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-Amino-2-propanol

Simulation outputs:

InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00993
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
Note 1 None

Sample description:

Compound Type Concentration
1-Amino-2-propanol Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

6 7 8 11 9 10
6 1.237 -12.5 -12.5 6.518 0 0
7 0 1.237 -12.5 6.518 0 0
8 0 0 1.237 6.518 0 0
11 0 0 0 4.043 9.019 3.5
9 0 0 0 0 2.881 -13.143
10 0 0 0 0 0 3.096

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.
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PPM Amplitude Peak Type
0.999767 standard
1.0 standard
0.146809 standard
0.152409 standard
0.191899 standard
0.18517 standard
0.194922 standard
0.196408 standard
0.155268 standard
0.153432 standard
0.0246645 standard
0.0303147 standard
0.0728909 standard
0.0855945 standard
0.0978871 standard
0.108254 standard
0.108249 standard
0.097464 standard
0.0856751 standard
0.0727611 standard
0.0302246 standard
0.0246466 standard
0.89051 standard
1.0 standard
0.0335681 standard
0.0310141 standard
0.242788 standard
0.292199 standard
0.512381 standard
0.04835 standard
0.0191771 standard
0.0376531 standard
0.0440811 standard
0.088987 standard
0.085459 standard
0.108828 standard
0.0863861 standard
0.0824051 standard
0.0877211 standard
0.0698091 standard
0.0506091 standard
0.0161661 standard
0.931045 standard
1.0 standard
0.0489315 standard
0.0535431 standard
0.241541 standard
0.51114 standard
0.339982 standard
0.0647011 standard
0.040602 standard
0.032103 standard
0.0380563 standard
0.0844493 standard
0.0500741 standard
0.0842275 standard
0.105848 standard
0.0862384 standard
0.087005 standard
0.090319 standard
0.0730661 standard
0.0416451 standard
0.058158 standard
0.0279431 standard
0.018422 standard
0.951771 standard
1.0 standard
0.06623 standard
0.0723158 standard
0.235329 standard
0.326557 standard
0.284798 standard
0.301932 standard
0.0796736 standard
0.060752 standard
0.0299066 standard
0.035734 standard
0.0816657 standard
0.0511463 standard
0.0846473 standard
0.10337 standard
0.0880722 standard
0.090326 standard
0.0911981 standard
0.0753534 standard
0.044732 standard
0.061478 standard
0.0280024 standard
0.019743 standard
0.957907 standard
1.00001 standard
0.0736334 standard
0.0804344 standard
0.231976 standard
0.296303 standard
0.259489 standard
0.28985 standard
0.0861163 standard
0.0695952 standard
0.0292271 standard
0.0350444 standard
0.080752 standard
0.085 standard
0.103282 standard
0.090211 standard
0.0922353 standard
0.0918526 standard
0.0761773 standard
0.0631858 standard
0.028112 standard
0.0202131 standard
0.964322 standard
1.00002 standard
0.0788462 standard
0.0877184 standard
0.229148 standard
0.280611 standard
0.248703 standard
0.280163 standard
0.0907515 standard
0.076937 standard
0.028702 standard
0.0344016 standard
0.0791391 standard
0.083256 standard
0.102049 standard
0.090389 standard
0.0936089 standard
0.0920129 standard
0.076257 standard
0.063317 standard
0.028091 standard
0.0206035 standard
0.995784 standard
1.00001 standard
0.115233 standard
0.127977 standard
0.209013 standard
0.224267 standard
0.222006 standard
0.229736 standard
0.127831 standard
0.120993 standard
0.0255464 standard
0.0313751 standard
0.074091 standard
0.0855561 standard
0.0999915 standard
0.100669 standard
0.102559 standard
0.0956706 standard
0.0819352 standard
0.0704255 standard
0.0298742 standard
0.0238045 standard
1.00001 standard
0.999829 standard
0.132947 standard
0.141026 standard
0.200848 standard
0.202551 standard
0.207289 standard
0.211169 standard
0.142609 standard
0.138962 standard
0.0252509 standard
0.0309135 standard
0.0732293 standard
0.0850105 standard
0.0976363 standard
0.105654 standard
0.105966 standard
0.0975685 standard
0.0846979 standard
0.0724597 standard
0.0297339 standard
0.0241167 standard
0.999328 standard
1.00036 standard
0.142285 standard
0.148725 standard
0.195993 standard
0.192523 standard
0.20042 standard
0.202572 standard
0.150469 standard
0.148034 standard
0.0250662 standard
0.0303264 standard
0.0728687 standard
0.0838452 standard
0.0974811 standard
0.107546 standard
0.107617 standard
0.0976229 standard
0.0856954 standard
0.0727955 standard
0.0303211 standard
0.0246619 standard
0.999464 standard
1.00001 standard
0.146141 standard
0.15371 standard
0.191945 standard
0.186615 standard
0.19445 standard
0.196853 standard
0.155233 standard
0.153273 standard
0.0246524 standard
0.0302947 standard
0.0728551 standard
0.0855285 standard
0.0976689 standard
0.109424 standard
0.0967302 standard
0.0853371 standard
0.0715951 standard
0.0301117 standard
0.0246144 standard
0.999379 standard
1.00001 standard
0.148729 standard
0.156781 standard
0.188736 standard
0.183266 standard
0.191903 standard
0.193327 standard
0.158528 standard
0.15692 standard
0.0246335 standard
0.0301166 standard
0.0727773 standard
0.0859232 standard
0.0979168 standard
0.109408 standard
0.109408 standard
0.0975536 standard
0.0858552 standard
0.0728451 standard
0.030353 standard
0.0246679 standard
1.00028 standard
1.00027 standard
0.1524 standard
0.15967 standard
0.187026 standard
0.181058 standard
0.189587 standard
0.190869 standard
0.161275 standard
0.15911 standard
0.0247336 standard
0.0302882 standard
0.0728538 standard
0.0856704 standard
0.0977609 standard
0.10924 standard
0.109284 standard
0.0982605 standard
0.0857132 standard
0.0728682 standard
0.030323 standard
0.0246543 standard
1.0 standard
1.00001 standard
0.153097 standard
0.160046 standard
0.185582 standard
0.179809 standard
0.188556 standard
0.189826 standard
0.161598 standard
0.160193 standard
0.0246631 standard
0.0302392 standard
0.0725877 standard
0.0856602 standard
0.0974912 standard
0.110211 standard
0.0975815 standard
0.0857907 standard
0.0724343 standard
0.0301488 standard
0.024653 standard
0.998581 standard
1.00001 standard
0.153908 standard
0.161101 standard
0.185117 standard
0.178904 standard
0.18743 standard
0.188642 standard
0.162746 standard
0.161448 standard
0.0246089 standard
0.0303746 standard
0.0726882 standard
0.0856949 standard
0.0978058 standard
0.1086 standard
0.108662 standard
0.0972696 standard
0.0857643 standard
0.0727703 standard
0.0302823 standard
0.0245979 standard
1.00001 standard
1.00001 standard
0.155279 standard
0.162157 standard
0.183532 standard
0.177557 standard
0.185946 standard
0.187074 standard
0.164294 standard
0.163049 standard
0.024652 standard
0.0300503 standard
0.071771 standard
0.0860081 standard
0.0960691 standard
0.110705 standard
0.097307 standard
0.0861548 standard
0.0728596 standard
0.030143 standard
0.0246733 standard
1.00001 standard
0.999972 standard
0.155636 standard
0.162785 standard
0.183187 standard
0.176957 standard
0.185596 standard
0.186776 standard
0.164852 standard
0.163615 standard
0.0246742 standard
0.0301922 standard
0.0727172 standard
0.0859225 standard
0.0975424 standard
0.108222 standard
0.108334 standard
0.096955 standard
0.085738 standard
0.0729882 standard
0.0302406 standard
0.0246904 standard
1.00001 standard
0.997453 standard
0.154806 standard
0.163001 standard
0.182345 standard
0.176345 standard
0.184385 standard
0.185842 standard
0.165341 standard
0.164234 standard
0.0247058 standard
0.0303409 standard
0.0727247 standard
0.0848096 standard
0.0980727 standard
0.110183 standard
0.0952997 standard
0.0857651 standard
0.0728373 standard
0.029987 standard
0.0246562 standard
1.00001 standard
0.997778 standard
0.157323 standard
0.164351 standard
0.180976 standard
0.175502 standard
0.183351 standard
0.185369 standard
0.166291 standard
0.165198 standard
0.024654 standard
0.0300544 standard
0.0727913 standard
0.0860829 standard
0.0970673 standard
0.110795 standard
0.0989604 standard
0.0847045 standard
0.0726946 standard
0.0302089 standard
0.0246792 standard
0.999851 standard
1.00001 standard
0.15871 standard
0.16601 standard
0.179993 standard
0.173633 standard
0.182505 standard
0.183468 standard
0.168261 standard
0.167015 standard
0.0247128 standard
0.0303799 standard
0.0726632 standard
0.0861567 standard
0.0978423 standard
0.108842 standard
0.10884 standard
0.0976379 standard
0.0850708 standard
0.0729901 standard
0.0304199 standard
0.0247218 standard
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