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)

Gluconic acid

Simulation outputs:

InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00874
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
Note 1 None

Sample description:

Compound Type Concentration
D-Gluconic acid 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 16 17 18 19
14 3.651 -11.586 6.364 0 0 0
15 0 3.812 3.393 0 0 0
16 0 0 3.756 6.804 0 0
17 0 0 0 3.75 3.673 0
18 0 0 0 0 4.02 3.242
19 0 0 0 0 0 4.116

Spectra

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

Help

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PPM Amplitude Peak Type
3.62843 0.160486 standard
3.64242 0.223875 standard
3.65598 0.221791 standard
3.66429 0.267766 standard
3.67035 0.254634 standard
3.68198 0.0688831 standard
3.69436 0.0255052 standard
3.75047 1.00004 standard
3.77952 0.135341 standard
3.79645 0.419072 standard
3.80172 0.334322 standard
3.8272 0.298092 standard
4.02022 0.559867 standard
4.11258 0.682557 standard
4.12041 0.601348 standard
3.74232 1.0 standard
4.08856 0.377088 standard
3.55359 0.0442821 standard
3.74263 1.0 standard
4.046 0.241278 standard
4.09652 0.360139 standard
4.14296 0.156512 standard
3.58454 0.0700392 standard
3.74641 1.0 standard
3.89117 0.09463 standard
4.03547 0.268825 standard
4.10061 0.414258 standard
4.13825 0.219366 standard
3.55349 0.0474441 standard
3.59409 0.082835 standard
3.74886 1.0 standard
3.87962 0.111068 standard
4.02711 0.293731 standard
4.10204 0.453654 standard
4.13583 0.256804 standard
3.56315 0.057067 standard
3.60162 0.0960611 standard
3.74927 1.0 standard
3.87178 0.131831 standard
4.0229 0.324724 standard
4.10321 0.493551 standard
4.13387 0.294304 standard
3.60443 0.134452 standard
3.63056 0.218699 standard
3.65579 0.219875 standard
3.67103 0.328279 standard
3.69405 0.283896 standard
3.75125 1.0 standard
3.76768 0.83334 standard
3.78712 0.622529 standard
3.84285 0.275483 standard
4.02016 0.566463 standard
4.10915 0.744175 standard
4.12472 0.576323 standard
3.62011 0.141129 standard
3.63886 0.218993 standard
3.65646 0.227871 standard
3.66815 0.297507 standard
3.67381 0.277202 standard
3.69127 0.117945 standard
3.74984 1.0 standard
3.79242 0.466874 standard
3.83249 0.29207 standard
4.02018 0.56769 standard
4.11142 0.71342 standard
4.12183 0.603198 standard
3.62843 0.160609 standard
3.64243 0.223766 standard
3.65598 0.221847 standard
3.66427 0.267493 standard
3.67041 0.25397 standard
3.68198 0.0690462 standard
3.69436 0.0255522 standard
3.75048 1.00004 standard
3.77952 0.135449 standard
3.79645 0.419293 standard
3.80172 0.334492 standard
3.82723 0.298688 standard
4.02022 0.560141 standard
4.11258 0.682837 standard
4.12041 0.601584 standard
3.63331 0.177855 standard
3.64444 0.231283 standard
3.65541 0.219861 standard
3.66153 0.256147 standard
3.66716 0.243509 standard
3.67622 0.0606703 standard
3.75073 1.0 standard
3.77474 0.102456 standard
3.78607 0.0446113 standard
3.79902 0.396289 standard
3.80391 0.333235 standard
3.82407 0.303358 standard
4.02019 0.557618 standard
4.11335 0.67078 standard
4.11956 0.606207 standard
3.63635 0.191038 standard
3.64564 0.242986 standard
3.655 0.224765 standard
3.65995 0.248362 standard
3.66482 0.239414 standard
3.67217 0.055872 standard
3.74036 0.136114 standard
3.75101 1.00002 standard
3.77161 0.0972784 standard
3.80089 0.388607 standard
3.80513 0.337255 standard
3.82195 0.314974 standard
4.02017 0.566355 standard
4.11384 0.672097 standard
4.11899 0.617817 standard
3.63851 0.205537 standard
3.64645 0.25661 standard
3.6546 0.230257 standard
3.65877 0.239297 standard
3.66293 0.242962 standard
3.66909 0.052111 standard
3.74164 0.139046 standard
3.75115 1.0001 standard
3.75953 0.391635 standard
3.76932 0.097203 standard
3.80228 0.383064 standard
3.80607 0.33937 standard
3.82046 0.320815 standard
4.02022 0.579184 standard
4.11422 0.679294 standard
4.11861 0.632834 standard
3.63946 0.216627 standard
3.64684 0.259377 standard
3.65439 0.233101 standard
3.65831 0.232336 standard
3.66224 0.244277 standard
3.66785 0.0509711 standard
3.74221 0.140408 standard
3.75126 1.00017 standard
3.75929 0.38696 standard
3.76841 0.09897 standard
3.80285 0.382987 standard
3.80645 0.343095 standard
3.81982 0.326066 standard
4.02023 0.58699 standard
4.11431 0.682045 standard
4.11852 0.6378 standard
3.64021 0.225973 standard
3.64705 0.274111 standard
3.65432 0.242113 standard
3.65797 0.229721 standard
3.66154 0.25058 standard
3.74277 0.144424 standard
3.75123 1.00002 standard
3.75911 0.387716 standard
3.7676 0.10211 standard
3.80336 0.392723 standard
3.80675 0.354665 standard
3.81934 0.334545 standard
4.02022 0.600682 standard
4.11441 0.696258 standard
4.11833 0.654735 standard
3.6414 0.243138 standard
3.64757 0.294262 standard
3.65404 0.254771 standard
3.66045 0.261789 standard
3.74361 0.151426 standard
3.7513 1.00005 standard
3.75873 0.390288 standard
3.76629 0.107964 standard
3.80422 0.400958 standard
3.80733 0.366158 standard
3.81856 0.343648 standard
4.02022 0.634921 standard
4.1147 0.724977 standard
4.11814 0.686765 standard
3.64196 0.255506 standard
3.6478 0.30482 standard
3.65397 0.265175 standard
3.65994 0.272376 standard
3.74398 0.1541 standard
3.75146 1.00018 standard
3.75855 0.391675 standard
3.7657 0.111462 standard
3.80458 0.406613 standard
3.80756 0.375605 standard
3.81804 0.348494 standard
4.02022 0.650407 standard
4.02307 0.398576 standard
4.1148 0.740586 standard
4.11804 0.703902 standard
3.64241 0.26961 standard
3.648 0.312915 standard
3.65387 0.273412 standard
3.65954 0.280576 standard
3.74424 0.15851 standard
3.75136 1.00012 standard
3.75301 0.953789 standard
3.75849 0.392982 standard
3.76521 0.115511 standard
3.80495 0.416857 standard
3.80776 0.385236 standard
3.81768 0.35502 standard
4.01746 0.3926 standard
4.02022 0.670031 standard
4.02306 0.408943 standard
4.11479 0.755913 standard
4.11795 0.720967 standard
3.64319 0.282119 standard
3.64827 0.337474 standard
3.65367 0.290002 standard
3.65874 0.303875 standard
3.74483 0.170252 standard
3.75111 0.992807 standard
3.75323 1.00012 standard
3.75822 0.399837 standard
3.76433 0.122327 standard
3.80552 0.428921 standard
3.80813 0.398781 standard
3.81693 0.364199 standard
4.01767 0.407288 standard
4.02021 0.706509 standard
4.0228 0.424277 standard
4.11499 0.784925 standard
4.11786 0.751595 standard
3.64447 0.313608 standard
3.64882 0.36058 standard
3.65335 0.3156 standard
3.65758 0.331072 standard
3.74567 0.188064 standard
3.75115 0.945892 standard
3.75317 1.00038 standard
3.75782 0.403292 standard
3.76303 0.1313 standard
3.80645 0.437863 standard
3.80869 0.413859 standard
3.81563 0.380873 standard
3.81715 0.362885 standard
4.01792 0.428913 standard
4.02021 0.740311 standard
4.02252 0.442489 standard
4.11518 0.813405 standard
4.11757 0.785862 standard
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