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)

Shikimic-acid

Simulation outputs:

InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01388
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
Note 1 None

Sample description:

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

Spin System Matrix

14 15 17 18 16 13
14 2.184 -17.883 7.639 0 1.065 -1.089
15 0 2.753 5.559 0 0.991 -1.021
17 0 0 3.973 9.11 0 0
18 0 0 0 3.694 4.387 0
16 0 0 0 0 4.385 4.255
13 0 0 0 0 0 6.426

Spectra

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

Help

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PPM Amplitude Peak Type
2.15123 0.418758 standard
2.17018 0.430604 standard
2.19589 0.49774 standard
2.21476 0.486706 standard
2.72464 0.516132 standard
2.73807 0.522229 standard
2.76933 0.450489 standard
2.78274 0.444285 standard
3.67677 0.540097 standard
3.68752 0.589891 standard
3.69936 0.669052 standard
3.71003 0.627395 standard
3.94552 0.32273 standard
3.96492 0.56251 standard
3.98019 0.539409 standard
4.00087 0.278791 standard
4.37626 0.603274 standard
4.38532 0.993546 standard
4.39438 0.603253 standard
6.42094 1.00001 standard
6.43048 0.998969 standard
1.79303 0.117886 standard
1.96592 0.149621 standard
2.24384 0.429173 standard
2.40432 0.57591 standard
2.53891 0.555809 standard
2.66372 0.612974 standard
2.99686 0.138875 standard
3.09952 0.155785 standard
3.4981 0.187676 standard
3.78965 1.0 standard
4.06088 0.362743 standard
4.2957 0.562315 standard
4.39176 0.704782 standard
6.37961 0.710599 standard
6.47344 0.666777 standard
1.93672 0.218055 standard
2.0564 0.257671 standard
2.23631 0.552668 standard
2.35108 0.645808 standard
2.59644 0.615983 standard
2.6816 0.691298 standard
2.89638 0.239584 standard
2.97619 0.262698 standard
3.56609 0.298854 standard
3.63594 0.372536 standard
3.71541 0.775772 standard
3.78368 1.0 standard
3.91557 0.625081 standard
4.02699 0.447188 standard
4.17539 0.206688 standard
4.3271 0.604016 standard
4.38714 0.913671 standard
6.39451 0.92756 standard
6.45761 0.888158 standard
2.00426 0.278657 standard
2.0959 0.316501 standard
2.22828 0.581388 standard
2.31797 0.645415 standard
2.62901 0.62218 standard
2.69399 0.684025 standard
2.85296 0.305168 standard
2.91621 0.326603 standard
3.60015 0.375128 standard
3.65247 0.45215 standard
3.71269 0.780802 standard
3.76331 0.873958 standard
3.85122 0.520795 standard
3.93786 0.623961 standard
4.01176 0.488746 standard
4.12155 0.21104 standard
4.34093 0.629847 standard
4.38608 0.982538 standard
6.4022 1.0 standard
6.44959 0.966357 standard
2.02606 0.294948 standard
2.10798 0.331441 standard
2.22504 0.572261 standard
2.30566 0.624402 standard
2.64072 0.60816 standard
2.69883 0.662622 standard
2.83962 0.323324 standard
2.89661 0.341692 standard
3.61141 0.393154 standard
3.65803 0.472139 standard
3.71152 0.763534 standard
3.75703 0.834618 standard
3.86295 0.477807 standard
3.94137 0.616528 standard
4.007 0.494263 standard
4.10416 0.21509 standard
4.34564 0.62964 standard
4.38589 0.986515 standard
6.40476 1.0 standard
6.44692 0.970125 standard
2.04318 0.308459 standard
2.11728 0.343597 standard
2.22217 0.564012 standard
2.29533 0.60757 standard
2.65042 0.596227 standard
2.70293 0.64535 standard
2.8293 0.337111 standard
2.88117 0.35387 standard
3.62032 0.408151 standard
3.66242 0.487288 standard
3.71046 0.749912 standard
3.75177 0.805508 standard
3.87255 0.45259 standard
3.94426 0.607566 standard
4.00335 0.498438 standard
4.09042 0.220507 standard
4.34938 0.627063 standard
4.38571 0.988039 standard
6.40683 1.0 standard
6.44482 0.973474 standard
2.11679 0.378256 standard
2.15448 0.397267 standard
2.20613 0.520259 standard
2.2437 0.532055 standard
2.69819 0.543296 standard
2.7249 0.569809 standard
2.78749 0.409787 standard
2.81421 0.416645 standard
3.65874 0.490029 standard
3.68012 0.56226 standard
3.70388 0.695001 standard
3.72509 0.690841 standard
3.91969 0.363438 standard
3.95775 0.578526 standard
3.98758 0.520528 standard
4.02994 0.252942 standard
4.36707 0.618787 standard
4.38538 0.996128 standard
6.41625 0.998111 standard
6.43526 1.00001 standard
2.13996 0.407796 standard
2.16513 0.419735 standard
2.19951 0.509047 standard
2.22462 0.499432 standard
2.71565 0.529381 standard
2.73348 0.535428 standard
2.77519 0.439671 standard
2.79304 0.432279 standard
3.67087 0.518507 standard
3.68516 0.58437 standard
3.70098 0.673197 standard
3.7152 0.652755 standard
3.93675 0.331908 standard
3.96246 0.5677 standard
3.98261 0.536948 standard
4.01046 0.273224 standard
4.37319 0.613778 standard
4.38532 0.992988 standard
4.39696 0.597614 standard
6.4194 1.00001 standard
6.43207 0.998732 standard
2.15123 0.417908 standard
2.17015 0.4306 standard
2.19588 0.496689 standard
2.21479 0.486673 standard
2.72464 0.516131 standard
2.73807 0.52223 standard
2.76933 0.450406 standard
2.78276 0.444101 standard
3.67677 0.5403 standard
3.68749 0.589852 standard
3.69936 0.668852 standard
3.71003 0.627339 standard
3.94552 0.322724 standard
3.96492 0.562542 standard
3.98019 0.539437 standard
4.00086 0.278776 standard
4.37626 0.603337 standard
4.38532 0.993535 standard
4.39438 0.603316 standard
6.42094 1.00001 standard
6.43048 0.99897 standard
2.15793 0.424825 standard
2.17306 0.435407 standard
2.19364 0.48772 standard
2.20879 0.478644 standard
2.73015 0.506981 standard
2.74089 0.513104 standard
2.76589 0.456801 standard
2.77664 0.449866 standard
3.6803 0.547305 standard
3.68884 0.596233 standard
3.69836 0.65899 standard
3.7069 0.616413 standard
3.95084 0.316666 standard
3.96648 0.557197 standard
3.97873 0.53942 standard
3.99515 0.281728 standard
4.37822 0.602623 standard
4.3853 0.991274 standard
4.39246 0.601457 standard
6.42193 0.995334 standard
6.42949 1.00005 standard
2.16233 0.42881 standard
2.17497 0.440254 standard
2.19209 0.483451 standard
2.20473 0.474638 standard
2.73388 0.502542 standard
2.7428 0.508675 standard
2.76366 0.461112 standard
2.77258 0.454295 standard
3.68259 0.552275 standard
3.68973 0.601093 standard
3.69767 0.654157 standard
3.70474 0.611022 standard
3.95438 0.312896 standard
3.96755 0.560631 standard
3.97774 0.540223 standard
3.99131 0.284466 standard
4.37941 0.602813 standard
4.38529 0.991335 standard
4.3913 0.600763 standard
6.42254 1.00004 standard
6.42881 0.995341 standard
2.1655 0.431453 standard
2.17632 0.442745 standard
2.191 0.480998 standard
2.20179 0.470621 standard
2.73654 0.499097 standard
2.74421 0.505272 standard
2.76205 0.464066 standard
2.76973 0.457863 standard
3.68421 0.555458 standard
3.69035 0.603693 standard
3.69715 0.648724 standard
3.70328 0.605028 standard
3.95694 0.310454 standard
3.96814 0.551783 standard
3.97702 0.536794 standard
3.98866 0.285797 standard
4.38006 0.60312 standard
4.38526 0.985847 standard
4.39042 0.599788 standard
6.42298 0.991547 standard
6.42838 1.00003 standard
2.16673 0.432434 standard
2.17681 0.44416 standard
2.19056 0.479881 standard
2.20063 0.469063 standard
2.73762 0.498028 standard
2.74476 0.504682 standard
2.76145 0.466296 standard
2.7686 0.459141 standard
3.68489 0.557679 standard
3.69062 0.607253 standard
3.69689 0.649287 standard
3.70259 0.60424 standard
3.95803 0.309892 standard
3.96858 0.560668 standard
3.9767 0.541558 standard
3.98757 0.286479 standard
4.38058 0.6008 standard
4.38526 0.988804 standard
4.39005 0.603128 standard
6.42316 0.991054 standard
6.4282 1.00014 standard
2.16781 0.432486 standard
2.17731 0.444 standard
2.19016 0.477498 standard
2.19959 0.464981 standard
2.73855 0.492504 standard
2.74526 0.498685 standard
2.76087 0.466088 standard
2.76761 0.459481 standard
3.68548 0.557258 standard
3.69082 0.605082 standard
3.69678 0.644424 standard
3.7021 0.600524 standard
3.95891 0.308064 standard
3.96872 0.549973 standard
3.97647 0.538334 standard
3.98659 0.286343 standard
4.38077 0.599962 standard
4.38528 0.984249 standard
4.38979 0.59811 standard
6.42334 0.990476 standard
6.42802 1.00014 standard
2.16964 0.438831 standard
2.17806 0.450057 standard
2.18945 0.479877 standard
2.19791 0.46913 standard
2.74012 0.500119 standard
2.74607 0.506373 standard
2.75994 0.471556 standard
2.76594 0.462727 standard
3.68646 0.564765 standard
3.69121 0.613546 standard
3.69648 0.648781 standard
3.70122 0.603569 standard
3.96039 0.308969 standard
3.9692 0.562133 standard
3.97609 0.542982 standard
3.98501 0.290471 standard
4.38129 0.60522 standard
4.38529 0.994285 standard
4.38938 0.603438 standard
6.42361 1.00002 standard
6.42781 0.998354 standard
2.17039 0.439137 standard
2.17835 0.450624 standard
2.18915 0.479051 standard
2.19714 0.468334 standard
2.74076 0.499019 standard
2.74643 0.505302 standard
2.75959 0.474696 standard
2.76525 0.467984 standard
3.68685 0.568268 standard
3.69131 0.61711 standard
3.69628 0.648427 standard
3.70084 0.602197 standard
3.96108 0.309661 standard
3.96937 0.554774 standard
3.97591 0.54491 standard
3.98442 0.291162 standard
4.38153 0.606546 standard
4.38529 0.999392 standard
4.38911 0.606074 standard
6.4237 1.0 standard
6.42766 1.0 standard
2.17108 0.441457 standard
2.17865 0.452841 standard
2.18896 0.475394 standard
2.19653 0.46473 standard
2.7414 0.495935 standard
2.74678 0.502242 standard
2.75924 0.473306 standard
2.76461 0.466592 standard
3.68714 0.562798 standard
3.69152 0.61337 standard
3.69618 0.646952 standard
3.70044 0.600541 standard
3.96167 0.307747 standard
3.96957 0.553307 standard
3.97574 0.544253 standard
3.98383 0.290258 standard
4.38183 0.605497 standard
4.38529 0.994453 standard
4.38892 0.600888 standard
6.42377 1.00008 standard
6.42759 1.00008 standard
2.17226 0.442642 standard
2.17915 0.454144 standard
2.18846 0.473809 standard
2.19534 0.462975 standard
2.74238 0.494743 standard
2.74728 0.501027 standard
2.75863 0.474704 standard
2.76353 0.468052 standard
3.68783 0.566561 standard
3.69171 0.615707 standard
3.69598 0.644381 standard
3.69985 0.59819 standard
3.96266 0.306635 standard
3.96985 0.559234 standard
3.97541 0.551422 standard
3.98275 0.290771 standard
4.38204 0.6001 standard
4.38529 0.988793 standard
4.38856 0.602518 standard
6.42395 1.00031 standard
6.42741 1.00031 standard
2.1741 0.443855 standard
2.1799 0.461007 standard
2.18781 0.475473 standard
2.19367 0.464722 standard
2.74401 0.4988 standard
2.74814 0.505181 standard
2.75774 0.477254 standard
2.76186 0.470583 standard
3.68871 0.573353 standard
3.692 0.621257 standard
3.69568 0.645836 standard
3.69898 0.600373 standard
3.96413 0.30783 standard
3.97034 0.558866 standard
3.975 0.557746 standard
3.98117 0.295029 standard
4.38254 0.611505 standard
4.38532 0.999324 standard
4.38806 0.605764 standard
6.42423 1.00029 standard
6.42713 1.00029 standard
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