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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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

D-alanine

Simulation outputs:

InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00726
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
Note 1 None

Sample description:

Compound Type Concentration
D-alanine Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

7 8 9 10
7 1.467 -12.5 -12.5 7.289
8 0 1.467 -12.5 7.289
9 0 0 1.467 7.289
10 0 0 0 3.768

Spectra

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

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PPM Amplitude Peak Type
1.00015 standard
0.999668 standard
0.087725 standard
0.251659 standard
0.251664 standard
0.087743 standard
0.847328 standard
1.0 standard
0.105724 standard
0.224653 standard
0.196693 standard
0.0676762 standard
0.898146 standard
1.0 standard
0.0984522 standard
0.235179 standard
0.216758 standard
0.0730902 standard
0.926151 standard
1.00001 standard
0.095473 standard
0.242645 standard
0.22776 standard
0.0763371 standard
0.930489 standard
1.0 standard
0.0944601 standard
0.242444 standard
0.230982 standard
0.077451 standard
0.940692 standard
1.00001 standard
0.0937184 standard
0.246081 standard
0.23339 standard
0.07836 standard
0.992333 standard
1.00001 standard
0.087486 standard
0.245941 standard
0.253813 standard
0.0875841 standard
1.00002 standard
1.00002 standard
0.0877558 standard
0.251087 standard
0.251386 standard
0.0877879 standard
1.00015 standard
0.999678 standard
0.087728 standard
0.251663 standard
0.251664 standard
0.087747 standard
0.998038 standard
1.00022 standard
0.0880481 standard
0.252345 standard
0.252063 standard
0.0879989 standard
1.00029 standard
1.00029 standard
0.087768 standard
0.251546 standard
0.251894 standard
0.0877459 standard
0.999871 standard
1.00001 standard
0.0876508 standard
0.25157 standard
0.251642 standard
0.0877151 standard
1.00025 standard
1.00024 standard
0.087793 standard
0.252215 standard
0.252215 standard
0.087793 standard
1.00028 standard
1.00028 standard
0.0877669 standard
0.251465 standard
0.252192 standard
0.0877769 standard
1.00001 standard
0.998534 standard
0.0876299 standard
0.251873 standard
0.251449 standard
0.087672 standard
1.00001 standard
0.994499 standard
0.0877252 standard
0.251898 standard
0.251387 standard
0.0876388 standard
1.00001 standard
1.00001 standard
0.0875948 standard
0.251836 standard
0.251305 standard
0.087641 standard
1.00001 standard
1.00001 standard
0.0876589 standard
0.251838 standard
0.251886 standard
0.0876589 standard
1.0 standard
1.00001 standard
0.0877331 standard
0.250491 standard
0.251968 standard
0.0878004 standard
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