25Cpdf_source
Note 1 Oscar Li

Sample description:

Compound Type Concentration
Tyramine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 14 15 16 17 18
11 7.216 2.515 8.473 0 0 0 0 0
12 0 7.216 0 8.473 0 0 0 0
13 0 0 6.904 2.957 0 0 0 0
14 0 0 0 6.904 0 0 0 0
15 0 0 0 0 3.233 -12.421 8.269 8.632
16 0 0 0 0 0 3.233 6.225 5.966
17 0 0 0 0 0 0 2.926 -12.421
18 0 0 0 0 0 0 0 2.926

Spectra

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

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PPM Amplitude Peak Type
0.47392 standard
0.983944 standard
0.568717 standard
0.582546 standard
1.0 standard
0.440868 standard
0.113856 standard
0.801444 standard
0.888787 standard
0.129653 standard
0.130794 standard
0.888973 standard
0.801291 standard
0.112787 standard
0.0600072 standard
0.149945 standard
0.489956 standard
0.578857 standard
0.625262 standard
0.715403 standard
0.576143 standard
0.144311 standard
0.0591691 standard
0.259929 standard
0.151507 standard
0.999879 standard
1.0 standard
0.151466 standard
0.259898 standard
0.10421 standard
0.155765 standard
0.165017 standard
0.501203 standard
0.63518 standard
0.182482 standard
0.674511 standard
0.583876 standard
0.164157 standard
0.157366 standard
0.102088 standard
0.413764 standard
0.211893 standard
1.00001 standard
0.218093 standard
0.217697 standard
0.99997 standard
0.211884 standard
0.413759 standard
0.145961 standard
0.182769 standard
0.247175 standard
0.570261 standard
0.591458 standard
0.628202 standard
0.607376 standard
0.241071 standard
0.181678 standard
0.141914 standard
0.519405 standard
0.255454 standard
1.0 standard
0.188197 standard
0.188071 standard
0.999774 standard
0.255715 standard
0.519504 standard
0.165302 standard
0.197048 standard
0.299079 standard
0.594264 standard
0.574973 standard
0.619616 standard
0.624322 standard
0.286392 standard
0.194759 standard
0.160148 standard
0.559166 standard
0.272796 standard
1.00001 standard
0.180041 standard
0.180277 standard
0.999058 standard
0.272854 standard
0.559485 standard
0.183973 standard
0.211382 standard
0.615137 standard
0.571075 standard
0.617323 standard
0.643733 standard
0.207544 standard
0.177029 standard
0.593267 standard
0.286692 standard
1.0 standard
0.174334 standard
0.174617 standard
0.999625 standard
0.287026 standard
0.593141 standard
0.352628 standard
0.873848 standard
0.601585 standard
0.012171 standard
0.646328 standard
0.875717 standard
0.325059 standard
0.110208 standard
0.771938 standard
1.0 standard
0.154859 standard
0.1551 standard
0.999938 standard
0.772034 standard
0.109997 standard
0.44219 standard
0.996374 standard
0.614701 standard
0.0104154 standard
0.641301 standard
1.0001 standard
0.406369 standard
0.11673 standard
0.825039 standard
0.979832 standard
0.147662 standard
0.146625 standard
0.980833 standard
0.82447 standard
0.117366 standard
0.460185 standard
0.992429 standard
0.588853 standard
0.00931745 standard
0.604379 standard
1.00005 standard
0.429512 standard
0.114742 standard
0.809943 standard
0.922462 standard
0.136968 standard
0.135994 standard
0.922012 standard
0.807319 standard
0.11456 standard
0.473931 standard
0.98394 standard
0.568699 standard
0.582539 standard
1.0 standard
0.44086 standard
0.113823 standard
0.80145 standard
0.888768 standard
0.129613 standard
0.130754 standard
0.888955 standard
0.801381 standard
0.114321 standard
0.473326 standard
0.981001 standard
0.55704 standard
0.566579 standard
1.00007 standard
0.449132 standard
0.113513 standard
0.797204 standard
0.866268 standard
0.127922 standard
0.126122 standard
0.868109 standard
0.798781 standard
0.112382 standard
0.482909 standard
0.988715 standard
0.555564 standard
0.55812 standard
1.00009 standard
0.457986 standard
0.113281 standard
0.79899 standard
0.861518 standard
0.125236 standard
0.125782 standard
0.858469 standard
0.798893 standard
0.113251 standard
0.48868 standard
0.98443 standard
0.551918 standard
0.555475 standard
1.00008 standard
0.455299 standard
0.115032 standard
0.798999 standard
0.85708 standard
0.123802 standard
0.124739 standard
0.858375 standard
0.805424 standard
0.113184 standard
0.488626 standard
0.986669 standard
0.552779 standard
0.552507 standard
1.00086 standard
0.461917 standard
0.112908 standard
0.798238 standard
0.850259 standard
0.125729 standard
0.123305 standard
0.852631 standard
0.796 standard
0.11523 standard
0.49323 standard
0.977514 standard
0.546012 standard
0.546858 standard
1.00011 standard
0.46638 standard
0.113246 standard
0.797764 standard
0.85213 standard
0.122011 standard
0.122696 standard
0.848703 standard
0.797966 standard
0.115174 standard
0.489117 standard
0.994505 standard
0.545481 standard
0.546877 standard
1.00015 standard
0.476641 standard
0.113749 standard
0.801998 standard
0.845047 standard
0.124398 standard
0.124829 standard
0.851775 standard
0.808456 standard
0.113248 standard
0.500128 standard
0.981926 standard
0.535634 standard
0.00811355 standard
0.535446 standard
1.001 standard
0.475999 standard
0.112259 standard
0.816207 standard
0.823514 standard
0.122215 standard
0.12416 standard
0.82067 standard
0.813289 standard
0.115236 standard
0.503655 standard
0.980234 standard
0.537595 standard
0.00827008 standard
0.532796 standard
1.00128 standard
0.486264 standard
0.111875 standard
0.813954 standard
0.827362 standard
0.123881 standard
0.123884 standard
0.827368 standard
0.814133 standard
0.115304 standard
0.502172 standard
0.980962 standard
0.531007 standard
0.00814488 standard
0.526539 standard
1.00397 standard
0.491299 standard
0.115777 standard
0.805611 standard
0.824956 standard
0.122151 standard
0.118965 standard
0.816504 standard
0.813833 standard
0.115002 standard
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