Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulations:

Simulation overview

Simulation_2

Simulation_1

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)

D-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 400.13(MHz)
RMSD of the fit 0.02761
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
pKa 2.43
pKa 9.69
Note 1 None

Sample description:

Compound Type Concentration
D-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 19 17 18
13 1.887 -16.507 2.384 9.335 0 5.759 7.236
14 0 1.847 9.335 2.384 0 7.211 6.403
15 0 0 1.527 -11.908 6.082 0 0
16 0 0 0 1.594 6.004 0 0
19 0 0 0 0 3.743 0 0
17 0 0 0 0 0 3.126 -13.946
18 0 0 0 0 0 0 3.139

Spectra

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

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PPM Amplitude Peak Type
0.0520356 standard
0.0651225 standard
0.0712966 standard
0.0830684 standard
0.0994296 standard
0.184937 standard
0.163876 standard
0.220352 standard
0.200942 standard
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0.104753 standard
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0.113206 standard
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0.0421733 standard
0.0306218 standard
0.0221534 standard
0.0149688 standard
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0.0352551 standard
0.563402 standard
1.00004 standard
0.487009 standard
0.0368505 standard
0.017345 standard
0.325941 standard
0.629735 standard
0.325861 standard
0.149378 standard
0.201547 standard
0.387557 standard
0.814432 standard
0.964955 standard
1.0 standard
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0.198927 standard
0.142579 standard
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0.145103 standard
0.683668 standard
1.0 standard
0.417172 standard
0.0151791 standard
0.303253 standard
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0.303148 standard
0.0110411 standard
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0.424144 standard
0.267696 standard
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0.659947 standard
1.00001 standard
0.425264 standard
0.274876 standard
0.548489 standard
0.301165 standard
0.0117691 standard
0.151363 standard
0.169951 standard
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0.258516 standard
0.206246 standard
0.447397 standard
0.297672 standard
0.422123 standard
0.266583 standard
0.287038 standard
0.13073 standard
0.643239 standard
1.0 standard
0.418842 standard
0.262305 standard
0.537882 standard
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1.0 standard
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0.533397 standard
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0.0398601 standard
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0.106585 standard
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0.00616604 standard
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1.00006 standard
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1.00007 standard
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1.00002 standard
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1.0 standard
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1.0 standard
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1.0 standard
0.516269 standard
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