Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

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)

L-lysine

Simulation outputs:

InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01182
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Note 1 see 43 @ 500MHz

Sample description:

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

Spin System Matrix

19 15 16 11 12 13 14 17 18
19 3.748 6.369 5.58 0 0 0 0 0 0
15 0 1.883 -19.821 11.652 4.66 0 0 0 0
16 0 0 1.912 4.66 11.652 0 0 0 0
11 0 0 0 1.501 -13.131 10.035 5.218 0 0
12 0 0 0 0 1.434 5.218 10.035 0 0
13 0 0 0 0 0 1.713 -15.088 7.589 7.589
14 0 0 0 0 0 0 1.723 7.589 7.589
17 0 0 0 0 0 0 0 3.012 -16.0
18 0 0 0 0 0 0 0 0 3.012

Spectra

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

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PPM Amplitude Peak Type
0.0213794 standard
0.0428067 standard
0.0386134 standard
0.0353631 standard
0.075063 standard
0.0645051 standard
0.0676399 standard
0.099634 standard
0.0939809 standard
0.105869 standard
0.109367 standard
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0.110433 standard
0.0845388 standard
0.077904 standard
0.0695225 standard
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0.0968044 standard
0.11246 standard
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0.100325 standard
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0.0406905 standard
0.0559754 standard
0.0297716 standard
0.00271225 standard
0.00535909 standard
0.0133367 standard
0.0132803 standard
0.125097 standard
0.374124 standard
0.476598 standard
0.294029 standard
0.086911 standard
0.0890166 standard
0.0120015 standard
0.0046016 standard
0.020242 standard
0.042084 standard
0.0320535 standard
0.0354066 standard
0.128933 standard
0.0547326 standard
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0.326702 standard
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0.28959 standard
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1.00058 standard
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1.0 standard
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0.163084 standard
0.0280851 standard
0.063201 standard
0.0692622 standard
0.151755 standard
0.303375 standard
0.456668 standard
1.0 standard
0.869819 standard
0.737862 standard
0.842908 standard
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0.47402 standard
0.18919 standard
0.57123 standard
0.950001 standard
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0.0360374 standard
0.0651102 standard
0.100856 standard
0.19496 standard
0.369247 standard
0.254147 standard
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0.467348 standard
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0.537132 standard
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0.695733 standard
0.43429 standard
0.387381 standard
0.190523 standard
0.636455 standard
1.0 standard
0.416577 standard
0.377604 standard
0.599194 standard
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1.00001 standard
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1.00001 standard
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1.00003 standard
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1.00018 standard
0.509 standard
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0.112343 standard
0.0992474 standard
0.100569 standard
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0.0406599 standard
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0.0297735 standard
0.00271316 standard
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0.476645 standard
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1.0 standard
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0.0106009 standard
0.019359 standard
0.0248322 standard
0.0893709 standard
0.131551 standard
0.183093 standard
0.240375 standard
0.232771 standard
0.211307 standard
0.211258 standard
0.231578 standard
0.241693 standard
0.173433 standard
0.13042 standard
0.0833438 standard
0.023862 standard
0.00982056 standard
0.0374706 standard
0.0529157 standard
0.0512104 standard
0.071208 standard
0.0599064 standard
0.107935 standard
0.0663075 standard
0.135222 standard
0.136574 standard
0.192896 standard
0.143672 standard
0.145607 standard
0.172757 standard
0.184477 standard
0.180879 standard
0.176541 standard
0.0660561 standard
0.1086 standard
0.0728642 standard
0.068346 standard
0.0693076 standard
0.0365717 standard
0.508661 standard
1.0 standard
0.50633 standard
0.25912 standard
0.444022 standard
0.259243 standard
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