Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Homovanillic-acid

Simulation outputs:

InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00850
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
Note 1 None

Sample description:

Compound Type Concentration
Homovanillate 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 20 21
14 3.854 -11.5 -11.5 0 0 0 0 0
15 0 3.854 -11.5 0 0 0 0 0
16 0 0 3.854 0 0 0 0 0
17 0 0 0 6.86 8.082 0 0 0
18 0 0 0 0 6.764 2.006 0 0
19 0 0 0 0 0 6.933 0 0
20 0 0 0 0 0 0 3.444 -12.4
21 0 0 0 0 0 0 0 3.444

Spectra

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

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PPM Amplitude Peak Type
3.44424 0.666728 standard
3.85417 1.0 standard
6.75204 0.100294 standard
6.75483 0.10235 standard
6.77201 0.147489 standard
6.77484 0.14776 standard
6.85125 0.206946 standard
6.87139 0.140953 standard
6.93196 0.237509 standard
6.93475 0.23593 standard
3.44428 0.671299 standard
3.85416 1.0 standard
6.81887 0.593185 standard
6.92181 0.353602 standard
3.44425 0.668595 standard
3.85417 1.0 standard
6.66824 0.0432631 standard
6.82022 0.476181 standard
6.92811 0.316993 standard
3.44424 0.66782 standard
3.85417 1.0 standard
6.70286 0.0512711 standard
6.80594 0.322784 standard
6.82953 0.366559 standard
6.92718 0.3177 standard
3.44424 0.667601 standard
3.85417 1.0 standard
6.7099 0.0566621 standard
6.80075 0.280248 standard
6.83227 0.335535 standard
6.92583 0.312323 standard
3.44424 0.667263 standard
3.85417 1.0 standard
6.71605 0.0607491 standard
6.79715 0.252304 standard
6.83428 0.31435 standard
6.92608 0.294629 standard
3.44424 0.666826 standard
3.85417 1.0 standard
6.74335 0.0854023 standard
6.78349 0.176103 standard
6.84416 0.241679 standard
6.88448 0.118984 standard
6.93047 0.247603 standard
3.44424 0.666751 standard
3.85417 1.0 standard
6.75125 0.0965141 standard
6.77422 0.154141 standard
6.77801 0.156528 standard
6.84868 0.218737 standard
6.87554 0.132386 standard
6.93142 0.240475 standard
6.93496 0.236155 standard
3.44424 0.666728 standard
3.85417 1.0 standard
6.75204 0.100306 standard
6.75482 0.102361 standard
6.77201 0.14752 standard
6.77484 0.147791 standard
6.85125 0.20696 standard
6.87139 0.140948 standard
6.93196 0.237544 standard
6.93475 0.235965 standard
3.44424 0.666666 standard
3.85417 1.0 standard
6.75452 0.103498 standard
6.75701 0.105635 standard
6.7705 0.141798 standard
6.77299 0.140989 standard
6.85289 0.199996 standard
6.86902 0.146628 standard
6.93228 0.236575 standard
6.93451 0.235951 standard
3.44424 0.666688 standard
3.85417 1.0 standard
6.75625 0.106686 standard
6.75829 0.108595 standard
6.76958 0.139077 standard
6.77161 0.137929 standard
6.85398 0.195332 standard
6.86744 0.150624 standard
6.93244 0.235623 standard
6.93433 0.235348 standard
3.44424 0.666681 standard
3.85417 1.0 standard
6.75755 0.109075 standard
6.75925 0.110988 standard
6.76889 0.137306 standard
6.7706 0.135858 standard
6.85487 0.192069 standard
6.86635 0.153629 standard
6.93252 0.234324 standard
6.93421 0.23431 standard
3.44424 0.666692 standard
3.85417 1.0 standard
6.758 0.109975 standard
6.75958 0.111822 standard
6.76867 0.13646 standard
6.77024 0.135027 standard
6.85517 0.190682 standard
6.86595 0.154749 standard
6.93258 0.234536 standard
6.93415 0.234524 standard
3.44424 0.666679 standard
3.85417 1.0 standard
6.75849 0.111362 standard
6.75989 0.113121 standard
6.76845 0.136375 standard
6.76985 0.134985 standard
6.85546 0.189538 standard
6.86556 0.155825 standard
6.93267 0.235818 standard
6.93406 0.235809 standard
3.44424 0.666615 standard
3.85417 1.0 standard
6.75904 0.110891 standard
6.76047 0.112909 standard
6.76801 0.135671 standard
6.7692 0.134275 standard
6.85596 0.187554 standard
6.86496 0.157556 standard
6.93266 0.232162 standard
6.93407 0.232163 standard
3.44424 0.666677 standard
3.85417 1.0 standard
6.75948 0.113355 standard
6.76064 0.115132 standard
6.76773 0.132254 standard
6.76912 0.130521 standard
6.85626 0.186904 standard
6.86467 0.158481 standard
6.93279 0.235992 standard
6.93394 0.235987 standard
3.44424 0.666635 standard
3.85417 1.0 standard
6.75957 0.111121 standard
6.76091 0.113168 standard
6.76766 0.134059 standard
6.76878 0.132577 standard
6.8564 0.185702 standard
6.86447 0.159042 standard
6.93278 0.232842 standard
6.934 0.23309 standard
3.44424 0.66665 standard
3.85417 1.0 standard
6.76003 0.112202 standard
6.76123 0.11425 standard
6.76728 0.130934 standard
6.76848 0.129137 standard
6.85675 0.184676 standard
6.86407 0.160237 standard
6.93277 0.231006 standard
6.93396 0.231074 standard
3.44424 0.666625 standard
3.85417 1.0 standard
6.76087 0.117381 standard
6.76161 0.11889 standard
6.767 0.132844 standard
6.76775 0.131511 standard
6.85725 0.182381 standard
6.86348 0.162422 standard
6.93299 0.238353 standard
6.93374 0.238355 standard
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