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

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Download entry NMR-STAR

Download entry NMReDATA

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

4-Nitrocatechol

Simulation outputs:

InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01443
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
Note 1 None

Sample description:

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

Spin System Matrix

12 13 14
12 7.72 8.904 2.549
13 0 6.658 0
14 0 0 7.573

Spectra

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

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PPM Amplitude Peak Type
1.125e-06 standard
0.787143 standard
0.819181 standard
0.950027 standard
1.00009 standard
0.527198 standard
0.51043 standard
0.513305 standard
0.479251 standard
3.7125e-05 standard
0.292622 standard
0.426664 standard
1.0 standard
0.246496 standard
0.181942 standard
2.6125e-05 standard
0.515066 standard
0.673192 standard
1.0 standard
0.735975 standard
0.38655 standard
0.302719 standard
1.7125e-05 standard
0.62216 standard
0.754701 standard
0.751418 standard
1.0 standard
0.623197 standard
0.443823 standard
0.361931 standard
1.3125e-05 standard
0.649214 standard
0.771799 standard
0.779794 standard
1.0 standard
0.601045 standard
0.448312 standard
0.457791 standard
0.378901 standard
1.1125e-05 standard
0.669179 standard
0.782673 standard
0.802609 standard
1.0 standard
0.586663 standard
0.456952 standard
0.467585 standard
0.391894 standard
3.125e-06 standard
0.750076 standard
0.812154 standard
0.900732 standard
1.00002 standard
0.542144 standard
0.493609 standard
0.502754 standard
0.451254 standard
1.125e-06 standard
0.774829 standard
0.817136 standard
0.933422 standard
1.00005 standard
0.53246 standard
0.505626 standard
0.512025 standard
0.472153 standard
1.125e-06 standard
0.787065 standard
0.819109 standard
0.950026 standard
1.00009 standard
0.52721 standard
0.510444 standard
0.513313 standard
0.479256 standard
0.808834 standard
0.808835 standard
0.959331 standard
1.00001 standard
0.515215 standard
0.504645 standard
0.527271 standard
0.497863 standard
0.812473 standard
0.812473 standard
0.966376 standard
1.00024 standard
0.516518 standard
0.509607 standard
0.526127 standard
0.499349 standard
0.815248 standard
0.815249 standard
0.970845 standard
1.00002 standard
0.520713 standard
0.516305 standard
0.526197 standard
0.501466 standard
0.819273 standard
0.819273 standard
0.972404 standard
1.00002 standard
0.52083 standard
0.517459 standard
0.530692 standard
0.507135 standard
0.821686 standard
0.821686 standard
0.974065 standard
1.00012 standard
0.52125 standard
0.51898 standard
0.531452 standard
0.508348 standard
0.829512 standard
0.829512 standard
1.00022 standard
1.00023 standard
0.52206 standard
0.532596 standard
0.532583 standard
0.522036 standard
0.825228 standard
0.825228 standard
1.00026 standard
1.00027 standard
0.516078 standard
0.526855 standard
0.526844 standard
0.516058 standard
0.817963 standard
0.817965 standard
1.00023 standard
1.00024 standard
0.50955 standard
0.520613 standard
0.520605 standard
0.509532 standard
0.821704 standard
0.821704 standard
1.00086 standard
1.00087 standard
0.509545 standard
0.520944 standard
0.52743 standard
0.516592 standard
0.81459 standard
0.81459 standard
1.00074 standard
1.00074 standard
0.507791 standard
0.518866 standard
0.518863 standard
0.507783 standard
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