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

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Iodo-L-tyrosine

Simulation outputs:

InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01213
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Note 1 None

Sample description:

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

Spin System Matrix

15 16 17 18 19 20
15 7.154 8.139 2.221 0 0 0
16 0 6.905 0 0 0 0
17 0 0 7.683 0 0 0
18 0 0 0 2.995 -14.693 7.728
19 0 0 0 0 3.146 5.026
20 0 0 0 0 0 3.903

Spectra

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

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PPM Amplitude Peak Type
2.97114 0.330048 standard
2.98661 0.34339 standard
3.00058 0.489211 standard
3.01593 0.481035 standard
3.12788 0.496719 standard
3.13791 0.503247 standard
3.15733 0.349722 standard
3.16726 0.340938 standard
3.89025 0.430801 standard
3.90042 0.508284 standard
3.90533 0.507965 standard
3.91561 0.430153 standard
6.89703 0.747388 standard
6.91327 0.845314 standard
7.14472 0.549645 standard
7.14838 0.559093 standard
7.16103 0.501533 standard
7.16454 0.491114 standard
7.6811 1.00003 standard
7.68473 1.00003 standard
2.5893 0.0265701 standard
2.78728 0.0431951 standard
2.95702 0.43061 standard
3.0143 0.481361 standard
3.14154 1.0 standard
3.37565 0.0526631 standard
3.51074 0.0329741 standard
3.76064 0.328238 standard
3.89536 0.300264 standard
3.93784 0.278098 standard
4.07505 0.169322 standard
6.76865 0.180123 standard
6.97112 0.748178 standard
7.06779 0.544835 standard
7.10471 0.530708 standard
7.31156 0.154024 standard
7.66568 0.595745 standard
2.73917 0.0595381 standard
2.86459 0.079563 standard
2.98381 0.568443 standard
3.0469 0.668819 standard
3.11151 1.0 standard
3.28847 0.0853731 standard
3.37724 0.0589313 standard
3.80418 0.418975 standard
3.89539 0.428537 standard
3.92283 0.411312 standard
4.0149 0.267804 standard
6.82069 0.342801 standard
6.95582 0.919535 standard
7.09038 0.620875 standard
7.11696 0.634101 standard
7.22636 0.236153 standard
7.25304 0.256242 standard
7.66967 0.822419 standard
7.69557 0.772174 standard
2.81122 0.09408 standard
2.90521 0.116043 standard
2.99462 0.609308 standard
3.08556 1.0 standard
3.12835 0.824178 standard
3.24648 0.118892 standard
3.31225 0.0940952 standard
3.82751 0.453623 standard
3.89535 0.485624 standard
3.91747 0.471053 standard
3.98573 0.324898 standard
6.84479 0.459342 standard
6.94624 0.974807 standard
7.10298 0.642751 standard
7.12404 0.66075 standard
7.20443 0.310203 standard
7.22575 0.325679 standard
7.67245 0.927994 standard
7.69329 0.883587 standard
2.83456 0.0916282 standard
2.91819 0.110382 standard
2.99755 0.509809 standard
3.07641 1.0 standard
3.1279 0.654716 standard
3.23289 0.111525 standard
3.29104 0.0927277 standard
3.83542 0.381927 standard
3.89539 0.413807 standard
3.9159 0.402397 standard
3.97617 0.284155 standard
6.85244 0.415523 standard
6.94261 0.813423 standard
7.10764 0.533471 standard
7.12667 0.548445 standard
7.19783 0.279898 standard
7.21695 0.290216 standard
7.67352 0.793219 standard
7.69225 0.760337 standard
2.85287 0.0954331 standard
2.92831 0.113186 standard
2.99966 0.466986 standard
3.07509 1.0 standard
3.12764 0.580248 standard
3.22229 0.113184 standard
3.27437 0.0976466 standard
3.84184 0.352641 standard
3.89563 0.385521 standard
3.91468 0.376048 standard
3.96857 0.270076 standard
6.85836 0.405532 standard
6.93954 0.744178 standard
7.1116 0.486117 standard
7.12892 0.500356 standard
7.1926 0.272265 standard
7.21012 0.279621 standard
7.67438 0.740221 standard
7.69143 0.712624 standard
2.93041 0.226077 standard
2.96863 0.252969 standard
3.00377 0.554437 standard
3.04201 0.607407 standard
3.10514 0.577996 standard
3.13041 0.620948 standard
3.17847 0.246729 standard
3.20387 0.240706 standard
3.87168 0.454101 standard
3.89775 0.511691 standard
3.90913 0.50463 standard
3.93513 0.396989 standard
6.88347 0.667046 standard
6.92412 0.907154 standard
7.13135 0.591091 standard
7.14025 0.603114 standard
7.17182 0.444425 standard
7.18078 0.444082 standard
7.67849 1.0 standard
7.68735 0.984518 standard
2.9537 0.276952 standard
2.97939 0.303566 standard
3.00267 0.517492 standard
3.02823 0.542067 standard
3.11721 0.531883 standard
3.13392 0.561305 standard
3.16607 0.30334 standard
3.18289 0.295863 standard
3.88195 0.448276 standard
3.89909 0.516317 standard
3.90702 0.507048 standard
3.92418 0.409456 standard
6.89114 0.712332 standard
6.91822 0.873018 standard
7.13856 0.567791 standard
7.14466 0.576304 standard
7.16562 0.477964 standard
7.17158 0.46738 standard
7.68001 1.00001 standard
7.68592 1.00001 standard
2.9648 0.305451 standard
2.98404 0.324972 standard
3.00147 0.495702 standard
3.02069 0.50793 standard
3.12373 0.513103 standard
3.13631 0.521195 standard
3.16051 0.33147 standard
3.173 0.320497 standard
3.88708 0.437314 standard
3.89999 0.508056 standard
3.90594 0.499883 standard
3.91886 0.420679 standard
6.89485 0.734345 standard
6.91515 0.856099 standard
7.14246 0.557626 standard
7.14699 0.566772 standard
7.16268 0.490523 standard
7.16723 0.479634 standard
7.68071 1.00004 standard
7.68522 1.00004 standard
2.97114 0.330099 standard
2.98661 0.343433 standard
3.00058 0.489228 standard
3.01594 0.481056 standard
3.12788 0.496731 standard
3.13791 0.503257 standard
3.15733 0.349764 standard
3.16726 0.340985 standard
3.89025 0.430824 standard
3.90042 0.508276 standard
3.90533 0.507956 standard
3.91561 0.430178 standard
6.89703 0.747476 standard
6.91327 0.845385 standard
7.14472 0.549625 standard
7.14838 0.55907 standard
7.16103 0.501529 standard
7.16454 0.491111 standard
7.6811 1.00003 standard
7.68473 1.00003 standard
2.9754 0.340432 standard
2.98819 0.353938 standard
2.99978 0.475227 standard
3.01266 0.46591 standard
3.13075 0.481848 standard
3.13911 0.487995 standard
3.15524 0.359708 standard
3.1636 0.351662 standard
3.89232 0.428104 standard
3.90088 0.505544 standard
3.90497 0.505902 standard
3.91343 0.428876 standard
6.89846 0.751567 standard
6.91198 0.833263 standard
7.14635 0.544444 standard
7.14932 0.553848 standard
7.15987 0.502684 standard
7.16284 0.492156 standard
7.68144 1.00014 standard
7.68439 1.00013 standard
2.97827 0.349952 standard
2.98928 0.363379 standard
2.99929 0.468213 standard
3.01029 0.458366 standard
3.13293 0.475017 standard
3.14 0.480915 standard
3.15384 0.369509 standard
3.16102 0.361931 standard
3.8938 0.429431 standard
3.90116 0.509062 standard
3.90459 0.509057 standard
3.91195 0.42943 standard
6.8995 0.760066 standard
6.91109 0.830098 standard
7.14748 0.540731 standard
7.15007 0.550582 standard
7.15902 0.506729 standard
7.16162 0.495881 standard
7.68168 1.0 standard
7.68425 1.0 standard
2.97946 0.353976 standard
2.98978 0.367856 standard
2.99899 0.46586 standard
3.00929 0.455418 standard
3.13372 0.471464 standard
3.1404 0.47733 standard
3.15335 0.374332 standard
3.15993 0.367041 standard
3.89439 0.430161 standard
3.90124 0.507827 standard
3.90451 0.507823 standard
3.91136 0.43016 standard
6.8999 0.763761 standard
6.91069 0.829257 standard
7.14795 0.539318 standard
7.15039 0.549423 standard
7.15871 0.508492 standard
7.16114 0.497444 standard
7.68176 1.00006 standard
7.68417 1.00006 standard
2.98045 0.356572 standard
2.99007 0.370113 standard
2.99879 0.46182 standard
3.0085 0.45136 standard
3.13451 0.468247 standard
3.1407 0.473994 standard
3.15285 0.376761 standard
3.15904 0.369623 standard
3.89488 0.429223 standard
3.90133 0.506011 standard
3.90443 0.506497 standard
3.91077 0.43025 standard
6.9002 0.76431 standard
6.9104 0.825669 standard
7.14834 0.537813 standard
7.1506 0.54761 standard
7.1585 0.509164 standard
7.16076 0.498516 standard
7.68184 1.00019 standard
7.68409 1.00019 standard
2.98214 0.362072 standard
2.99076 0.375793 standard
2.99849 0.457958 standard
3.00702 0.447136 standard
3.1357 0.462634 standard
3.1413 0.468406 standard
3.15206 0.382653 standard
3.15756 0.375714 standard
3.89577 0.429875 standard
3.90151 0.507848 standard
3.90424 0.508393 standard
3.90988 0.431032 standard
6.90079 0.768764 standard
6.9099 0.823439 standard
7.14899 0.535856 standard
7.15102 0.545989 standard
7.15797 0.511836 standard
7.16001 0.500869 standard
7.68191 1.00028 standard
7.68392 1.00028 standard
2.98283 0.360427 standard
2.99096 0.373907 standard
2.99829 0.450752 standard
3.00642 0.439903 standard
3.13629 0.456447 standard
3.1415 0.461994 standard
3.15176 0.380671 standard
3.15697 0.373975 standard
3.89617 0.426325 standard
3.9015 0.500353 standard
3.90415 0.500351 standard
3.90949 0.426325 standard
6.90109 0.762468 standard
6.9096 0.81368 standard
7.14927 0.526713 standard
7.15124 0.537127 standard
7.15776 0.505305 standard
7.15973 0.494129 standard
7.68201 1.00041 standard
7.68382 1.00041 standard
2.98343 0.36908 standard
2.99116 0.382549 standard
2.9982 0.45729 standard
3.00583 0.446403 standard
3.13679 0.463343 standard
3.1417 0.468937 standard
3.15146 0.390122 standard
3.15637 0.383424 standard
3.89646 0.433577 standard
3.9016 0.511878 standard
3.90405 0.511876 standard
3.90919 0.433577 standard
6.90128 0.777888 standard
6.90941 0.82747 standard
7.14958 0.542692 standard
7.15133 0.55242 standard
7.15767 0.521124 standard
7.15942 0.510723 standard
7.68197 1.0 standard
7.68386 1.0 standard
2.98452 0.366439 standard
2.99156 0.379878 standard
2.9979 0.446478 standard
3.00493 0.435307 standard
3.13758 0.451617 standard
3.1421 0.457117 standard
3.15096 0.386676 standard
3.15548 0.380184 standard
3.89705 0.426936 standard
3.90168 0.501412 standard
3.90397 0.501411 standard
3.9086 0.426936 standard
6.90168 0.767801 standard
6.90901 0.81214 standard
7.14993 0.522991 standard
7.15167 0.533572 standard
7.15735 0.514282 standard
7.15894 0.503953 standard
7.68218 1.00001 standard
7.68375 1.00001 standard
2.9862 0.372463 standard
2.99215 0.385954 standard
2.9975 0.442482 standard
3.00345 0.430921 standard
3.13886 0.447052 standard
3.1427 0.452573 standard
3.15016 0.392802 standard
3.154 0.386433 standard
3.89794 0.427781 standard
3.90187 0.503395 standard
3.90378 0.503395 standard
3.90771 0.427781 standard
6.90228 0.77259 standard
6.90851 0.810215 standard
7.15059 0.519254 standard
7.15209 0.530088 standard
7.15693 0.516409 standard
7.15828 0.506066 standard
7.68224 1.00032 standard
7.68359 1.00032 standard
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