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 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-Citrulline

Simulation outputs:

InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.03094
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
Note 1 Strong and weak coupling a little confusing, will come back to it.
Note 2 Oscar Li

Sample description:

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

Spin System Matrix

13 14 15 16 17 18 19
13 1.596 -11.362 1.844 16.975 7.922 6.16 0
14 0 1.528 6.293 1.603 5.874 7.653 0
15 0 0 1.879 -16.321 0 0 6.582
16 0 0 0 1.861 0 0 5.69
17 0 0 0 0 3.142 -14.081 0
18 0 0 0 0 0 3.129 0
19 0 0 0 0 0 0 3.745

Spectra

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

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PPM Amplitude Peak Type
0.0499065 standard
0.0878121 standard
0.119465 standard
0.222228 standard
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0.158875 standard
0.126336 standard
0.0604748 standard
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0.0545061 standard
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0.0371003 standard
0.0738351 standard
0.559625 standard
0.562429 standard
1.00003 standard
0.917072 standard
0.556735 standard
0.554311 standard
0.0679167 standard
0.0367039 standard
0.465956 standard
0.854966 standard
0.4662 standard
0.0380541 standard
0.0770411 standard
0.091563 standard
0.191533 standard
0.426244 standard
0.82044 standard
1.0 standard
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0.122155 standard
0.0138241 standard
0.535494 standard
0.358032 standard
1.0 standard
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0.356185 standard
0.500578 standard
0.209971 standard
0.0946682 standard
0.276013 standard
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0.466176 standard
0.289481 standard
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0.562741 standard
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0.206021 standard
0.148259 standard
0.536256 standard
1.0 standard
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0.347947 standard
0.523188 standard
0.227632 standard
0.100816 standard
0.290728 standard
0.237248 standard
0.266677 standard
0.425987 standard
0.421785 standard
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0.497735 standard
0.439832 standard
0.526369 standard
0.33303 standard
0.389682 standard
0.212984 standard
0.164602 standard
0.540496 standard
0.312736 standard
1.0 standard
0.577052 standard
0.349888 standard
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1.00001 standard
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0.010698 standard
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1.00001 standard
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0.119502 standard
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1.00001 standard
0.527261 standard
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0.0604108 standard
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1.00004 standard
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0.10768 standard
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0.0233333 standard
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1.00018 standard
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0.9722 standard
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0.523579 standard
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