Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

Adenosine

Simulation outputs:

InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00741
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
pKa 3.6
pKa 12.4
Note 1 None

Sample description:

Compound Type Concentration
adenosine 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

22 23 27 26 25 24 20 21
22 8.192 0 0 0 0 0 0 0
23 0 8.31 0 0 0 0 0 0
27 0 0 6.048 6.166 0 0 0 0
26 0 0 0 4.784 5.212 0 0 0
25 0 0 0 0 4.426 3.353 0 0
24 0 0 0 0 0 4.293 3.596 2.577
20 0 0 0 0 0 0 3.836 -12.777
21 0 0 0 0 0 0 0 3.914

Spectra

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

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PPM Amplitude Peak Type
3.81798 0.179994 standard
3.82511 0.179714 standard
3.84347 0.341177 standard
3.8506 0.342189 standard
3.90032 0.350663 standard
3.90543 0.352553 standard
3.92581 0.185742 standard
3.93102 0.183346 standard
4.2835 0.141355 standard
4.29026 0.31768 standard
4.29569 0.321475 standard
4.30245 0.154568 standard
4.41757 0.270984 standard
4.42433 0.276795 standard
4.42793 0.311148 standard
4.4347 0.261271 standard
4.77284 0.265299 standard
4.78363 0.348261 standard
4.78484 0.355554 standard
4.79555 0.251059 standard
6.04193 0.506015 standard
6.05423 0.506016 standard
8.19199 1.0 standard
8.31002 1.0 standard
-0.951155 1.125e-06 standard
3.50697 0.0102481 standard
3.59059 0.0131041 standard
3.84178 0.601675 standard
3.9068 1.0 standard
4.17546 0.147153 standard
4.25413 0.316848 standard
4.32638 0.551426 standard
4.40461 0.216585 standard
4.44832 0.457773 standard
4.52692 0.234452 standard
4.65375 0.246067 standard
4.80219 0.308249 standard
4.92772 0.165385 standard
5.97827 0.530523 standard
6.12723 0.42031 standard
8.19204 0.994858 standard
8.30997 0.994847 standard
3.62719 0.0187393 standard
3.6806 0.021467 standard
3.84048 0.544603 standard
3.85919 0.585597 standard
3.89631 0.98424 standard
4.07129 0.029129 standard
4.11503 0.024816 standard
4.21372 0.139529 standard
4.26711 0.325993 standard
4.31641 0.353004 standard
4.35964 0.457679 standard
4.44132 0.411735 standard
4.4957 0.239738 standard
4.60536 0.0162541 standard
4.69532 0.273274 standard
4.79537 0.345025 standard
4.87941 0.203862 standard
5.99953 0.534388 standard
6.10076 0.458076 standard
8.192 1.0 standard
8.31001 0.999996 standard
3.685 0.0295493 standard
3.72614 0.031867 standard
3.84451 0.504287 standard
3.86747 0.596927 standard
3.8867 0.754932 standard
3.89763 0.70406 standard
4.02602 0.0364959 standard
4.05923 0.0306304 standard
4.23331 0.138806 standard
4.27381 0.332843 standard
4.31022 0.338205 standard
4.34909 0.207455 standard
4.37444 0.327262 standard
4.41718 0.178841 standard
4.43758 0.386066 standard
4.47889 0.243725 standard
4.71616 0.28188 standard
4.79163 0.35936 standard
4.85574 0.22477 standard
6.01104 0.530128 standard
6.08745 0.472008 standard
8.19199 1.0 standard
8.31002 0.999997 standard
3.704 0.035163 standard
3.74096 0.0372448 standard
3.84584 0.489428 standard
3.87083 0.626601 standard
3.88279 0.721424 standard
3.89818 0.631947 standard
4.01126 0.0415853 standard
4.04081 0.0357684 standard
4.2399 0.13862 standard
4.27605 0.333823 standard
4.30828 0.33769 standard
4.34314 0.185208 standard
4.3799 0.310734 standard
4.41764 0.189502 standard
4.43634 0.379234 standard
4.47317 0.245606 standard
4.72327 0.280024 standard
4.79044 0.361195 standard
4.84786 0.229744 standard
6.01498 0.528443 standard
6.083 0.476488 standard
8.19199 1.0 standard
8.31002 0.999998 standard
3.71908 0.040894 standard
3.75266 0.0430427 standard
3.84671 0.477252 standard
3.87918 0.756314 standard
3.8982 0.589238 standard
3.99961 0.0470809 standard
4.02627 0.041729 standard
4.2452 0.13902 standard
4.27785 0.33432 standard
4.30671 0.337062 standard
4.33848 0.176643 standard
4.38428 0.303096 standard
4.41818 0.200005 standard
4.43531 0.370822 standard
4.46858 0.247297 standard
4.72909 0.278832 standard
4.78953 0.362245 standard
4.84151 0.232952 standard
6.01816 0.526713 standard
6.07946 0.479686 standard
8.19199 1.0 standard
8.31002 0.999998 standard
3.78403 0.0954263 standard
3.80147 0.0992362 standard
3.84791 0.411469 standard
3.86538 0.45642 standard
3.88647 0.433156 standard
3.8996 0.456663 standard
3.95033 0.103293 standard
3.96347 0.0994316 standard
4.26914 0.142108 standard
4.28577 0.330922 standard
4.2998 0.328465 standard
4.31637 0.157031 standard
4.40486 0.280563 standard
4.42173 0.248674 standard
4.43069 0.335038 standard
4.44747 0.255471 standard
4.75606 0.270129 standard
4.78327 0.333917 standard
4.78632 0.359277 standard
4.81275 0.245921 standard
6.03286 0.516623 standard
6.06364 0.494132 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.80361 0.134177 standard
3.81538 0.135719 standard
3.84621 0.375103 standard
3.85803 0.397862 standard
3.89339 0.387689 standard
3.90205 0.406386 standard
3.93599 0.142669 standard
3.94464 0.140762 standard
4.27714 0.143528 standard
4.28827 0.326048 standard
4.29752 0.321617 standard
4.30867 0.153215 standard
4.41191 0.275393 standard
4.42313 0.264524 standard
4.42915 0.320935 standard
4.44034 0.258581 standard
4.76532 0.26974 standard
4.78327 0.34136 standard
4.78544 0.353792 standard
4.80318 0.246586 standard
6.03786 0.505886 standard
6.05839 0.505869 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.81273 0.162904 standard
3.82163 0.162013 standard
3.84466 0.351861 standard
3.85357 0.363057 standard
3.89755 0.368778 standard
3.90399 0.376418 standard
3.92948 0.168469 standard
3.93592 0.164846 standard
4.28113 0.142326 standard
4.2895 0.317586 standard
4.29638 0.324421 standard
4.30482 0.156118 standard
4.41541 0.272165 standard
4.42387 0.272111 standard
4.42842 0.314765 standard
4.43678 0.260576 standard
4.76997 0.26693 standard
4.78352 0.345497 standard
4.78508 0.354762 standard
4.79842 0.249357 standard
6.04044 0.505974 standard
6.05581 0.505976 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.81798 0.180012 standard
3.82511 0.179732 standard
3.84347 0.341146 standard
3.8506 0.342157 standard
3.90032 0.350626 standard
3.90543 0.352513 standard
3.92581 0.185757 standard
3.93102 0.183363 standard
4.2835 0.141343 standard
4.29026 0.317642 standard
4.29569 0.321435 standard
4.30245 0.154552 standard
4.41757 0.270942 standard
4.42434 0.277051 standard
4.42793 0.311317 standard
4.43469 0.261178 standard
4.77284 0.265291 standard
4.78363 0.348206 standard
4.78484 0.355503 standard
4.79555 0.251056 standard
6.04193 0.506011 standard
6.05423 0.506012 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.82125 0.19197 standard
3.82729 0.192066 standard
3.84258 0.328823 standard
3.84851 0.329315 standard
3.9022 0.337254 standard
3.90653 0.338798 standard
3.92352 0.198552 standard
3.9278 0.196278 standard
4.28508 0.142126 standard
4.29069 0.320266 standard
4.29527 0.318961 standard
4.30087 0.153587 standard
4.41895 0.269821 standard
4.42464 0.279847 standard
4.42764 0.308641 standard
4.43321 0.262227 standard
4.77473 0.264189 standard
4.78365 0.347262 standard
4.78469 0.353527 standard
4.79366 0.252126 standard
6.04292 0.505954 standard
6.05323 0.505955 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.82363 0.201334 standard
3.82868 0.201623 standard
3.84188 0.319454 standard
3.84703 0.319619 standard
3.90369 0.328545 standard
3.90732 0.329842 standard
3.92193 0.20801 standard
3.92557 0.206402 standard
4.28627 0.143335 standard
4.29104 0.319347 standard
4.29497 0.315527 standard
4.29979 0.152543 standard
4.42004 0.269544 standard
4.42483 0.281285 standard
4.42744 0.305922 standard
4.43222 0.262678 standard
4.77602 0.263249 standard
4.78369 0.344665 standard
4.78463 0.35022 standard
4.79228 0.253015 standard
6.04371 0.506121 standard
6.05244 0.506121 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.82452 0.204915 standard
3.82927 0.205301 standard
3.84158 0.315965 standard
3.84633 0.316011 standard
3.90428 0.324188 standard
3.90772 0.325404 standard
3.92134 0.211482 standard
3.92478 0.209976 standard
4.28666 0.143286 standard
4.29114 0.319516 standard
4.29479 0.316929 standard
4.29929 0.152565 standard
4.42044 0.274153 standard
4.42493 0.286762 standard
4.42734 0.301057 standard
4.43183 0.257922 standard
4.77661 0.258124 standard
4.78376 0.348285 standard
4.78463 0.348284 standard
4.79178 0.258124 standard
6.04401 0.506145 standard
6.05214 0.506145 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.82532 0.208187 standard
3.82977 0.20865 standard
3.84129 0.312684 standard
3.84574 0.312624 standard
3.90477 0.320586 standard
3.90802 0.321734 standard
3.92074 0.214709 standard
3.92399 0.213287 standard
4.28705 0.143264 standard
4.2913 0.321574 standard
4.2947 0.317555 standard
4.2989 0.152283 standard
4.42074 0.273595 standard
4.42493 0.285851 standard
4.42725 0.299733 standard
4.43143 0.258448 standard
4.77701 0.258056 standard
4.78376 0.350472 standard
4.78453 0.350472 standard
4.79128 0.258056 standard
6.04421 0.505974 standard
6.05194 0.505974 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.82661 0.213698 standard
3.83056 0.214266 standard
3.84079 0.306661 standard
3.84485 0.306431 standard
3.90567 0.315272 standard
3.90852 0.316292 standard
3.91995 0.221515 standard
3.9227 0.220287 standard
4.28775 0.143969 standard
4.29151 0.319921 standard
4.29449 0.314124 standard
4.29831 0.151031 standard
4.42133 0.272387 standard
4.42512 0.28736 standard
4.42715 0.299671 standard
4.43084 0.259499 standard
4.7778 0.258039 standard
4.78388 0.360419 standard
4.78442 0.36042 standard
4.79049 0.258039 standard
6.04461 0.505867 standard
6.05155 0.505867 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.8272 0.216017 standard
3.83096 0.216651 standard
3.84059 0.304755 standard
3.84435 0.304461 standard
3.90606 0.31217 standard
3.90882 0.313163 standard
3.91955 0.223489 standard
3.9222 0.222295 standard
4.28804 0.144704 standard
4.29155 0.313873 standard
4.29444 0.324637 standard
4.29801 0.150712 standard
4.42163 0.272677 standard
4.42512 0.287788 standard
4.42705 0.298751 standard
4.43064 0.259154 standard
4.7782 0.258226 standard
4.78383 0.352051 standard
4.78446 0.352051 standard
4.79009 0.258226 standard
6.04481 0.505925 standard
6.05135 0.505925 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.8277 0.218177 standard
3.83126 0.218843 standard
3.84039 0.302157 standard
3.84405 0.301794 standard
3.90646 0.31078 standard
3.90901 0.311719 standard
3.91925 0.225309 standard
3.92181 0.224161 standard
4.28824 0.144139 standard
4.29166 0.309769 standard
4.2944 0.319037 standard
4.29771 0.151345 standard
4.42183 0.271818 standard
4.42521 0.287836 standard
4.42705 0.299019 standard
4.43034 0.26037 standard
4.7785 0.258242 standard
4.78379 0.344962 standard
4.7845 0.344962 standard
4.7898 0.258242 standard
6.045 0.50606 standard
6.05115 0.50606 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.82849 0.221737 standard
3.83176 0.22246 standard
3.84009 0.298809 standard
3.84336 0.298377 standard
3.90705 0.306422 standard
3.90941 0.307313 standard
3.91866 0.228723 standard
3.92102 0.227638 standard
4.28873 0.145439 standard
4.29176 0.309032 standard
4.29423 0.321313 standard
4.29732 0.150333 standard
4.42222 0.271226 standard
4.42531 0.28921 standard
4.42696 0.299415 standard
4.42994 0.260953 standard
4.77899 0.258148 standard
4.78396 0.364082 standard
4.78433 0.364082 standard
4.7893 0.258148 standard
6.0453 0.506141 standard
6.05085 0.506141 standard
8.19199 1.0 standard
8.31002 1.0 standard
3.82978 0.227419 standard
3.83255 0.228224 standard
3.8396 0.293019 standard
3.84237 0.292459 standard
3.90804 0.301023 standard
3.91001 0.301818 standard
3.91786 0.23499 standard
3.91983 0.234034 standard
4.28932 0.147562 standard
4.29193 0.315624 standard
4.29402 0.314489 standard
4.29663 0.148778 standard
4.42282 0.267075 standard
4.42541 0.294624 standard
4.42676 0.295682 standard
4.42935 0.265853 standard
4.77978 0.258195 standard
4.78386 0.339487 standard
4.78443 0.339487 standard
4.78851 0.258195 standard
6.0457 0.505995 standard
6.05046 0.505985 standard
8.19199 1.0 standard
8.31002 1.0 standard
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