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)

Adipic-acid

Simulation outputs:

InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00740
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Note 1 None

Sample description:

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

Spin System Matrix

11 12 13 14 15 16 17 18
11 1.538 -12.4 5.048 9.448 0 0 7.723 8.25
12 0 1.538 7.251 4.347 0 0 9.23 4.87
13 0 0 1.538 -12.4 7.008 6.17 0 0
14 0 0 0 1.538 6.865 6.455 0 0
15 0 0 0 0 2.183 -14.698 0 0
16 0 0 0 0 0 2.183 0 0
17 0 0 0 0 0 0 2.183 -13.397
18 0 0 0 0 0 0 0 2.183

Spectra

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

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PPM Amplitude Peak Type
0.385115 standard
0.571828 standard
1.0 standard
0.573419 standard
0.390524 standard
0.414735 standard
0.945745 standard
0.0219002 standard
0.812287 standard
0.687313 standard
0.656405 standard
0.249694 standard
0.150776 standard
0.652666 standard
1.0 standard
0.349397 standard
0.540936 standard
0.945686 standard
0.676612 standard
0.543527 standard
0.0552991 standard
0.574825 standard
1.0 standard
0.319717 standard
0.563553 standard
1.00001 standard
0.660449 standard
0.506451 standard
0.0415533 standard
0.537991 standard
0.996123 standard
0.323514 standard
0.561799 standard
1.0 standard
0.644204 standard
0.486366 standard
0.037 standard
0.517363 standard
0.98535 standard
0.325958 standard
0.560591 standard
1.0 standard
0.631784 standard
0.472475 standard
0.034347 standard
0.502043 standard
0.978621 standard
0.354778 standard
0.562238 standard
1.00002 standard
0.59183 standard
0.423735 standard
0.0258031 standard
0.44719 standard
0.951706 standard
0.371878 standard
0.567247 standard
1.0001 standard
0.58121 standard
0.405937 standard
0.429543 standard
0.945884 standard
0.380173 standard
0.571544 standard
1.00001 standard
0.576677 standard
0.397264 standard
0.421701 standard
0.947733 standard
0.02155 standard
0.384606 standard
0.571882 standard
1.0 standard
0.573331 standard
0.390528 standard
0.414528 standard
0.945775 standard
0.0218891 standard
0.387196 standard
0.573005 standard
1.00019 standard
0.573825 standard
0.389638 standard
0.413209 standard
0.948324 standard
0.411121 standard
0.386826 standard
0.572209 standard
1.0004 standard
0.572361 standard
0.388017 standard
0.410654 standard
0.946128 standard
0.410653 standard
0.388684 standard
0.573111 standard
1.00032 standard
0.571091 standard
0.388436 standard
0.410457 standard
0.946813 standard
0.412829 standard
0.388243 standard
0.57144 standard
1.00019 standard
0.572498 standard
0.388381 standard
0.411871 standard
0.947153 standard
0.411948 standard
0.387822 standard
0.574039 standard
1.00016 standard
0.572363 standard
0.388839 standard
0.411724 standard
0.946219 standard
0.413922 standard
0.387941 standard
0.57168 standard
1.00011 standard
0.568832 standard
0.388774 standard
0.412654 standard
0.946364 standard
0.414286 standard
0.388254 standard
0.577161 standard
1.00011 standard
0.573859 standard
0.388116 standard
0.413418 standard
0.94931 standard
0.411315 standard
0.387523 standard
0.572259 standard
1.00001 standard
0.573319 standard
0.387496 standard
0.412955 standard
0.947343 standard
0.409094 standard
0.385616 standard
0.569897 standard
1.00001 standard
0.568478 standard
0.385707 standard
0.411039 standard
0.943366 standard
0.408743 standard
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