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 entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

DL-beta-leucine

Simulation outputs:

InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00996
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
Note 1 None

Sample description:

Compound Type Concentration
DL-beta-leucine Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 18 13 14 15 19 16 17
10 0.993 -12.5 -12.5 6.805 0 0 0 0 0 0
11 0 0.993 -12.5 6.805 0 0 0 0 0 0
12 0 0 0.993 6.805 0 0 0 0 0 0
18 0 0 0 1.942 6.805 6.805 6.805 6.197 0 0
13 0 0 0 0 0.978 -12.5 -12.5 0 0 0
14 0 0 0 0 0 0.978 -12.5 0 0 0
15 0 0 0 0 0 0 0.978 0 0 0
19 0 0 0 0 0 0 0 3.33 9.271 4.28
16 0 0 0 0 0 0 0 0 2.397 -16.802
17 0 0 0 0 0 0 0 0 0 2.566

Spectra

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

Help

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PPM Amplitude Peak Type
0.56004 standard
1.0 standard
0.559931 standard
0.00427067 standard
0.0225058 standard
0.0620679 standard
0.0999482 standard
0.0999482 standard
0.062068 standard
0.0225068 standard
0.00427267 standard
0.0714712 standard
0.0722094 standard
0.103821 standard
0.107631 standard
0.109762 standard
0.110889 standard
0.0755382 standard
0.074189 standard
0.0528115 standard
0.06473 standard
0.0680117 standard
0.077275 standard
0.0775057 standard
0.067446 standard
0.0640765 standard
0.0523013 standard
1.0 standard
0.999944 standard
0.0277141 standard
0.0646041 standard
0.0948971 standard
0.0303431 standard
0.116035 standard
0.0732741 standard
0.165213 standard
0.167551 standard
0.408577 standard
0.021148 standard
0.0115371 standard
0.072555 standard
0.0944901 standard
0.0606833 standard
0.0587762 standard
0.0637241 standard
0.031621 standard
0.00157613 standard
0.000842125 standard
1.0 standard
0.999695 standard
0.007166 standard
0.026939 standard
0.071116 standard
0.108451 standard
0.12387 standard
0.0886672 standard
0.0344061 standard
0.151869 standard
0.177603 standard
0.281394 standard
0.273441 standard
0.0237783 standard
0.012529 standard
0.00336513 standard
0.00484712 standard
0.0717731 standard
0.0980104 standard
0.070518 standard
0.0685705 standard
0.0752231 standard
0.0413834 standard
0.000865125 standard
1.0 standard
0.999781 standard
0.00656813 standard
0.029582 standard
0.0800022 standard
0.123619 standard
0.136641 standard
0.0828352 standard
0.0339811 standard
0.030598 standard
0.0104591 standard
0.026244 standard
0.162746 standard
0.2301 standard
0.27038 standard
0.230111 standard
0.032948 standard
0.021342 standard
0.00145613 standard
0.0766882 standard
0.104261 standard
0.0811054 standard
0.0799311 standard
0.0845814 standard
0.051012 standard
0.992957 standard
1.0 standard
0.999704 standard
0.992639 standard
0.00660712 standard
0.030977 standard
0.08425 standard
0.131169 standard
0.143019 standard
0.086663 standard
0.032905 standard
0.0340222 standard
0.031068 standard
0.167809 standard
0.354518 standard
0.226216 standard
0.0380397 standard
0.0265301 standard
0.0794668 standard
0.107348 standard
0.0863651 standard
0.0863778 standard
0.089038 standard
0.087608 standard
0.0554142 standard
0.989399 standard
1.0 standard
0.999586 standard
0.989312 standard
0.00667912 standard
0.032159 standard
0.0877803 standard
0.137094 standard
0.147797 standard
0.089891 standard
0.0335942 standard
0.00841413 standard
0.0360841 standard
0.0362883 standard
0.172098 standard
0.374022 standard
0.224675 standard
0.043146 standard
0.03194 standard
0.0818947 standard
0.105217 standard
0.110059 standard
0.0907748 standard
0.0911712 standard
0.0924831 standard
0.0906881 standard
0.0592435 standard
0.954848 standard
1.00002 standard
1.00003 standard
0.954737 standard
0.00707437 standard
0.0366192 standard
0.100883 standard
0.160627 standard
0.166544 standard
0.10205 standard
0.0372464 standard
0.0072595 standard
0.0734153 standard
0.0784235 standard
0.181511 standard
0.206399 standard
0.192301 standard
0.210304 standard
0.0821743 standard
0.0759953 standard
0.0900016 standard
0.110939 standard
0.116218 standard
0.115342 standard
0.116121 standard
0.105475 standard
0.101492 standard
0.0765075 standard
0.875774 standard
1.00012 standard
0.999811 standard
0.876106 standard
0.00667245 standard
0.0349259 standard
0.0961578 standard
0.15472 standard
0.154723 standard
0.0961648 standard
0.034936 standard
0.00668745 standard
0.0878503 standard
0.0940449 standard
0.165516 standard
0.178298 standard
0.176697 standard
0.184014 standard
0.0961183 standard
0.0920115 standard
0.0829946 standard
0.103123 standard
0.107899 standard
0.115756 standard
0.117397 standard
0.102748 standard
0.0985776 standard
0.0782333 standard
0.604416 standard
1.0 standard
0.604748 standard
0.0046222 standard
0.0242941 standard
0.0669291 standard
0.107705 standard
0.107705 standard
0.06693 standard
0.0242972 standard
0.0046262 standard
0.0696372 standard
0.0729015 standard
0.113373 standard
0.119213 standard
0.120595 standard
0.122333 standard
0.0759848 standard
0.0740531 standard
0.0576439 standard
0.0711122 standard
0.074333 standard
0.0822674 standard
0.0830492 standard
0.0714873 standard
0.0681467 standard
0.0550904 standard
0.560078 standard
1.0 standard
0.560609 standard
0.00427312 standard
0.0225231 standard
0.0621289 standard
0.100062 standard
0.100062 standard
0.0621299 standard
0.0225251 standard
0.00427541 standard
0.0715222 standard
0.0722614 standard
0.103884 standard
0.107696 standard
0.109826 standard
0.110953 standard
0.0755902 standard
0.074241 standard
0.0528426 standard
0.0647619 standard
0.0680446 standard
0.0773091 standard
0.0775397 standard
0.0674789 standard
0.0641074 standard
0.0523316 standard
0.846323 standard
1.00043 standard
1.00037 standard
0.846238 standard
0.00641533 standard
0.0338199 standard
0.0932157 standard
0.150019 standard
0.150019 standard
0.0932167 standard
0.0338218 standard
0.00641635 standard
0.11395 standard
0.115467 standard
0.158583 standard
0.157774 standard
0.163147 standard
0.164508 standard
0.119032 standard
0.117479 standard
0.0794059 standard
0.0977956 standard
0.102381 standard
0.119552 standard
0.119555 standard
0.102412 standard
0.0978803 standard
0.0795604 standard
0.936151 standard
1.00009 standard
1.00036 standard
0.93645 standard
0.00708866 standard
0.0373614 standard
0.102881 standard
0.165457 standard
0.165457 standard
0.102881 standard
0.0373625 standard
0.00708957 standard
0.130465 standard
0.132357 standard
0.173735 standard
0.172509 standard
0.178569 standard
0.179844 standard
0.13635 standard
0.134899 standard
0.0879347 standard
0.108696 standard
0.113563 standard
0.132104 standard
0.132104 standard
0.113563 standard
0.108694 standard
0.0879347 standard
0.954951 standard
1.00006 standard
0.999872 standard
0.954756 standard
0.00722418 standard
0.0380693 standard
0.104783 standard
0.168447 standard
0.168447 standard
0.104784 standard
0.0380703 standard
0.00722518 standard
0.134837 standard
0.136894 standard
0.176446 standard
0.175036 standard
0.181271 standard
0.182486 standard
0.140903 standard
0.139521 standard
0.0895575 standard
0.109754 standard
0.11497 standard
0.137423 standard
0.137423 standard
0.11497 standard
0.109753 standard
0.0895575 standard
0.965988 standard
0.999221 standard
1.0 standard
0.966797 standard
0.00730476 standard
0.0385537 standard
0.106281 standard
0.171052 standard
0.171052 standard
0.106281 standard
0.0385547 standard
0.00730576 standard
0.138084 standard
0.140213 standard
0.177898 standard
0.176378 standard
0.182545 standard
0.183713 standard
0.14438 standard
0.143063 standard
0.0904867 standard
0.111513 standard
0.116823 standard
0.135566 standard
0.13557 standard
0.11687 standard
0.111643 standard
0.09072 standard
0.979277 standard
0.999095 standard
1.00017 standard
0.98037 standard
0.00739936 standard
0.0389602 standard
0.107076 standard
0.171933 standard
0.171933 standard
0.107076 standard
0.0389602 standard
0.00740031 standard
0.142756 standard
0.145053 standard
0.179226 standard
0.177488 standard
0.184133 standard
0.185193 standard
0.149242 standard
0.148038 standard
0.0918219 standard
0.111965 standard
0.117346 standard
0.138055 standard
0.138086 standard
0.118758 standard
0.113623 standard
0.0919177 standard
0.984216 standard
1.00007 standard
1.00014 standard
0.98429 standard
0.00742236 standard
0.0392964 standard
0.108654 standard
0.175259 standard
0.175259 standard
0.108654 standard
0.0392964 standard
0.00742232 standard
0.14459 standard
0.146898 standard
0.179482 standard
0.177687 standard
0.184599 standard
0.185613 standard
0.151275 standard
0.150126 standard
0.0921373 standard
0.11386 standard
0.119208 standard
0.139731 standard
0.13955 standard
0.118613 standard
0.113665 standard
0.092105 standard
0.98742 standard
1.00035 standard
1.00091 standard
0.987988 standard
0.0074509 standard
0.0392037 standard
0.107646 standard
0.172699 standard
0.172699 standard
0.107646 standard
0.0392041 standard
0.00745182 standard
0.146167 standard
0.148524 standard
0.179692 standard
0.177837 standard
0.184642 standard
0.185628 standard
0.152836 standard
0.15172 standard
0.0925046 standard
0.112398 standard
0.117743 standard
0.141613 standard
0.141635 standard
0.119284 standard
0.11422 standard
0.0926124 standard
0.990965 standard
0.999923 standard
1.00039 standard
0.991439 standard
0.00746242 standard
0.0395192 standard
0.109275 standard
0.176258 standard
0.176258 standard
0.109275 standard
0.0395192 standard
0.00746255 standard
0.148509 standard
0.150938 standard
0.179479 standard
0.17751 standard
0.184437 standard
0.18536 standard
0.155318 standard
0.154279 standard
0.0928072 standard
0.113091 standard
0.118471 standard
0.141614 standard
0.141614 standard
0.118471 standard
0.113091 standard
0.0928072 standard
0.9973 standard
1.00219 standard
1.00064 standard
0.995741 standard
0.00749172 standard
0.0395778 standard
0.109111 standard
0.175627 standard
0.175627 standard
0.109111 standard
0.0395778 standard
0.00749271 standard
0.152242 standard
0.154686 standard
0.179076 standard
0.176999 standard
0.184018 standard
0.184868 standard
0.159165 standard
0.158213 standard
0.0931887 standard
0.113998 standard
0.119202 standard
0.144036 standard
0.144036 standard
0.119202 standard
0.113998 standard
0.0931887 standard
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