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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View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

DL-2-Aminoadipic acid

Simulation outputs:

InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02072
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
Note 1 Oscar Li

Sample description:

Compound Type Concentration
DL-2-Aminoadipic 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

12 13 14 15 16 17 18
12 1.65 -11.601 11.005 4.858 10.022 4.735 0
13 0 1.608 5.638 11.42 5.149 9.547 0
14 0 0 1.879 -12.913 0 0 4.987
15 0 0 0 1.823 0 0 7.428
16 0 0 0 0 2.233 -24.917 0
17 0 0 0 0 0 2.23 0
18 0 0 0 0 0 0 3.726

Spectra

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

Help

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PPM Amplitude Peak Type
0.0204855 standard
0.0454969 standard
0.0782588 standard
0.0724626 standard
0.163185 standard
0.125118 standard
0.240227 standard
0.252226 standard
0.201817 standard
0.313071 standard
0.166327 standard
0.21636 standard
0.183297 standard
0.133226 standard
0.124451 standard
0.0505712 standard
0.0498171 standard
0.0440505 standard
0.0303415 standard
0.0625452 standard
0.0657593 standard
0.0797893 standard
0.186735 standard
0.175456 standard
0.181741 standard
0.187015 standard
0.157407 standard
0.160122 standard
0.216724 standard
0.252617 standard
0.197353 standard
0.169797 standard
0.174781 standard
0.140484 standard
0.0700095 standard
0.0438802 standard
0.00889036 standard
0.658032 standard
1.00024 standard
0.602018 standard
0.00757989 standard
0.322874 standard
0.373285 standard
0.37343 standard
0.322745 standard
0.0137891 standard
0.035168 standard
0.0364871 standard
0.0919401 standard
0.0872141 standard
0.230246 standard
1.0 standard
0.423557 standard
0.509426 standard
0.18502 standard
0.0554981 standard
0.175014 standard
0.278293 standard
0.114037 standard
0.0267881 standard
0.074664 standard
0.165064 standard
0.141938 standard
0.388987 standard
0.733034 standard
1.0 standard
0.216431 standard
0.169671 standard
0.510341 standard
0.744434 standard
0.326243 standard
0.26931 standard
0.409813 standard
0.185783 standard
0.041028 standard
0.070286 standard
0.127524 standard
0.240589 standard
0.476615 standard
0.591892 standard
0.807272 standard
0.877652 standard
0.779976 standard
0.460712 standard
0.394912 standard
0.273071 standard
0.187685 standard
0.124413 standard
0.072494 standard
0.653561 standard
1.0 standard
0.474003 standard
0.350857 standard
0.51191 standard
0.264722 standard
0.0431902 standard
0.0702362 standard
0.136525 standard
0.240738 standard
0.474769 standard
0.417283 standard
0.542087 standard
0.719859 standard
0.69878 standard
0.419187 standard
0.37358 standard
0.27478 standard
0.178368 standard
0.115981 standard
0.645387 standard
1.0 standard
0.481144 standard
0.342898 standard
0.495385 standard
0.260541 standard
0.045744 standard
0.0710443 standard
0.14322 standard
0.244971 standard
0.223647 standard
0.488796 standard
0.538309 standard
0.626905 standard
0.631463 standard
0.385698 standard
0.366786 standard
0.276334 standard
0.1648 standard
0.116413 standard
0.0284481 standard
0.626581 standard
0.291601 standard
1.0 standard
0.48675 standard
0.341409 standard
0.48038 standard
0.251772 standard
0.0080995 standard
0.0274489 standard
0.0556776 standard
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0.348404 standard
0.301593 standard
0.349679 standard
0.22842 standard
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0.134292 standard
0.0383205 standard
0.025429 standard
0.01629 standard
0.610091 standard
1.00002 standard
0.50624 standard
0.301204 standard
0.412384 standard
0.290442 standard
0.012099 standard
0.0368411 standard
0.0647627 standard
0.0636153 standard
0.189123 standard
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0.167811 standard
0.127436 standard
0.0450017 standard
0.0387102 standard
0.0256241 standard
0.0513216 standard
0.0608822 standard
0.0609863 standard
0.197544 standard
0.188171 standard
0.248139 standard
0.296856 standard
0.265938 standard
0.353276 standard
0.25874 standard
0.164154 standard
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0.0409961 standard
0.0474724 standard
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0.026124 standard
0.005584 standard
0.638798 standard
1.00001 standard
0.545779 standard
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0.127815 standard
0.050453 standard
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0.028231 standard
0.0591658 standard
0.0655906 standard
0.0721206 standard
0.198178 standard
0.182666 standard
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0.205133 standard
0.240709 standard
0.199521 standard
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0.208348 standard
0.237256 standard
0.220492 standard
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0.0601195 standard
0.056523 standard
0.036952 standard
0.00756605 standard
0.664941 standard
1.00017 standard
0.593809 standard
0.323796 standard
0.378558 standard
0.379711 standard
0.323553 standard
0.0205199 standard
0.045263 standard
0.0782864 standard
0.072689 standard
0.163267 standard
0.125155 standard
0.240298 standard
0.252275 standard
0.201775 standard
0.312901 standard
0.16632 standard
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0.124495 standard
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1.00028 standard
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0.322996 standard
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0.0510555 standard
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0.05434 standard
0.0413734 standard
0.0293663 standard
0.0599391 standard
0.0669133 standard
0.0735466 standard
0.174161 standard
0.155807 standard
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0.166306 standard
0.129719 standard
0.115725 standard
0.185843 standard
0.170066 standard
0.175577 standard
0.168013 standard
0.123346 standard
0.107199 standard
0.0741456 standard
0.0452278 standard
0.00870478 standard
0.598873 standard
1.00023 standard
0.5537 standard
0.00790269 standard
0.295859 standard
0.339671 standard
0.339741 standard
0.295859 standard
0.0228895 standard
0.0523554 standard
0.0796989 standard
0.0728143 standard
0.152697 standard
0.103534 standard
0.174381 standard
0.150657 standard
0.153299 standard
0.171218 standard
0.172783 standard
0.129193 standard
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0.126047 standard
0.158598 standard
0.157262 standard
0.112471 standard
0.0557737 standard
0.0415923 standard
0.030143 standard
0.060848 standard
0.0703277 standard
0.074336 standard
0.171193 standard
0.159332 standard
0.148105 standard
0.167147 standard
0.140965 standard
0.115734 standard
0.110701 standard
0.0950439 standard
0.112202 standard
0.159551 standard
0.178157 standard
0.164415 standard
0.119761 standard
0.116933 standard
0.0811085 standard
0.0484037 standard
0.00873202 standard
0.586656 standard
1.00015 standard
0.545046 standard
0.00830476 standard
0.290597 standard
0.332691 standard
0.332407 standard
0.290922 standard
0.0236865 standard
0.0526255 standard
0.0806016 standard
0.0717059 standard
0.153434 standard
0.168964 standard
0.145271 standard
0.112814 standard
0.0982333 standard
0.144158 standard
0.0971819 standard
0.119607 standard
0.115987 standard
0.118816 standard
0.134743 standard
0.118758 standard
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0.108506 standard
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0.0417247 standard
0.0298928 standard
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0.116792 standard
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0.0834594 standard
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0.00876302 standard
0.570211 standard
1.00005 standard
0.531959 standard
0.008519 standard
0.283691 standard
0.324965 standard
0.324992 standard
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0.0247677 standard
0.0541178 standard
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0.158254 standard
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0.157908 standard
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0.167502 standard
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0.14164 standard
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0.19174 standard
0.167493 standard
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0.123512 standard
0.0872674 standard
0.0514553 standard
0.00914319 standard
0.574884 standard
1.00005 standard
0.541533 standard
0.00908028 standard
0.287493 standard
0.328707 standard
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0.026526 standard
0.0580953 standard
0.0892008 standard
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0.0693861 standard
0.0840783 standard
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0.138707 standard
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0.11161 standard
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0.0643482 standard
0.074137 standard
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0.176887 standard
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1.00055 standard
0.554594 standard
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0.293759 standard
0.333144 standard
0.333169 standard
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0.0275443 standard
0.0583064 standard
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0.1769 standard
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0.109244 standard
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0.071292 standard
0.0762453 standard
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1.00071 standard
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0.1101 standard
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1.00078 standard
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0.112869 standard
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0.0585271 standard
0.05422 standard
0.0692922 standard
0.105759 standard
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0.123444 standard
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0.116672 standard
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0.600938 standard
1.00133 standard
0.574943 standard
0.0114244 standard
0.308835 standard
0.352464 standard
0.351779 standard
0.30917 standard
0.033675 standard
0.0664555 standard
0.108438 standard
0.1805 standard
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0.069653 standard
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0.150005 standard
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0.103184 standard
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0.628712 standard
1.00042 standard
0.595527 standard
0.0131639 standard
0.323893 standard
0.366143 standard
0.366128 standard
0.3239 standard
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