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)

2'-Deoxyguanosine 5'-monophosphate

Simulation outputs:

InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01613
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Note 1 Oscar Li

Sample description:

Compound Type Concentration
2'-Deoxyguanosine 5'-monophosphate Solute Saturatedn/a
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

24 25 26 27 28 29 30 31
24 2.53 -13.554 0 0 0 3.588 0 6.594
25 0 2.763 0 0 0 6.183 0 7.338
26 0 0 3.959 -12.4 0 0 2.292 0
27 0 0 0 3.959 0 0 2.296 0
28 0 0 0 0 8.129 0 0 0
29 0 0 0 0 0 4.704 3.299 0
30 0 0 0 0 0 0 4.224 0
31 0 0 0 0 0 0 0 6.246

Spectra

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

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PPM Amplitude Peak Type
0.107494 standard
0.12108 standard
0.12383 standard
0.125 standard
0.144009 standard
0.148268 standard
0.145792 standard
0.129221 standard
0.120221 standard
0.1923 standard
0.215329 standard
0.160407 standard
0.0997312 standard
0.991997 standard
1.00031 standard
0.349652 standard
0.35094 standard
0.137199 standard
0.24973 standard
0.250531 standard
0.248679 standard
0.137058 standard
0.214707 standard
0.378777 standard
0.21449 standard
0.799737 standard
0.0186491 standard
0.0313201 standard
0.0345461 standard
0.224579 standard
0.265057 standard
0.283366 standard
0.406603 standard
0.296113 standard
0.22405 standard
0.0421841 standard
0.033962 standard
0.780073 standard
1.0 standard
0.24773 standard
0.344835 standard
0.320947 standard
0.159149 standard
0.237212 standard
0.19849 standard
0.099689 standard
0.207482 standard
0.361971 standard
0.1739 standard
0.705275 standard
0.0324612 standard
0.04563 standard
0.0482113 standard
0.194728 standard
0.342554 standard
0.28291 standard
0.431737 standard
0.207203 standard
0.0595981 standard
0.0443743 standard
0.845166 standard
1.0 standard
0.340853 standard
0.327032 standard
0.146866 standard
0.236962 standard
0.21577 standard
0.21472 standard
0.111019 standard
0.210374 standard
0.372711 standard
0.186814 standard
0.737726 standard
0.045202 standard
0.0584974 standard
0.0607954 standard
0.183168 standard
0.210303 standard
0.276884 standard
0.237503 standard
0.270523 standard
0.205479 standard
0.0762923 standard
0.053095 standard
0.881438 standard
1.0 standard
0.340971 standard
0.330915 standard
0.142947 standard
0.239481 standard
0.219502 standard
0.223962 standard
0.11665 standard
0.206946 standard
0.375401 standard
0.197909 standard
0.753462 standard
0.05182 standard
0.064671 standard
0.066931 standard
0.088235 standard
0.1825 standard
0.200823 standard
0.215032 standard
0.319646 standard
0.256613 standard
0.204334 standard
0.083497 standard
0.057468 standard
0.893954 standard
1.0 standard
0.341304 standard
0.332685 standard
0.141711 standard
0.241232 standard
0.224251 standard
0.228722 standard
0.119688 standard
0.205948 standard
0.375445 standard
0.201521 standard
0.75866 standard
0.0566331 standard
0.0694272 standard
0.0717116 standard
0.0902041 standard
0.178819 standard
0.194039 standard
0.200054 standard
0.236975 standard
0.249675 standard
0.205803 standard
0.090686 standard
0.0610963 standard
0.904156 standard
1.0 standard
0.341913 standard
0.334489 standard
0.141303 standard
0.243285 standard
0.228881 standard
0.231936 standard
0.121436 standard
0.206898 standard
0.375806 standard
0.202901 standard
0.763133 standard
0.0839091 standard
0.0969081 standard
0.099456 standard
0.106979 standard
0.160056 standard
0.16737 standard
0.166504 standard
0.147236 standard
0.138851 standard
0.218733 standard
0.209324 standard
0.127906 standard
0.079872 standard
0.951612 standard
1.00001 standard
0.345652 standard
0.342267 standard
0.137247 standard
0.244355 standard
0.241941 standard
0.243306 standard
0.130749 standard
0.210044 standard
0.376835 standard
0.210114 standard
0.782842 standard
0.095089 standard
0.108393 standard
0.111066 standard
0.115239 standard
0.152065 standard
0.157663 standard
0.155964 standard
0.138417 standard
0.129233 standard
0.205582 standard
0.212019 standard
0.144469 standard
0.0891435 standard
0.966929 standard
1.00006 standard
0.350532 standard
0.341928 standard
0.136243 standard
0.246677 standard
0.247094 standard
0.245921 standard
0.133858 standard
0.211978 standard
0.378782 standard
0.211979 standard
0.789974 standard
0.10086 standard
0.114465 standard
0.117145 standard
0.119489 standard
0.147622 standard
0.152396 standard
0.150219 standard
0.133463 standard
0.124366 standard
0.200627 standard
0.213056 standard
0.152894 standard
0.0940299 standard
0.975238 standard
1.0 standard
0.350181 standard
0.344834 standard
0.135491 standard
0.246914 standard
0.247034 standard
0.247367 standard
0.13574 standard
0.212525 standard
0.379893 standard
0.212669 standard
0.792302 standard
0.104851 standard
0.118616 standard
0.121397 standard
0.123089 standard
0.145839 standard
0.149996 standard
0.147845 standard
0.131601 standard
0.122036 standard
0.197883 standard
0.214851 standard
0.157072 standard
0.0976046 standard
0.98974 standard
1.0 standard
0.348522 standard
0.348979 standard
0.13694 standard
0.248826 standard
0.248879 standard
0.248825 standard
0.136937 standard
0.214259 standard
0.380581 standard
0.21426 standard
0.798559 standard
0.107416 standard
0.120999 standard
0.123745 standard
0.124916 standard
0.143914 standard
0.148174 standard
0.145697 standard
0.129132 standard
0.120135 standard
0.192177 standard
0.215169 standard
0.160298 standard
0.0996562 standard
0.991488 standard
1.00031 standard
0.349536 standard
0.351341 standard
0.136551 standard
0.249387 standard
0.250339 standard
0.2485 standard
0.136964 standard
0.214548 standard
0.378509 standard
0.214331 standard
0.799122 standard
0.109293 standard
0.123511 standard
0.126224 standard
0.12704 standard
0.14326 standard
0.146836 standard
0.144552 standard
0.128294 standard
0.11913 standard
0.195022 standard
0.216025 standard
0.163653 standard
0.101414 standard
1.0002 standard
1.0002 standard
0.350043 standard
0.35221 standard
0.136907 standard
0.250918 standard
0.252373 standard
0.250072 standard
0.137916 standard
0.21536 standard
0.380993 standard
0.21536 standard
0.8028 standard
0.109753 standard
0.123932 standard
0.126293 standard
0.126759 standard
0.142197 standard
0.145186 standard
0.142835 standard
0.127374 standard
0.117983 standard
0.189079 standard
0.215408 standard
0.16353 standard
0.101586 standard
0.999253 standard
1.00001 standard
0.350935 standard
0.347996 standard
0.135982 standard
0.249655 standard
0.249539 standard
0.248731 standard
0.137041 standard
0.214446 standard
0.381108 standard
0.214719 standard
0.799575 standard
0.10971 standard
0.124416 standard
0.127039 standard
0.127213 standard
0.141713 standard
0.144805 standard
0.142447 standard
0.126748 standard
0.117298 standard
0.188112 standard
0.215 standard
0.167729 standard
0.102002 standard
0.999219 standard
1.0 standard
0.348638 standard
0.351756 standard
0.137032 standard
0.247869 standard
0.250207 standard
0.248836 standard
0.135895 standard
0.214386 standard
0.38302 standard
0.214386 standard
0.798689 standard
0.112176 standard
0.126846 standard
0.129143 standard
0.129256 standard
0.141872 standard
0.145289 standard
0.143373 standard
0.127068 standard
0.117374 standard
0.19003 standard
0.217176 standard
0.172399 standard
0.103676 standard
1.00042 standard
1.00042 standard
0.349817 standard
0.355554 standard
0.137979 standard
0.25193 standard
0.252935 standard
0.25193 standard
0.137978 standard
0.216114 standard
0.379178 standard
0.216114 standard
0.806026 standard
0.11145 standard
0.125524 standard
0.1282 standard
0.128193 standard
0.140188 standard
0.143329 standard
0.14097 standard
0.125425 standard
0.116091 standard
0.18933 standard
0.215246 standard
0.168875 standard
0.103362 standard
1.00039 standard
1.00039 standard
0.347511 standard
0.353421 standard
0.136855 standard
0.250033 standard
0.249858 standard
0.250033 standard
0.136855 standard
0.214561 standard
0.387321 standard
0.214561 standard
0.799127 standard
0.112771 standard
0.127601 standard
0.130701 standard
0.130501 standard
0.142043 standard
0.145308 standard
0.142463 standard
0.126163 standard
0.117441 standard
0.188258 standard
0.217842 standard
0.16881 standard
0.104964 standard
1.00069 standard
0.999595 standard
0.356373 standard
0.355512 standard
0.138639 standard
0.250798 standard
0.253501 standard
0.252519 standard
0.13887 standard
0.217195 standard
0.38975 standard
0.217196 standard
0.809948 standard
0.113561 standard
0.127275 standard
0.129505 standard
0.12958 standard
0.140058 standard
0.143603 standard
0.141261 standard
0.125068 standard
0.115826 standard
0.190981 standard
0.216351 standard
0.167801 standard
0.104719 standard
1.00003 standard
1.00003 standard
0.353727 standard
0.353727 standard
0.137423 standard
0.249161 standard
0.253343 standard
0.249161 standard
0.137423 standard
0.215681 standard
0.381374 standard
0.215681 standard
0.803232 standard
0.114139 standard
0.12896 standard
0.131597 standard
0.131003 standard
0.139805 standard
0.142781 standard
0.140373 standard
0.124429 standard
0.115309 standard
0.186619 standard
0.217128 standard
0.171605 standard
0.105762 standard
1.00014 standard
1.00014 standard
0.351153 standard
0.356088 standard
0.137117 standard
0.25148 standard
0.24986 standard
0.25148 standard
0.137117 standard
0.215939 standard
0.391448 standard
0.216413 standard
0.805724 standard
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