Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

L-selenomethionine

Simulation outputs:

InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01443
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Note 1 coupling sattelites 10,11,12 from 7.63% 77Se - not fit
Note 2

Sample description:

Compound Type Concentration
(S)-2-Amino-4-(methylseleno)butanoic 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

10 11 12 17 15 16 13 14
10 2.019 0 0 0 0 0 0 0
11 0 2.019 0 0 0 0 0 0
12 0 0 2.019 0 0 0 0 0
17 0 0 0 3.829 0 0 5.575 6.6
15 0 0 0 0 2.618 -13.0 8.094 13.427
16 0 0 0 0 0 2.618 6.458 3.286
13 0 0 0 0 0 0 2.241 -14.79
14 0 0 0 0 0 0 0 2.18

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.00305122 standard
0.0124389 standard
0.0204492 standard
0.020422 standard
0.049005 standard
0.0763476 standard
0.09281 standard
0.0982839 standard
0.0796276 standard
0.0531085 standard
0.0246016 standard
0.0127485 standard
0.00684657 standard
0.153218 standard
0.254912 standard
0.102727 standard
0.0985172 standard
0.0048168 standard
0.0886214 standard
0.145272 standard
0.0886344 standard
1.0 standard
0.109714 standard
0.175832 standard
0.193273 standard
0.248872 standard
0.126852 standard
0.152563 standard
0.0649601 standard
0.0273091 standard
0.071092 standard
0.13628 standard
0.066266 standard
1.0 standard
0.105724 standard
0.100633 standard
0.164734 standard
0.169992 standard
0.06814 standard
0.224964 standard
0.171647 standard
0.0764424 standard
0.069217 standard
0.040427 standard
0.00281913 standard
0.077059 standard
0.153125 standard
0.074959 standard
1.00001 standard
0.0763851 standard
0.0944573 standard
0.10175 standard
0.0995353 standard
0.147252 standard
0.123256 standard
0.038379 standard
0.0182821 standard
0.230304 standard
0.175857 standard
0.10126 standard
0.0710606 standard
0.05149 standard
0.00345613 standard
0.0869593 standard
0.152269 standard
0.0796174 standard
1.0 standard
0.060882 standard
0.096812 standard
0.101449 standard
0.103878 standard
0.151576 standard
0.116164 standard
0.022169 standard
0.207537 standard
0.180842 standard
0.111969 standard
0.0732294 standard
0.0564441 standard
0.00356912 standard
0.0832106 standard
0.152865 standard
0.0816243 standard
1.0 standard
0.0654182 standard
0.0545461 standard
0.0972967 standard
0.100141 standard
0.106493 standard
0.147967 standard
0.128048 standard
0.0307863 standard
0.0143082 standard
0.014654 standard
0.220195 standard
0.186106 standard
0.075071 standard
0.0602001 standard
0.00366012 standard
0.09037 standard
0.159232 standard
0.0826315 standard
1.0 standard
0.014826 standard
0.014916 standard
0.041962 standard
0.0834934 standard
0.0897911 standard
0.0919344 standard
0.130417 standard
0.0857565 standard
0.0804044 standard
0.112379 standard
0.0710414 standard
0.063777 standard
0.013624 standard
0.00753404 standard
0.00827722 standard
0.187208 standard
0.235576 standard
0.0910431 standard
0.0826112 standard
0.00431112 standard
0.0889451 standard
0.153951 standard
0.088096 standard
1.0 standard
0.004486 standard
0.0107529 standard
0.0167364 standard
0.0169234 standard
0.0457301 standard
0.0834772 standard
0.0534057 standard
0.116942 standard
0.107994 standard
0.0551587 standard
0.019456 standard
0.0104753 standard
0.00733868 standard
0.162806 standard
0.251989 standard
0.0976248 standard
0.093128 standard
0.00466512 standard
0.0885986 standard
0.147688 standard
0.0886026 standard
1.0 standard
0.0030525 standard
0.012441 standard
0.0205102 standard
0.0205146 standard
0.0490704 standard
0.0761172 standard
0.0928251 standard
0.0983069 standard
0.0796496 standard
0.0531142 standard
0.0245966 standard
0.0127336 standard
0.00684757 standard
0.153236 standard
0.254167 standard
0.102375 standard
0.0981214 standard
0.004816 standard
0.0886234 standard
0.145282 standard
0.088599 standard
1.0 standard
0.00290433 standard
0.013954 standard
0.0238486 standard
0.0512851 standard
0.0742482 standard
0.064095 standard
0.0510998 standard
0.0417307 standard
0.0474874 standard
0.0672437 standard
0.0698507 standard
0.0525362 standard
0.0284549 standard
0.0144308 standard
0.0065846 standard
0.147703 standard
0.255579 standard
0.106743 standard
0.103008 standard
0.00491832 standard
0.0886344 standard
0.14229 standard
0.0885472 standard
1.0 standard
0.00310305 standard
0.0152857 standard
0.026525 standard
0.0537006 standard
0.0724962 standard
0.0607651 standard
0.048011 standard
0.0389989 standard
0.034967 standard
0.0605586 standard
0.0665808 standard
0.065511 standard
0.0528127 standard
0.0314947 standard
0.0156989 standard
0.00642427 standard
0.143628 standard
0.256542 standard
0.108783 standard
0.105407 standard
0.00503548 standard
0.0885251 standard
0.141781 standard
0.0886456 standard
1.0 standard
0.00317703 standard
0.0163734 standard
0.0289773 standard
0.0551306 standard
0.0714472 standard
0.0579605 standard
0.0456518 standard
0.0342578 standard
0.00981048 standard
0.0302901 standard
0.0591596 standard
0.0643888 standard
0.0639272 standard
0.0527494 standard
0.0415441 standard
0.0334398 standard
0.016654 standard
0.00630161 standard
0.140873 standard
0.255437 standard
0.111835 standard
0.109014 standard
0.00511002 standard
0.0886103 standard
0.139893 standard
0.0886898 standard
1.0 standard
0.00320516 standard
0.0167439 standard
0.0293114 standard
0.0554328 standard
0.0715914 standard
0.0569742 standard
0.0334453 standard
0.00744016 standard
0.0294055 standard
0.058389 standard
0.0635096 standard
0.0621005 standard
0.0528696 standard
0.0424146 standard
0.0339892 standard
0.017062 standard
0.00624968 standard
0.140487 standard
0.251755 standard
0.111413 standard
0.108483 standard
0.00515689 standard
0.0886676 standard
0.141069 standard
0.0886676 standard
1.0 standard
0.00324329 standard
0.0171502 standard
0.0306741 standard
0.0561458 standard
0.0711085 standard
0.0565906 standard
0.0325783 standard
0.00671244 standard
0.0288831 standard
0.0566076 standard
0.0634226 standard
0.0624908 standard
0.0526152 standard
0.0424632 standard
0.0351331 standard
0.0174 standard
0.00622088 standard
0.136386 standard
0.257638 standard
0.11337 standard
0.110758 standard
0.00517893 standard
0.0886666 standard
0.13773 standard
0.0886666 standard
1.0 standard
0.00331088 standard
0.0177626 standard
0.0315441 standard
0.0562437 standard
0.0698388 standard
0.0551545 standard
0.0314782 standard
0.00603489 standard
0.0285876 standard
0.0561627 standard
0.0613012 standard
0.0609775 standard
0.0534988 standard
0.0442936 standard
0.0366457 standard
0.0176431 standard
0.00627556 standard
0.137054 standard
0.25838 standard
0.1147 standard
0.111714 standard
0.00510717 standard
0.0885812 standard
0.140231 standard
0.0885812 standard
1.0 standard
0.00335527 standard
0.0179958 standard
0.0318436 standard
0.0571626 standard
0.0698741 standard
0.0544266 standard
0.0311074 standard
0.00584022 standard
0.0282776 standard
0.0565189 standard
0.0611881 standard
0.0613615 standard
0.0536125 standard
0.0441123 standard
0.0371519 standard
0.0179493 standard
0.00623857 standard
0.13365 standard
0.256287 standard
0.112752 standard
0.109374 standard
0.00513236 standard
0.0886556 standard
0.137465 standard
0.0886556 standard
1.0 standard
0.00338378 standard
0.0183187 standard
0.0328871 standard
0.0573244 standard
0.0693916 standard
0.0541872 standard
0.0308153 standard
0.00570103 standard
0.0279592 standard
0.0555809 standard
0.0610423 standard
0.0611245 standard
0.053526 standard
0.0449952 standard
0.0375608 standard
0.0181983 standard
0.00622069 standard
0.135592 standard
0.255728 standard
0.116136 standard
0.113516 standard
0.00516815 standard
0.0886556 standard
0.137152 standard
0.0885803 standard
1.0 standard
0.00342844 standard
0.0186512 standard
0.0327883 standard
0.0582459 standard
0.0681619 standard
0.0532627 standard
0.0299579 standard
0.00552295 standard
0.0280006 standard
0.055172 standard
0.0603315 standard
0.0603454 standard
0.053299 standard
0.0458068 standard
0.0378423 standard
0.0186043 standard
0.00604886 standard
0.12951 standard
0.256314 standard
0.116179 standard
0.113093 standard
0.00540401 standard
0.0886818 standard
0.140325 standard
0.0886818 standard
1.0 standard
0.00352613 standard
0.0195362 standard
0.0353857 standard
0.0597459 standard
0.0679224 standard
0.0509069 standard
0.0290525 standard
0.00521865 standard
0.0272656 standard
0.0537028 standard
0.0607958 standard
0.0597317 standard
0.0536669 standard
0.0469044 standard
0.0401432 standard
0.0189916 standard
0.005893 standard
0.13081 standard
0.255451 standard
0.116313 standard
0.113556 standard
0.00542599 standard
0.0886728 standard
0.137652 standard
0.0884778 standard
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