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)

1,3-Diaminopropane

Simulation outputs:

InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01815
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
Note 1 Oscar Li

Sample description:

Compound Type Concentration
1,3-diaminopropane Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

6 7 8 9 10 11
6 2.078 -14.992 9.034 11.425 9.034 11.425
7 0 2.078 2.639 8.009 2.639 8.009
8 0 0 3.105 -14.992 0 0
9 0 0 0 3.105 0 0
10 0 0 0 0 3.105 -14.992
11 0 0 0 0 0 3.105

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
2.02397 0.00569624 standard
2.0411 0.0115563 standard
2.04907 0.0504896 standard
2.0542 0.0604465 standard
2.06432 0.264605 standard
2.07738 0.41555 standard
2.09028 0.270924 standard
2.10108 0.0611207 standard
2.10528 0.05498 standard
2.11372 0.0117332 standard
2.13043 0.00576208 standard
3.06743 0.012188 standard
3.09209 0.650849 standard
3.10504 1.00003 standard
3.11793 0.626054 standard
3.14266 0.0119374 standard
1.58841 0.0306451 standard
1.74473 0.0760411 standard
1.84868 0.146028 standard
1.90759 0.173574 standard
2.06272 0.361859 standard
2.2418 0.399077 standard
2.3942 0.184824 standard
2.54487 0.0531181 standard
2.59456 0.0621471 standard
2.94523 0.961865 standard
3.13084 1.0 standard
3.2841 0.380686 standard
1.76338 0.0320073 standard
1.93011 0.15866 standard
1.94985 0.15444 standard
2.06488 0.343541 standard
2.19372 0.317917 standard
2.30816 0.126082 standard
2.43169 0.0219301 standard
2.55771 0.019844 standard
2.75147 0.0214971 standard
2.98886 0.764438 standard
3.11904 1.0 standard
3.2329 0.390152 standard
1.66161 0.00405112 standard
1.84714 0.034922 standard
1.90551 0.0516653 standard
1.96968 0.175459 standard
2.06913 0.357629 standard
2.16642 0.299463 standard
2.25415 0.100135 standard
2.34758 0.0168821 standard
2.45024 0.0130391 standard
2.8335 0.0173391 standard
3.0148 0.730994 standard
3.1122 1.0 standard
3.20343 0.433559 standard
1.70912 0.00414113 standard
1.87442 0.036153 standard
1.92389 0.051476 standard
1.9825 0.182515 standard
2.07061 0.363371 standard
2.15675 0.295506 standard
2.23458 0.091436 standard
2.31793 0.0159711 standard
2.41215 0.0114931 standard
2.86226 0.0164021 standard
3.02395 0.724015 standard
3.11052 1.0 standard
3.1928 0.452272 standard
1.74691 0.00421313 standard
1.89589 0.0371894 standard
1.93897 0.051583 standard
1.99248 0.1889 standard
2.07169 0.368156 standard
2.14893 0.293014 standard
2.21857 0.0854871 standard
2.22901 0.083402 standard
2.29392 0.0153771 standard
2.38086 0.010499 standard
2.88547 0.0157411 standard
3.03147 0.71837 standard
3.10938 1.0 standard
3.18413 0.46762 standard
1.91483 0.00468325 standard
1.98971 0.0434619 standard
2.00769 0.0547336 standard
2.03627 0.227665 standard
2.07572 0.402493 standard
2.11402 0.289574 standard
2.14814 0.0697266 standard
2.15817 0.0648011 standard
2.18522 0.0137921 standard
2.23377 0.007442 standard
2.99329 0.0133072 standard
3.06704 0.692803 standard
3.10597 1.00001 standard
3.14436 0.555713 standard
1.96963 0.004964 standard
2.01976 0.0463728 standard
2.03084 0.0566771 standard
2.05051 0.244273 standard
2.07672 0.410876 standard
2.1024 0.282176 standard
2.12459 0.0658116 standard
2.13224 0.0599824 standard
2.15017 0.013594 standard
2.18254 0.00676262 standard
3.03018 0.0128662 standard
3.07945 0.675522 standard
3.10536 1.00004 standard
3.13111 0.59067 standard
1.99696 0.00500462 standard
2.03448 0.0478799 standard
2.04246 0.0583911 standard
2.05745 0.25194 standard
2.07709 0.414661 standard
2.0964 0.278636 standard
2.11282 0.0642249 standard
2.11893 0.0578001 standard
2.1322 0.013215 standard
2.15658 0.00646716 standard
3.04873 0.0126564 standard
3.08574 0.664211 standard
3.10514 1.00002 standard
3.12451 0.608616 standard
3.16161 0.0116542 standard
2.01319 0.00536306 standard
2.04325 0.0497713 standard
2.04946 0.0593088 standard
2.06163 0.257534 standard
2.07729 0.415239 standard
2.09273 0.275434 standard
2.10574 0.0618803 standard
2.11078 0.0553591 standard
2.12102 0.0122502 standard
2.14093 0.00611801 standard
3.05992 0.0123771 standard
3.08953 0.656396 standard
3.10505 1.00005 standard
3.12055 0.619348 standard
3.15023 0.01169 standard
2.02397 0.00569814 standard
2.0411 0.0115602 standard
2.04907 0.0504966 standard
2.0542 0.0604585 standard
2.06432 0.264642 standard
2.07738 0.414479 standard
2.09028 0.27093 standard
2.10108 0.0611276 standard
2.10528 0.054985 standard
2.11372 0.0117362 standard
2.13043 0.00576307 standard
3.06742 0.012196 standard
3.09207 0.651522 standard
3.10504 1.00003 standard
3.11795 0.627628 standard
3.14268 0.0119472 standard
2.0317 0.00573153 standard
2.04586 0.0122905 standard
2.05322 0.0520564 standard
2.05745 0.0605585 standard
2.06627 0.265452 standard
2.07742 0.417104 standard
2.08849 0.26975 standard
2.09768 0.060598 standard
2.10145 0.053216 standard
2.10894 0.0122888 standard
2.123 0.00575653 standard
3.07282 0.0121403 standard
3.09389 0.650442 standard
3.105 1.00004 standard
3.11607 0.630896 standard
3.13733 0.0119902 standard
2.03477 0.00574492 standard
2.04806 0.0123516 standard
2.05478 0.0518677 standard
2.05885 0.0606107 standard
2.067 0.268167 standard
2.07746 0.418175 standard
2.08779 0.270893 standard
2.0964 0.0607983 standard
2.09988 0.0534379 standard
2.10687 0.0123014 standard
2.11993 0.00577901 standard
3.07496 0.01217 standard
3.09463 0.650155 standard
3.10498 1.00015 standard
3.11531 0.633966 standard
3.13514 0.0120346 standard
2.03744 0.00571145 standard
2.04986 0.0122202 standard
2.05627 0.0517485 standard
2.06003 0.0604385 standard
2.06768 0.265624 standard
2.07745 0.415249 standard
2.08714 0.269453 standard
2.09521 0.060419 standard
2.0985 0.0530377 standard
2.10505 0.0122736 standard
2.11736 0.00573544 standard
3.0768 0.0120899 standard
3.09525 0.647501 standard
3.10499 1.00011 standard
3.11465 0.631687 standard
3.13324 0.0119721 standard
2.0419 0.00569082 standard
2.05296 0.0122621 standard
2.05863 0.0514743 standard
2.06201 0.0601476 standard
2.06882 0.265848 standard
2.07752 0.414466 standard
2.08613 0.267124 standard
2.09322 0.060535 standard
2.09614 0.0530654 standard
2.10199 0.0121829 standard
2.1129 0.00572952 standard
3.07992 0.012044 standard
3.09634 0.645102 standard
3.10495 1.00017 standard
3.11358 0.630961 standard
3.13007 0.01196 standard
2.04378 0.00571243 standard
2.05424 0.012262 standard
2.05961 0.0516782 standard
2.0628 0.060326 standard
2.06926 0.265373 standard
2.07752 0.416268 standard
2.08565 0.268422 standard
2.09243 0.0607663 standard
2.09515 0.0533972 standard
2.10071 0.0122196 standard
2.11112 0.00573343 standard
3.08124 0.0121075 standard
3.09678 0.646865 standard
3.10497 1.0004 standard
3.11312 0.631299 standard
3.12876 0.0119906 standard
2.04546 0.00573963 standard
2.05543 0.012371 standard
2.0605 0.0520191 standard
2.06349 0.0604106 standard
2.06973 0.26577 standard
2.07754 0.418512 standard
2.08526 0.270455 standard
2.09162 0.060818 standard
2.09438 0.0529608 standard
2.09958 0.0123411 standard
2.10944 0.00577126 standard
3.08241 0.012155 standard
3.09719 0.649139 standard
3.10497 1.00041 standard
3.1127 0.637166 standard
3.1276 0.012028 standard
2.04844 0.00570039 standard
2.05751 0.012325 standard
2.06208 0.0516558 standard
2.06478 0.059971 standard
2.07044 0.263482 standard
2.07755 0.414061 standard
2.08456 0.271928 standard
2.09045 0.0605265 standard
2.09279 0.0532666 standard
2.09762 0.0122206 standard
2.10656 0.00572251 standard
3.08445 0.0120459 standard
3.09787 0.640272 standard
3.10495 1.00018 standard
3.112 0.62714 standard
3.12543 0.0120232 standard
2.05289 0.00564412 standard
2.06054 0.0120733 standard
2.06455 0.0517362 standard
2.06675 0.0598224 standard
2.07151 0.265005 standard
2.07754 0.413834 standard
2.08352 0.26503 standard
2.08846 0.0597446 standard
2.09054 0.0522059 standard
2.09455 0.0121466 standard
2.10211 0.0056774 standard
3.08762 0.0120212 standard
3.09895 0.637142 standard
3.10494 1.00012 standard
3.11091 0.628245 standard
3.12234 0.0118633 standard
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