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)

L-tyrosine

Simulation outputs:

InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01231
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
pKa 2.20
pKa 9.11
pKa 10.1
Note 1 None

Sample description:

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

Spin System Matrix

14 16 17 15 18 19 20
14 6.996 7.504 0 2.0 0 0 0
16 0 6.594 0 0 0 0 0
17 0 0 6.593 7.866 0 0 0
15 0 0 0 6.993 0 0 0
18 0 0 0 0 2.69 -13.941 7.153
19 0 0 0 0 0 2.854 5.159
20 0 0 0 0 0 0 3.419

Spectra

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

Help

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PPM Amplitude Peak Type
2.66801 0.24551 standard
2.68229 0.2516 standard
2.69588 0.341757 standard
2.71015 0.342365 standard
2.83614 0.348006 standard
2.84643 0.351341 standard
2.86401 0.253789 standard
2.8743 0.249379 standard
3.40707 0.304387 standard
3.41756 0.365302 standard
3.42112 0.361615 standard
3.43162 0.304297 standard
6.58591 0.895117 standard
6.60112 1.00004 standard
6.98686 0.879097 standard
7.00209 0.849334 standard
2.30781 0.0252401 standard
2.48853 0.0393591 standard
2.65304 0.360197 standard
2.7227 0.417908 standard
2.83844 0.9449 standard
3.06599 0.0425301 standard
3.28548 0.352889 standard
3.4119 0.271244 standard
3.46157 0.241972 standard
3.58867 0.150138 standard
6.47925 0.410414 standard
6.66767 0.999389 standard
6.92037 1.0 standard
7.10967 0.415843 standard
2.45079 0.04834 standard
2.56941 0.064538 standard
2.68204 0.401127 standard
2.75357 0.48313 standard
2.80042 0.66273 standard
2.83704 0.617985 standard
2.98324 0.0600641 standard
3.06929 0.0581061 standard
3.32545 0.344303 standard
3.41267 0.312704 standard
3.4414 0.297458 standard
3.52897 0.194062 standard
6.52224 0.553246 standard
6.64662 1.0 standard
6.94132 0.998387 standard
7.06631 0.555039 standard
2.51884 0.072815 standard
2.60759 0.090712 standard
2.69262 0.41168 standard
2.77737 0.813011 standard
2.83518 0.543403 standard
2.94419 0.0828069 standard
3.00906 0.0831801 standard
3.34715 0.339107 standard
3.41322 0.333836 standard
3.43406 0.324268 standard
3.50029 0.220967 standard
6.54197 0.636464 standard
6.6349 1.0 standard
6.95307 0.994571 standard
7.0463 0.640151 standard
2.54073 0.0844522 standard
2.61961 0.103067 standard
2.69526 0.412566 standard
2.77545 0.901004 standard
2.83489 0.524688 standard
2.93176 0.0940782 standard
2.98944 0.0957024 standard
3.35468 0.33764 standard
3.41349 0.340427 standard
3.43196 0.332549 standard
3.4909 0.230309 standard
6.5482 0.666792 standard
6.63078 1.0 standard
6.95715 0.988385 standard
7.03996 0.673215 standard
2.55798 0.0957928 standard
2.62898 0.11506 standard
2.69712 0.412745 standard
2.76953 0.64579 standard
2.77968 0.599402 standard
2.83483 0.511362 standard
2.92207 0.105061 standard
2.97399 0.107857 standard
3.36082 0.336863 standard
3.41378 0.346152 standard
3.43043 0.339421 standard
3.48337 0.238642 standard
6.55316 0.691636 standard
6.62747 1.00001 standard
6.96048 0.991449 standard
7.0351 0.697853 standard
2.63014 0.173964 standard
2.66575 0.194579 standard
2.69975 0.388615 standard
2.73544 0.428592 standard
2.81316 0.396116 standard
2.83897 0.433936 standard
2.88276 0.182614 standard
2.90859 0.189633 standard
3.38924 0.330394 standard
3.4156 0.366984 standard
3.42425 0.364272 standard
3.45062 0.277406 standard
6.5742 0.820102 standard
6.61139 1.00002 standard
6.97653 0.974999 standard
7.01387 0.817844 standard
2.65175 0.211486 standard
2.67556 0.229143 standard
2.69826 0.367761 standard
2.72205 0.387856 standard
2.82534 0.372178 standard
2.84255 0.395856 standard
2.87185 0.220191 standard
2.88896 0.22556 standard
3.39905 0.323624 standard
3.41661 0.370533 standard
3.42246 0.368934 standard
3.44003 0.290564 standard
6.58077 0.861411 standard
6.60578 1.00002 standard
6.98225 0.955488 standard
7.00722 0.854032 standard
2.66206 0.230156 standard
2.67992 0.24529 standard
2.69687 0.352149 standard
2.71471 0.364191 standard
2.83198 0.35613 standard
2.84484 0.37235 standard
2.86679 0.239899 standard
2.87965 0.242845 standard
3.404 0.318231 standard
3.41711 0.36851 standard
3.42157 0.367344 standard
3.43479 0.294667 standard
6.58398 0.880396 standard
6.60288 1.00021 standard
6.9851 0.918156 standard
7.00396 0.860771 standard
2.66801 0.246242 standard
2.68229 0.252345 standard
2.69588 0.342741 standard
2.71015 0.343351 standard
2.83614 0.349005 standard
2.84643 0.352348 standard
2.86401 0.25454 standard
2.8743 0.25012 standard
3.40707 0.305271 standard
3.41756 0.366332 standard
3.42112 0.362635 standard
3.43162 0.30518 standard
6.58591 0.89772 standard
6.60111 1.00014 standard
6.98686 0.881565 standard
7.00209 0.851737 standard
2.67188 0.251703 standard
2.68378 0.257891 standard
2.69508 0.336798 standard
2.70698 0.332282 standard
2.83892 0.337754 standard
2.84752 0.340923 standard
2.86222 0.260028 standard
2.87073 0.256009 standard
3.40905 0.302463 standard
3.41783 0.365086 standard
3.42075 0.365078 standard
3.42954 0.302463 standard
6.58718 0.904344 standard
6.59991 1.00032 standard
6.98804 0.831675 standard
7.00083 0.832536 standard
2.67466 0.25446 standard
2.68487 0.260688 standard
2.69449 0.327736 standard
2.7047 0.322944 standard
2.841 0.328269 standard
2.84842 0.331378 standard
2.86093 0.262719 standard
2.86825 0.258889 standard
3.41053 0.299309 standard
3.41799 0.358607 standard
3.42059 0.358602 standard
3.42805 0.299309 standard
6.58805 0.890455 standard
6.59905 1.00001 standard
6.98888 0.767624 standard
6.99999 0.786916 standard
2.67575 0.257557 standard
2.68527 0.263726 standard
2.69429 0.326342 standard
2.70381 0.321496 standard
2.84189 0.327184 standard
2.84871 0.330237 standard
2.86043 0.265846 standard
2.86726 0.262098 standard
3.41103 0.299788 standard
3.41809 0.359666 standard
3.4205 0.359827 standard
3.42746 0.300211 standard
6.58845 0.889493 standard
6.59871 1.00068 standard
6.98921 0.746888 standard
6.99962 0.775169 standard
2.67664 0.260634 standard
2.68556 0.266717 standard
2.69409 0.325739 standard
2.70301 0.32088 standard
2.84258 0.326479 standard
2.84901 0.329509 standard
2.86004 0.268853 standard
2.86647 0.265173 standard
3.41152 0.300968 standard
3.41818 0.362453 standard
3.4204 0.362621 standard
3.42696 0.301418 standard
6.58879 0.9072 standard
6.59841 1.00083 standard
6.98947 0.72593 standard
6.9993 0.753371 standard
2.67823 0.265217 standard
2.68616 0.271397 standard
2.69369 0.324147 standard
2.70163 0.319073 standard
2.84377 0.324591 standard
2.84951 0.327604 standard
2.85934 0.273708 standard
2.86498 0.270162 standard
3.41241 0.302822 standard
3.41827 0.365534 standard
3.42022 0.365531 standard
3.42607 0.302822 standard
6.58926 0.899694 standard
6.59785 1.00015 standard
6.98986 0.664322 standard
6.9988 0.71024 standard
2.67882 0.269707 standard
2.68636 0.275955 standard
2.6935 0.326527 standard
2.70103 0.32134 standard
2.84437 0.32696 standard
2.84981 0.330055 standard
2.85904 0.278434 standard
2.86438 0.274823 standard
3.41281 0.306753 standard
3.41825 0.364412 standard
3.42024 0.36441 standard
3.42568 0.306753 standard
6.58953 0.913689 standard
6.59765 1.00019 standard
6.99002 0.644179 standard
6.99859 0.706351 standard
2.67942 0.271094 standard
2.68665 0.277449 standard
2.6934 0.325663 standard
2.70054 0.320374 standard
2.84486 0.326076 standard
2.85001 0.329175 standard
2.85875 0.279741 standard
2.86389 0.276103 standard
3.41311 0.306746 standard
3.41835 0.36913 standard
3.42013 0.369128 standard
3.42538 0.306745 standard
6.58971 0.915062 standard
6.59745 1.00035 standard
6.99014 0.609271 standard
6.99849 0.677106 standard
2.68051 0.274523 standard
2.68695 0.280786 standard
2.6931 0.324514 standard
2.69964 0.319124 standard
2.84566 0.325071 standard
2.8503 0.328085 standard
2.85835 0.282944 standard
2.863 0.279453 standard
3.4136 0.307386 standard
3.41845 0.371302 standard
3.42004 0.37154 standard
3.42479 0.308023 standard
6.59001 0.90035 standard
6.59714 1.00088 standard
6.99025 0.565645 standard
6.99151 0.528728 standard
6.99301 0.453768 standard
6.99827 0.624904 standard
2.68199 0.29021 standard
2.68755 0.296877 standard
2.6927 0.334978 standard
2.69825 0.329129 standard
2.84694 0.335214 standard
2.8509 0.338411 standard
2.85765 0.299211 standard
2.86161 0.295592 standard
3.41449 0.32116 standard
3.41852 0.38211 standard
3.41996 0.382109 standard
3.42399 0.32116 standard
6.59064 0.896804 standard
6.59343 0.268316 standard
6.59663 1.00176 standard
6.99062 0.543269 standard
6.99228 0.49611 standard
6.99352 0.490483 standard
6.99543 0.493587 standard
6.99674 0.530651 standard
6.99797 0.577587 standard
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