Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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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)

Sucrose

Simulation outputs:

InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01482
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
Note 1 Copied from spin matrix of bmse000119

Sample description:

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

Spin System Matrix

24 25 30 32 34 35 37 36 33 31 26 27 28 29
24 3.808 -13.387 3.37 0 0 0 0 0 0 0 0 0 0 0
25 0 3.808 3.37 0 0 0 0 0 0 0 0 0 0 0
30 0 0 3.835 10.563 0 0 0 0 0 0 0 0 0 0
32 0 0 0 3.463 10.147 0 0 0 0 0 0 0 0 0
34 0 0 0 0 3.754 10.088 0 0 0 0 0 0 0 0
35 0 0 0 0 0 3.549 3.778 0 0 0 0 0 0 0
37 0 0 0 0 0 0 5.403 0 0 0 0 0 0 0
36 0 0 0 0 0 0 0 4.207 9.047 0 0 0 0 0
33 0 0 0 0 0 0 0 0 4.043 8.345 0 0 0 0
31 0 0 0 0 0 0 0 0 0 3.883 3.691 6.969 0 0
26 0 0 0 0 0 0 0 0 0 0 3.817 -13.0 0 0
27 0 0 0 0 0 0 0 0 0 0 0 3.804 0 0
28 0 0 0 0 0 0 0 0 0 0 0 0 3.667 -12.4
29 0 0 0 0 0 0 0 0 0 0 0 0 0 3.67

Spectra

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

Help

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PPM Amplitude Peak Type
0.136425 standard
0.293913 standard
0.167162 standard
0.149436 standard
0.151805 standard
0.176606 standard
0.17448 standard
0.883036 standard
0.17716 standard
0.304254 standard
0.140128 standard
0.0323187 standard
0.66872 standard
1.00011 standard
0.523899 standard
0.213221 standard
0.16182 standard
0.0929512 standard
0.132448 standard
0.152064 standard
0.073235 standard
0.080457 standard
0.0828696 standard
0.114224 standard
0.0889644 standard
0.101293 standard
0.087912 standard
0.0606804 standard
0.116319 standard
0.207842 standard
0.117525 standard
0.246826 standard
0.207188 standard
0.318162 standard
0.318161 standard
0.0159291 standard
0.0180551 standard
0.0577311 standard
0.828486 standard
1.0 standard
0.217791 standard
0.209139 standard
0.151223 standard
0.137249 standard
0.0214871 standard
0.0214761 standard
0.073341 standard
0.275187 standard
0.759215 standard
1.0 standard
0.149353 standard
0.124809 standard
0.180529 standard
0.170358 standard
0.161443 standard
0.0253261 standard
0.0830203 standard
0.0859071 standard
0.222706 standard
0.203663 standard
0.751905 standard
1.0 standard
0.263199 standard
0.112315 standard
0.0777182 standard
0.166988 standard
0.0473933 standard
0.178458 standard
0.174245 standard
0.0283132 standard
0.089338 standard
0.088688 standard
0.205508 standard
0.183871 standard
0.754809 standard
1.0 standard
0.251616 standard
0.118604 standard
0.077165 standard
0.109738 standard
0.0821992 standard
0.177287 standard
0.056904 standard
0.190867 standard
0.187279 standard
0.0321884 standard
0.0896 standard
0.0957796 standard
0.095852 standard
0.135118 standard
0.201696 standard
0.176377 standard
0.718162 standard
1.00001 standard
0.253653 standard
0.100298 standard
0.112023 standard
0.079046 standard
0.190113 standard
0.068025 standard
0.204793 standard
0.202659 standard
0.051406 standard
0.129723 standard
0.168438 standard
0.103588 standard
0.144399 standard
0.145081 standard
0.633912 standard
0.175918 standard
0.222475 standard
1.00003 standard
0.17626 standard
0.173639 standard
0.138859 standard
0.130342 standard
0.0819813 standard
0.0444483 standard
0.0763975 standard
0.129815 standard
0.0819509 standard
0.196071 standard
0.116178 standard
0.223312 standard
0.223281 standard
0.0787701 standard
0.188679 standard
0.120203 standard
0.0221051 standard
0.114113 standard
0.11447 standard
0.154541 standard
0.153863 standard
0.729945 standard
0.170122 standard
0.25462 standard
1.00002 standard
0.1492 standard
0.182701 standard
0.110537 standard
0.110211 standard
0.0887794 standard
0.0777397 standard
0.0487486 standard
0.0935737 standard
0.160947 standard
0.0952971 standard
0.216059 standard
0.152265 standard
0.258898 standard
0.258898 standard
0.116189 standard
0.264113 standard
0.157097 standard
0.010868 standard
0.13958 standard
0.141612 standard
0.177844 standard
0.176711 standard
0.865284 standard
0.186591 standard
0.296982 standard
0.0345205 standard
0.146203 standard
0.613845 standard
1.00007 standard
0.831283 standard
0.0914608 standard
0.147011 standard
0.150647 standard
0.126215 standard
0.084633 standard
0.119587 standard
0.0826301 standard
0.101978 standard
0.090132 standard
0.0581345 standard
0.112368 standard
0.197736 standard
0.1145 standard
0.248676 standard
0.191315 standard
0.308208 standard
0.308202 standard
0.133016 standard
0.294124 standard
0.168986 standard
0.005706 standard
0.148994 standard
0.151249 standard
0.181552 standard
0.17981 standard
0.899859 standard
0.185319 standard
0.308411 standard
0.153074 standard
0.657741 standard
1.00008 standard
0.631358 standard
0.182372 standard
0.0984934 standard
0.138744 standard
0.152242 standard
0.0760216 standard
0.0878021 standard
0.0847708 standard
0.119197 standard
0.0881016 standard
0.103861 standard
0.0910147 standard
0.0608773 standard
0.117574 standard
0.209398 standard
0.119211 standard
0.25391 standard
0.205744 standard
0.321791 standard
0.321789 standard
0.13674 standard
0.293884 standard
0.16715 standard
0.149422 standard
0.151792 standard
0.176596 standard
0.17447 standard
0.88295 standard
0.177183 standard
0.304221 standard
0.140113 standard
0.0323166 standard
0.668697 standard
1.00011 standard
0.523957 standard
0.21325 standard
0.161826 standard
0.0929441 standard
0.132393 standard
0.152567 standard
0.07327 standard
0.0804572 standard
0.0828718 standard
0.114228 standard
0.0889704 standard
0.101296 standard
0.0879148 standard
0.0606786 standard
0.11631 standard
0.207829 standard
0.117516 standard
0.246806 standard
0.207164 standard
0.318136 standard
0.318135 standard
0.138199 standard
0.292764 standard
0.164413 standard
0.149308 standard
0.151777 standard
0.17296 standard
0.171098 standard
0.871151 standard
0.172101 standard
0.301024 standard
0.138991 standard
0.0331029 standard
0.0473746 standard
0.672255 standard
1.00006 standard
0.167694 standard
0.178458 standard
0.0941446 standard
0.121188 standard
0.151371 standard
0.0728713 standard
0.0764777 standard
0.0813587 standard
0.111485 standard
0.090672 standard
0.0997728 standard
0.0850634 standard
0.06053 standard
0.115282 standard
0.206501 standard
0.116342 standard
0.241954 standard
0.207935 standard
0.314821 standard
0.314821 standard
0.141018 standard
0.296647 standard
0.166033 standard
0.152111 standard
0.154594 standard
0.174936 standard
0.172555 standard
0.88145 standard
0.173028 standard
0.305515 standard
0.141292 standard
0.0350974 standard
0.0498067 standard
0.684584 standard
1.00004 standard
0.349926 standard
0.161389 standard
0.177701 standard
0.101199 standard
0.120316 standard
0.153673 standard
0.0742813 standard
0.0765477 standard
0.0817271 standard
0.112502 standard
0.0927997 standard
0.10095 standard
0.0850043 standard
0.0616081 standard
0.116931 standard
0.210235 standard
0.117923 standard
0.244136 standard
0.212319 standard
0.319454 standard
0.319454 standard
0.1484 standard
0.309385 standard
0.173275 standard
0.159567 standard
0.162202 standard
0.181877 standard
0.179908 standard
0.0152009 standard
0.916721 standard
0.0152457 standard
0.179592 standard
0.318781 standard
0.148173 standard
0.0383228 standard
0.0533932 standard
0.718733 standard
1.00029 standard
0.34172 standard
0.168487 standard
0.179514 standard
0.0989568 standard
0.123466 standard
0.162189 standard
0.0780582 standard
0.07902 standard
0.0854601 standard
0.116474 standard
0.0976168 standard
0.1053 standard
0.0879585 standard
0.0645763 standard
0.12187 standard
0.219633 standard
0.123127 standard
0.253568 standard
0.22224 standard
0.334652 standard
0.334652 standard
0.161268 standard
0.331515 standard
0.18553 standard
0.172642 standard
0.175889 standard
0.194474 standard
0.192345 standard
0.0174659 standard
0.97343 standard
0.0175927 standard
0.19108 standard
0.343844 standard
0.160595 standard
0.0451797 standard
0.0612911 standard
0.770292 standard
1.00004 standard
0.326432 standard
0.185643 standard
0.212303 standard
0.0982426 standard
0.129371 standard
0.175835 standard
0.0846411 standard
0.083564 standard
0.0917213 standard
0.123996 standard
0.107614 standard
0.113762 standard
0.0935796 standard
0.0697567 standard
0.131406 standard
0.237668 standard
0.132503 standard
0.270891 standard
0.24165 standard
0.359422 standard
0.359422 standard
0.167165 standard
0.338933 standard
0.190211 standard
0.178637 standard
0.181574 standard
0.200131 standard
0.197507 standard
0.0186144 standard
0.997785 standard
0.0188842 standard
0.195585 standard
0.352855 standard
0.165725 standard
0.0484233 standard
0.0650344 standard
0.792773 standard
1.00042 standard
0.321774 standard
0.173183 standard
0.214673 standard
0.0995559 standard
0.131658 standard
0.1806 standard
0.088334 standard
0.0852073 standard
0.0941947 standard
0.128237 standard
0.110752 standard
0.116535 standard
0.0955839 standard
0.0720974 standard
0.13521 standard
0.242796 standard
0.136061 standard
0.277741 standard
0.249584 standard
0.370582 standard
0.370582 standard
0.169714 standard
0.342369 standard
0.189731 standard
0.180256 standard
0.183292 standard
0.201043 standard
0.19831 standard
0.0193745 standard
1.0 standard
0.0196351 standard
0.195904 standard
0.35499 standard
0.167299 standard
0.0507063 standard
0.0676763 standard
0.793128 standard
0.976407 standard
0.64488 standard
0.312042 standard
0.0846334 standard
0.16928 standard
0.19796 standard
0.0993524 standard
0.131778 standard
0.186217 standard
0.0893186 standard
0.0853632 standard
0.0935911 standard
0.129191 standard
0.112816 standard
0.117431 standard
0.095627 standard
0.0726151 standard
0.13589 standard
0.244471 standard
0.136705 standard
0.278546 standard
0.251608 standard
0.373012 standard
0.373014 standard
0.176054 standard
0.353146 standard
0.192062 standard
0.18552 standard
0.188594 standard
0.205736 standard
0.203006 standard
0.02173 standard
1.00144 standard
0.02162 standard
0.199495 standard
0.365348 standard
0.172579 standard
0.0560307 standard
0.0730915 standard
0.803574 standard
0.981565 standard
0.300299 standard
0.0756249 standard
0.18495 standard
0.195595 standard
0.101734 standard
0.133172 standard
0.193075 standard
0.0927512 standard
0.0863982 standard
0.096279 standard
0.13069 standard
0.117358 standard
0.121059 standard
0.0971123 standard
0.0750943 standard
0.139405 standard
0.255948 standard
0.140155 standard
0.284495 standard
0.260049 standard
0.382437 standard
0.382437 standard
0.186273 standard
0.362054 standard
0.194446 standard
0.193183 standard
0.195536 standard
0.210609 standard
0.207571 standard
0.0260985 standard
0.983561 standard
0.0261447 standard
0.201223 standard
0.376093 standard
0.182474 standard
0.0654988 standard
0.0826359 standard
0.817964 standard
1.00074 standard
0.314453 standard
0.2853 standard
0.0793578 standard
0.073937 standard
0.146221 standard
0.20026 standard
0.10627 standard
0.134483 standard
0.201264 standard
0.0972579 standard
0.0879845 standard
0.0980647 standard
0.137204 standard
0.121317 standard
0.124119 standard
0.0998898 standard
0.0780449 standard
0.144466 standard
0.258509 standard
0.145123 standard
0.292325 standard
0.269919 standard
0.396415 standard
0.396417 standard
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