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)

Hexanoic-acid

Simulation outputs:

InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01625
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
Note 1
Note 2

Sample description:

Compound Type Concentration
Hexanoic 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

9 10 11 12 13 14 15 16 17 18 19
9 0.862 -12.5 -12.5 6.944 6.944 0 0 0 0 0 0
10 0 0.862 -12.5 6.944 6.944 0 0 0 0 0 0
11 0 0 0.862 6.944 6.944 0 0 0 0 0 0
12 0 0 0 1.297 -12.4 8.479 8.479 0 0 0 0
13 0 0 0 0 1.297 8.479 8.479 0 0 0 0
14 0 0 0 0 0 1.257 -12.4 7.358 7.358 0 0
15 0 0 0 0 0 0 1.257 7.358 7.358 0 0
16 0 0 0 0 0 0 0 1.537 -12.4 7.289 7.289
17 0 0 0 0 0 0 0 0 1.537 7.289 7.289
18 0 0 0 0 0 0 0 0 0 2.158 -12.4
19 0 0 0 0 0 0 0 0 0 0 2.158

Spectra

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

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PPM Amplitude Peak Type
0.512539 standard
1.0 standard
0.512549 standard
0.00207012 standard
0.003087 standard
0.0192441 standard
0.0237397 standard
0.0589361 standard
0.113044 standard
0.2305 standard
0.224631 standard
0.211871 standard
0.248822 standard
0.170713 standard
0.0630309 standard
0.0346694 standard
0.0205821 standard
0.0124522 standard
0.075188 standard
0.2594 standard
0.385761 standard
0.268734 standard
0.0789996 standard
0.331885 standard
0.625387 standard
0.319306 standard
0.508343 standard
1.0 standard
0.623462 standard
0.742432 standard
0.318321 standard
0.227346 standard
0.30052 standard
0.474568 standard
0.147445 standard
0.512588 standard
1.0 standard
0.531393 standard
0.154736 standard
0.538357 standard
0.622105 standard
0.253894 standard
0.263872 standard
0.181388 standard
0.0674681 standard
0.330007 standard
0.501592 standard
0.175338 standard
0.513319 standard
1.0 standard
0.515466 standard
0.0442481 standard
0.154502 standard
0.474356 standard
0.538979 standard
0.240378 standard
0.266673 standard
0.184204 standard
0.0662161 standard
0.356061 standard
0.530988 standard
0.205404 standard
0.513115 standard
1.0 standard
0.514741 standard
0.0410181 standard
0.153402 standard
0.464556 standard
0.509644 standard
0.173208 standard
0.170603 standard
0.203964 standard
0.260602 standard
0.188921 standard
0.067012 standard
0.00783313 standard
0.360605 standard
0.539565 standard
0.21787 standard
0.513031 standard
1.0 standard
0.514149 standard
0.0184011 standard
0.0396952 standard
0.150699 standard
0.464084 standard
0.496272 standard
0.181002 standard
0.218226 standard
0.270125 standard
0.198574 standard
0.0667753 standard
0.361741 standard
0.550594 standard
0.230009 standard
0.512693 standard
1.0 standard
0.51286 standard
0.00331113 standard
0.00374 standard
0.0132722 standard
0.042776 standard
0.123924 standard
0.296161 standard
0.437623 standard
0.422772 standard
0.235562 standard
0.088852 standard
0.0266701 standard
0.0165512 standard
0.0651236 standard
0.202379 standard
0.306459 standard
0.212652 standard
0.062799 standard
0.35781 standard
0.619352 standard
0.291604 standard
0.512595 standard
1.0 standard
0.512644 standard
0.00241713 standard
0.00292212 standard
0.0141099 standard
0.0456618 standard
0.122785 standard
0.259596 standard
0.400377 standard
0.18325 standard
0.0725484 standard
0.024023 standard
0.010495 standard
0.00705813 standard
0.0661563 standard
0.220212 standard
0.331468 standard
0.233755 standard
0.0698599 standard
0.348886 standard
0.628048 standard
0.309284 standard
0.512558 standard
1.0 standard
0.512578 standard
0.00217413 standard
0.00265912 standard
0.00291713 standard
0.0167547 standard
0.0516014 standard
0.125146 standard
0.248853 standard
0.28872 standard
0.298678 standard
0.173025 standard
0.0690805 standard
0.0291073 standard
0.011702 standard
0.0699319 standard
0.238577 standard
0.361066 standard
0.254691 standard
0.076207 standard
0.340762 standard
0.628897 standard
0.316485 standard
0.512539 standard
1.0 standard
0.51255 standard
0.00207012 standard
0.003086 standard
0.0192656 standard
0.0237343 standard
0.0588481 standard
0.1131 standard
0.230415 standard
0.224688 standard
0.211805 standard
0.248784 standard
0.170721 standard
0.0630438 standard
0.0346496 standard
0.02058 standard
0.0124493 standard
0.075161 standard
0.259331 standard
0.386377 standard
0.268698 standard
0.0791746 standard
0.331828 standard
0.62555 standard
0.319223 standard
0.512527 standard
1.0 standard
0.512533 standard
0.00204512 standard
0.00332225 standard
0.0227269 standard
0.0258282 standard
0.0702653 standard
0.112281 standard
0.0942295 standard
0.224747 standard
0.228114 standard
0.195175 standard
0.160704 standard
0.225093 standard
0.170097 standard
0.0622601 standard
0.0422287 standard
0.0206141 standard
0.014107 standard
0.0800726 standard
0.274493 standard
0.40533 standard
0.276992 standard
0.0794645 standard
0.323467 standard
0.617953 standard
0.319963 standard
0.512523 standard
1.0 standard
0.512526 standard
0.00205813 standard
0.003578 standard
0.0257103 standard
0.0289962 standard
0.120185 standard
0.108814 standard
0.22315 standard
0.200619 standard
0.10014 standard
0.100346 standard
0.0976112 standard
0.158515 standard
0.134609 standard
0.223289 standard
0.170925 standard
0.0644469 standard
0.0495924 standard
0.0205336 standard
0.0155427 standard
0.0822222 standard
0.282822 standard
0.416672 standard
0.284065 standard
0.0797423 standard
0.316992 standard
0.608062 standard
0.314668 standard
0.512516 standard
1.0 standard
0.512519 standard
0.00207012 standard
0.00370304 standard
0.0275147 standard
0.0306633 standard
0.123749 standard
0.224914 standard
0.196722 standard
0.105894 standard
0.146406 standard
0.129699 standard
0.220719 standard
0.172444 standard
0.0675759 standard
0.0534442 standard
0.0208513 standard
0.0163841 standard
0.0828946 standard
0.28686 standard
0.419641 standard
0.285341 standard
0.0796064 standard
0.314026 standard
0.602709 standard
0.312088 standard
0.512507 standard
1.0 standard
0.51251 standard
0.00208313 standard
0.00381504 standard
0.0288585 standard
0.0319327 standard
0.127017 standard
0.227035 standard
0.195907 standard
0.101721 standard
0.143479 standard
0.126158 standard
0.220586 standard
0.174937 standard
0.0708445 standard
0.0572495 standard
0.0212068 standard
0.017229 standard
0.0843639 standard
0.288548 standard
0.4215 standard
0.285951 standard
0.0795638 standard
0.311202 standard
0.59714 standard
0.310524 standard
0.51251 standard
1.0 standard
0.512512 standard
0.00212425 standard
0.00410104 standard
0.031816 standard
0.0350743 standard
0.136167 standard
0.232845 standard
0.19602 standard
0.0742395 standard
0.0744442 standard
0.0571399 standard
0.142175 standard
0.116542 standard
0.221863 standard
0.181377 standard
0.0771322 standard
0.0220017 standard
0.0842546 standard
0.291339 standard
0.423249 standard
0.285774 standard
0.0794788 standard
0.306702 standard
0.590011 standard
0.306282 standard
0.512503 standard
1.0 standard
0.512505 standard
0.002141 standard
0.00424112 standard
0.0361682 standard
0.140701 standard
0.237365 standard
0.196173 standard
0.0722067 standard
0.045976 standard
0.140274 standard
0.113994 standard
0.222131 standard
0.183773 standard
0.080124 standard
0.0224015 standard
0.0847439 standard
0.289591 standard
0.425051 standard
0.289791 standard
0.0799027 standard
0.303845 standard
0.584643 standard
0.303323 standard
0.512513 standard
1.0 standard
0.512514 standard
0.00215213 standard
0.004345 standard
0.037208 standard
0.146114 standard
0.238995 standard
0.197728 standard
0.0707306 standard
0.0422947 standard
0.141432 standard
0.111683 standard
0.225852 standard
0.188385 standard
0.0835579 standard
0.0229803 standard
0.0839635 standard
0.289057 standard
0.424204 standard
0.288916 standard
0.079558 standard
0.301555 standard
0.580288 standard
0.301078 standard
0.512488 standard
1.0 standard
0.512489 standard
0.00218804 standard
0.0394405 standard
0.151796 standard
0.245306 standard
0.197987 standard
0.0681448 standard
0.0407588 standard
0.141542 standard
0.107971 standard
0.228767 standard
0.194218 standard
0.0889282 standard
0.0239056 standard
0.0831114 standard
0.288316 standard
0.422523 standard
0.286738 standard
0.0794426 standard
0.297771 standard
0.573688 standard
0.297767 standard
0.512499 standard
1.0 standard
0.5125 standard
0.002256 standard
0.0438384 standard
0.165162 standard
0.25615 standard
0.203398 standard
0.0670258 standard
0.00851403 standard
0.0382341 standard
0.140763 standard
0.231167 standard
0.202547 standard
0.0983034 standard
0.0257556 standard
0.081766 standard
0.283713 standard
0.41629 standard
0.28398 standard
0.0794263 standard
0.29497 standard
0.566545 standard
0.294972 standard
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