Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

BMRB entry

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Pyridoxal-5-phosphate

Simulation outputs:

InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01525
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
Note 1 Additonal 31P couplings
Additional coupling constants
Spin Coupling constant
22 1.158
23 1.158
22 6.250
23 6.250

Sample description:

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

Spin System Matrix

17 18 19 20 21 22 23
17 2.46 -14.9 -14.9 0 0 0 0
18 0 2.46 -14.9 0 0 0 0
19 0 0 2.46 0 0 0 0
20 0 0 0 7.751 0 0 0
21 0 0 0 0 10.423 0 0
22 0 0 0 0 0 5.093 -12.4
23 0 0 0 0 0 0 5.093

Spectra

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

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PPM Amplitude Peak Type
-0.834115 1.125e-06 standard
2.45952 1.0 standard
5.085 0.43997 standard
5.10023 0.43997 standard
7.75061 0.444445 standard
10.4228 0.444443 standard
-0.998268 0.000102125 standard
2.45952 1.0 standard
5.01646 0.439956 standard
5.16874 0.439937 standard
7.75061 0.444444 standard
10.4228 0.444263 standard
-0.994599 4.5125e-05 standard
2.45952 1.0 standard
5.04186 0.439947 standard
5.14337 0.439942 standard
7.75061 0.444368 standard
10.4228 0.444291 standard
-0.99926 2.6125e-05 standard
2.45952 1.0 standard
5.05454 0.439947 standard
5.13068 0.439944 standard
7.75061 0.444435 standard
10.4228 0.444388 standard
-0.99073 2.0125e-05 standard
2.45952 1.0 standard
5.05877 0.43997 standard
5.12645 0.439969 standard
7.75061 0.444446 standard
10.4228 0.444411 standard
-0.98587 1.6125e-05 standard
2.45952 1.0 standard
5.06216 0.43997 standard
5.12307 0.439969 standard
7.75061 0.444441 standard
10.4228 0.444413 standard
-0.960082 4.125e-06 standard
2.45952 1.0 standard
5.07739 0.439875 standard
5.10784 0.439875 standard
7.75061 0.444346 standard
10.4228 0.444339 standard
-0.951056 2.125e-06 standard
2.45952 1.0 standard
5.08246 0.43997 standard
5.10277 0.43997 standard
7.75061 0.444445 standard
10.4228 0.444441 standard
-0.834016 1.125e-06 standard
2.45952 1.0 standard
5.085 0.439926 standard
5.10023 0.439926 standard
7.75061 0.444421 standard
10.4228 0.444419 standard
-0.932607 1.125e-06 standard
2.45952 1.0 standard
5.08652 0.439762 standard
5.09871 0.439762 standard
7.75061 0.444265 standard
10.4228 0.444265 standard
2.45952 1.0 standard
5.08754 0.439949 standard
5.09769 0.439948 standard
7.75061 0.444431 standard
10.4228 0.444431 standard
2.45952 1.0 standard
5.08826 0.439971 standard
5.09697 0.439971 standard
7.75061 0.444441 standard
10.4228 0.444441 standard
2.45952 1.0 standard
5.08855 0.439969 standard
5.09668 0.439969 standard
7.75061 0.444444 standard
10.4228 0.444444 standard
2.45952 1.0 standard
5.08881 0.43997 standard
5.09642 0.43997 standard
7.75061 0.444444 standard
10.4228 0.444443 standard
2.45952 1.0 standard
5.08923 0.439955 standard
5.096 0.439955 standard
7.75061 0.444437 standard
10.4228 0.444437 standard
2.45952 1.0 standard
5.08941 0.43997 standard
5.09582 0.43997 standard
7.75061 0.444444 standard
10.4228 0.444444 standard
2.45952 1.0 standard
5.08957 0.43997 standard
5.09566 0.43997 standard
7.75061 0.444444 standard
10.4228 0.444444 standard
2.45952 1.0 standard
5.08985 0.43997 standard
5.09538 0.43997 standard
7.75061 0.444444 standard
10.4228 0.444444 standard
2.45952 1.0 standard
5.09027 0.439971 standard
5.09496 0.439971 standard
7.75061 0.444444 standard
10.4228 0.444444 standard
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