Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

BMRB entry

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3-5-Diiodo-L-tyrosine

Simulation outputs:

InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01913
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
Note 1 None

Sample description:

Compound Type Concentration
3,5-Diiodo-L-tyrosine Solute SaturatedmM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

16 17 18 19 20
16 7.624 0 0 0 0
17 0 7.624 0 0 0
18 0 0 2.847 -14.942 8.471
19 0 0 0 3.078 4.79
20 0 0 0 0 3.843

Spectra

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

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PPM Amplitude Peak Type
2.82225 0.11273 standard
2.83922 0.116767 standard
2.85219 0.148164 standard
2.86915 0.145149 standard
3.05923 0.150573 standard
3.06879 0.152102 standard
3.08908 0.118773 standard
3.09863 0.116903 standard
3.82972 0.136208 standard
3.83935 0.147903 standard
3.84649 0.147899 standard
3.85611 0.136208 standard
7.62435 1.0 standard
2.44627 0.0227241 standard
2.6501 0.0302831 standard
2.81733 0.202539 standard
2.92963 0.249589 standard
3.02622 0.431113 standard
3.29789 0.0347401 standard
3.42534 0.0244521 standard
3.69463 0.18747 standard
3.82225 0.156272 standard
3.89415 0.13819 standard
4.0223 0.096632 standard
7.62435 1.0 standard
2.5957 0.036389 standard
2.73226 0.044549 standard
2.84386 0.196509 standard
2.9744 0.408673 standard
3.0475 0.278288 standard
3.21194 0.045054 standard
3.2959 0.0375653 standard
3.74008 0.169097 standard
3.82463 0.154364 standard
3.87486 0.143334 standard
3.95958 0.108111 standard
7.62435 1.0 standard
2.66632 0.048551 standard
2.76964 0.0576652 standard
2.85266 0.189255 standard
2.95681 0.279099 standard
2.98376 0.248948 standard
3.04756 0.242819 standard
3.17187 0.056107 standard
3.23398 0.051582 standard
3.76433 0.160388 standard
3.82692 0.152878 standard
3.86649 0.14479 standard
3.92915 0.11453 standard
7.62435 1.0 standard
2.68902 0.0538531 standard
2.78115 0.0633482 standard
2.85482 0.185915 standard
2.94685 0.242535 standard
2.99319 0.212587 standard
3.04831 0.232088 standard
3.15911 0.0611383 standard
3.21399 0.0577543 standard
3.77264 0.157562 standard
3.82793 0.152231 standard
3.86393 0.145059 standard
3.91927 0.116768 standard
7.62435 1.0 standard
2.70685 0.0586473 standard
2.79003 0.0684672 standard
2.8561 0.182815 standard
2.93904 0.226256 standard
3.00006 0.199924 standard
3.04922 0.22347 standard
3.14921 0.0657379 standard
3.19845 0.063288 standard
3.77937 0.155339 standard
3.82888 0.151814 standard
3.86171 0.145356 standard
3.91136 0.118573 standard
7.62435 1.0 standard
2.782 0.0874646 standard
2.82418 0.0976295 standard
2.85665 0.163002 standard
2.89879 0.176184 standard
3.0344 0.168859 standard
3.05843 0.181539 standard
3.10905 0.094148 standard
3.1331 0.0950891 standard
3.81044 0.145585 standard
3.83466 0.149539 standard
3.85225 0.146304 standard
3.87647 0.127185 standard
7.62435 1.0 standard
2.8049 0.0999066 standard
2.83308 0.109114 standard
2.85467 0.153984 standard
2.88283 0.160289 standard
3.04776 0.158318 standard
3.06361 0.166358 standard
3.09753 0.108562 standard
3.11349 0.107836 standard
3.82112 0.142641 standard
3.83709 0.150858 standard
3.84903 0.146831 standard
3.86511 0.13018 standard
7.62435 1.0 standard
2.8159 0.106513 standard
2.83704 0.11277 standard
2.85318 0.148943 standard
2.8744 0.152059 standard
3.05488 0.154436 standard
3.06679 0.156311 standard
3.09216 0.11484 standard
3.10408 0.11253 standard
3.82646 0.138826 standard
3.83846 0.14751 standard
3.84747 0.144567 standard
3.85948 0.133433 standard
7.62435 1.0 standard
2.82235 0.112768 standard
2.83922 0.116798 standard
2.85219 0.148193 standard
2.86905 0.145182 standard
3.05923 0.150562 standard
3.06879 0.152091 standard
3.08908 0.118772 standard
3.09863 0.116904 standard
3.82972 0.136201 standard
3.83935 0.147889 standard
3.84649 0.147886 standard
3.85611 0.136201 standard
7.62435 1.0 standard
2.82651 0.11535 standard
2.8406 0.119427 standard
2.8514 0.145649 standard
2.86548 0.142423 standard
3.0622 0.147797 standard
3.07018 0.149237 standard
3.08709 0.121411 standard
3.09507 0.119688 standard
3.8319 0.136333 standard
3.83983 0.14755 standard
3.8459 0.147409 standard
3.85394 0.136118 standard
7.62435 1.0 standard
2.82949 0.117213 standard
2.84159 0.121343 standard
2.8508 0.143842 standard
2.8629 0.140448 standard
3.06438 0.145923 standard
3.07118 0.147283 standard
3.0858 0.123375 standard
3.09259 0.121778 standard
3.83348 0.136272 standard
3.84032 0.147983 standard
3.84541 0.147823 standard
3.85236 0.136025 standard
7.62435 1.0 standard
2.83068 0.117957 standard
2.84199 0.122068 standard
2.8506 0.143081 standard
2.86191 0.139653 standard
3.06527 0.144993 standard
3.07167 0.146365 standard
3.0852 0.124067 standard
3.09161 0.122469 standard
3.83407 0.136318 standard
3.84042 0.147386 standard
3.84532 0.147385 standard
3.85166 0.136318 standard
7.62435 1.0 standard
2.83167 0.118607 standard
2.84228 0.122679 standard
2.85041 0.142436 standard
2.86092 0.139015 standard
3.06606 0.144548 standard
3.07197 0.145882 standard
3.08471 0.124721 standard
3.09071 0.12316 standard
3.83456 0.136072 standard
3.84062 0.147621 standard
3.84512 0.147804 standard
3.85107 0.136357 standard
7.62435 1.0 standard
2.83345 0.119778 standard
2.84278 0.123813 standard
2.85001 0.141311 standard
2.85943 0.137818 standard
3.06735 0.143199 standard
3.07267 0.144543 standard
3.08391 0.125937 standard
3.08923 0.124405 standard
3.83555 0.136468 standard
3.84081 0.147838 standard
3.84483 0.147626 standard
3.85018 0.136142 standard
7.62435 1.0 standard
2.83415 0.120198 standard
2.84308 0.12439 standard
2.84981 0.140989 standard
2.85874 0.137347 standard
3.06795 0.143072 standard
3.07287 0.144367 standard
3.08361 0.126428 standard
3.08863 0.124937 standard
3.83585 0.136174 standard
3.84091 0.147524 standard
3.84473 0.147524 standard
3.84979 0.136174 standard
7.62435 1.0 standard
2.83474 0.12058 standard
2.84327 0.124727 standard
2.84971 0.140553 standard
2.85814 0.136945 standard
3.06844 0.142467 standard
3.07317 0.143775 standard
3.08331 0.126732 standard
3.08814 0.125232 standard
3.83625 0.136338 standard
3.84101 0.147657 standard
3.84463 0.147427 standard
3.84949 0.135984 standard
7.62435 1.0 standard
2.83583 0.12132 standard
2.84357 0.125464 standard
2.84941 0.139811 standard
2.85715 0.136138 standard
3.06923 0.14157 standard
3.07356 0.142871 standard
3.08282 0.127625 standard
3.08715 0.126172 standard
3.83684 0.136185 standard
3.8412 0.147374 standard
3.84453 0.147638 standard
3.8488 0.136588 standard
7.62435 1.0 standard
2.83762 0.122532 standard
2.84407 0.126632 standard
2.84902 0.13872 standard
2.85556 0.134989 standard
3.07062 0.140505 standard
3.07426 0.141809 standard
3.08202 0.128553 standard
3.08576 0.127088 standard
3.83773 0.136262 standard
3.8414 0.147219 standard
3.84424 0.147218 standard
3.84791 0.136262 standard
7.62435 1.0 standard
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