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)

L-valine

Simulation outputs:

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01421
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
pKa 2.29
pKa 9.74
Note 1 None

Sample description:

Compound Type Concentration
L-Valine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

9 10 11 15 12 13 14 16
9 0.98 -12.5 -12.5 7.134 0 0 0 0
10 0 0.98 -12.5 7.134 0 0 0 0
11 0 0 0.98 7.134 0 0 0 0
15 0 0 0 2.267 6.936 6.936 6.936 4.262
12 0 0 0 0 1.033 -12.5 -12.5 0
13 0 0 0 0 0 1.033 -12.5 0
14 0 0 0 0 0 0 1.033 0
16 0 0 0 0 0 0 0 3.599

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
0.972913 0.996849 standard
0.987192 0.99794 standard
1.02605 1.00024 standard
1.03988 0.999325 standard
2.2208 0.00641766 standard
2.22949 0.00883333 standard
2.23484 0.0331043 standard
2.24343 0.038258 standard
2.24889 0.0810281 standard
2.25746 0.0854996 standard
2.26295 0.109023 standard
2.27151 0.109268 standard
2.27702 0.0860753 standard
2.28557 0.0810844 standard
2.29102 0.0380492 standard
2.29962 0.0331399 standard
2.305 0.00881947 standard
2.31369 0.00641666 standard
3.59471 0.338504 standard
3.60323 0.338094 standard
0.888417 0.656767 standard
0.945439 0.726568 standard
1.06031 1.0 standard
1.11121 0.970047 standard
1.74121 0.01478 standard
1.8455 0.0197981 standard
1.89162 0.0380631 standard
1.99706 0.0465701 standard
2.05211 0.0568523 standard
2.16042 0.0609661 standard
2.19563 0.0564591 standard
2.22281 0.0620091 standard
2.25807 0.048285 standard
2.33092 0.0616403 standard
2.36187 0.0559131 standard
2.39822 0.041916 standard
2.51025 0.0383341 standard
2.57958 0.0181451 standard
2.68908 0.0164781 standard
2.76248 0.00498213 standard
2.8703 0.00404712 standard
3.54947 0.306046 standard
3.65278 0.265195 standard
0.918749 0.77179 standard
0.973931 0.820118 standard
1.03583 1.00001 standard
1.08749 0.97001 standard
1.90075 0.0104211 standard
1.97167 0.0146891 standard
2.00992 0.033159 standard
2.08107 0.0407192 standard
2.12385 0.058237 standard
2.20138 0.0665781 standard
2.23873 0.067122 standard
2.31912 0.0715181 standard
2.35616 0.048669 standard
2.43095 0.048006 standard
2.47395 0.0219011 standard
2.54655 0.0195551 standard
2.59287 0.00545813 standard
2.66567 0.00426412 standard
3.56489 0.315236 standard
3.63487 0.290559 standard
0.934274 0.809234 standard
0.988847 0.875857 standard
1.02262 1.0 standard
1.07458 0.947997 standard
1.98754 0.00870925 standard
2.04115 0.011744 standard
2.07222 0.0321491 standard
2.1258 0.0383764 standard
2.16045 0.064011 standard
2.21433 0.069907 standard
2.248 0.0764163 standard
2.30169 0.077572 standard
2.33447 0.0559001 standard
2.3886 0.054187 standard
2.42154 0.024247 standard
2.47583 0.0213993 standard
2.50985 0.00586113 standard
2.56426 0.004448 standard
3.57306 0.309247 standard
3.62585 0.295684 standard
0.939459 0.805524 standard
0.993948 0.898154 standard
1.01799 1.00002 standard
1.07016 0.922683 standard
2.01736 0.00808504 standard
2.06504 0.010962 standard
2.09339 0.0315631 standard
2.14108 0.0371476 standard
2.17189 0.064553 standard
2.2195 0.0696761 standard
2.24936 0.0785921 standard
2.29698 0.0790833 standard
2.32678 0.0575151 standard
2.37462 0.055066 standard
2.40412 0.0246605 standard
2.45223 0.0220055 standard
2.48228 0.00591513 standard
2.53068 0.00444825 standard
3.57584 0.301207 standard
3.62284 0.291926 standard
0.943599 0.778897 standard
0.998211 0.920547 standard
1.01411 1.00002 standard
1.06658 0.876628 standard
2.0414 0.00740937 standard
2.08439 0.010083 standard
2.11038 0.030342 standard
2.15329 0.0354303 standard
2.18085 0.0630499 standard
2.22363 0.0679162 standard
2.25063 0.077731 standard
2.29346 0.0779101 standard
2.32051 0.0574269 standard
2.36338 0.0543913 standard
2.39018 0.024378 standard
2.43341 0.0216621 standard
2.46041 0.00579 standard
2.5039 0.00432725 standard
3.57808 0.286508 standard
3.62043 0.281232 standard
0.962042 0.931801 standard
0.997704 1.0 standard
1.01543 0.9688 standard
1.05008 0.963604 standard
2.1524 0.00712368 standard
2.17406 0.00953402 standard
2.18744 0.0325191 standard
2.20891 0.0378284 standard
2.22254 0.0744202 standard
2.24393 0.0783385 standard
2.25768 0.0990931 standard
2.27903 0.0999216 standard
2.29276 0.0785979 standard
2.31416 0.0744647 standard
2.32782 0.0348607 standard
2.34923 0.0300161 standard
2.36268 0.00759823 standard
2.38435 0.00537216 standard
3.58837 0.32212 standard
3.60965 0.321991 standard
0.968129 0.984011 standard
0.991854 1.0 standard
1.02132 0.991493 standard
1.04442 0.995154 standard
2.19027 0.00638065 standard
2.20471 0.00877904 standard
2.21366 0.0329452 standard
2.22795 0.0378017 standard
2.23708 0.0782423 standard
2.25134 0.0826972 standard
2.2605 0.106673 standard
2.27473 0.106944 standard
2.28391 0.0849024 standard
2.29815 0.0804347 standard
2.30728 0.0375748 standard
2.32157 0.0325604 standard
2.33057 0.008745 standard
2.34501 0.00637765 standard
3.59184 0.335365 standard
3.606 0.335736 standard
0.971128 0.996661 standard
0.988978 1.0 standard
1.02429 0.999218 standard
1.04162 0.996545 standard
2.2093 0.00640867 standard
2.22021 0.00881623 standard
2.22688 0.0327768 standard
2.23761 0.0376606 standard
2.24443 0.0805186 standard
2.25515 0.0854304 standard
2.26202 0.10795 standard
2.27268 0.108418 standard
2.27956 0.0850721 standard
2.29025 0.0801076 standard
2.29711 0.0384926 standard
2.30784 0.0332048 standard
2.31457 0.00881813 standard
2.32538 0.00641967 standard
3.59362 0.338245 standard
3.60422 0.33709 standard
0.972913 0.99683 standard
0.987192 0.998618 standard
1.02605 1.00024 standard
1.03988 0.999767 standard
2.2208 0.00641966 standard
2.22949 0.00883433 standard
2.23484 0.0331113 standard
2.24343 0.038263 standard
2.24889 0.0809964 standard
2.25746 0.0857728 standard
2.26295 0.109325 standard
2.27151 0.109527 standard
2.277 0.085875 standard
2.28557 0.0810925 standard
2.29102 0.0380869 standard
2.29962 0.0331468 standard
2.305 0.00882054 standard
2.31369 0.00641766 standard
3.59471 0.338793 standard
3.60323 0.338588 standard
0.974127 0.99772 standard
0.986027 0.998586 standard
1.02719 1.00044 standard
1.03874 0.998943 standard
2.22843 0.00641765 standard
2.23571 0.00883754 standard
2.24018 0.0332132 standard
2.24733 0.0383039 standard
2.25189 0.0805811 standard
2.25902 0.0856143 standard
2.26359 0.109031 standard
2.27072 0.109028 standard
2.27532 0.0852158 standard
2.28244 0.0807173 standard
2.28699 0.0383062 standard
2.29416 0.0333312 standard
2.29858 0.00888624 standard
2.30585 0.00642165 standard
3.5954 0.338173 standard
3.60243 0.337505 standard
0.974995 1.0 standard
0.985185 0.997935 standard
1.02804 1.00014 standard
1.03795 0.999341 standard
2.23399 0.00642968 standard
2.24015 0.00883312 standard
2.24397 0.0331703 standard
2.25013 0.0383381 standard
2.25403 0.0803309 standard
2.26014 0.0861591 standard
2.26406 0.109776 standard
2.27019 0.110087 standard
2.27409 0.0864253 standard
2.28021 0.0804162 standard
2.28411 0.0383113 standard
2.29028 0.0333081 standard
2.29414 0.0088015 standard
2.3003 0.00642676 standard
3.5959 0.338683 standard
3.60194 0.338017 standard
0.975317 0.997688 standard
0.984837 0.997767 standard
1.02836 1.0 standard
1.0376 0.99849 standard
2.23617 0.00642163 standard
2.24192 0.00881245 standard
2.24551 0.033575 standard
2.25126 0.0382419 standard
2.25487 0.0813021 standard
2.26063 0.0851811 standard
2.26426 0.109814 standard
2.26995 0.110381 standard
2.27359 0.0862835 standard
2.27935 0.0808111 standard
2.283 0.0381726 standard
2.28869 0.0332186 standard
2.29226 0.00884694 standard
2.29802 0.0064267 standard
3.5961 0.338874 standard
3.60174 0.338545 standard
0.975615 0.997069 standard
0.984539 0.996616 standard
1.02865 1.0 standard
1.03731 0.997125 standard
2.23805 0.00641367 standard
2.24351 0.00884277 standard
2.24685 0.0331008 standard
2.25219 0.0383727 standard
2.25566 0.0813386 standard
2.261 0.0862196 standard
2.26442 0.1088 standard
2.26976 0.110022 standard
2.27319 0.0858462 standard
2.27857 0.0813306 standard
2.28196 0.03859 standard
2.28735 0.0335224 standard
2.29068 0.00885696 standard
2.29614 0.0064146 standard
3.5963 0.33849 standard
3.60154 0.33903 standard
0.97611 0.995987 standard
0.984043 0.997263 standard
1.02915 1.0 standard
1.03686 0.997581 standard
2.24132 0.00643274 standard
2.24607 0.00878802 standard
2.24908 0.0334184 standard
2.25386 0.0382986 standard
2.25689 0.0813988 standard
2.26163 0.0855497 standard
2.2647 0.109858 standard
2.26945 0.109926 standard
2.2725 0.085525 standard
2.27726 0.0818117 standard
2.28028 0.0383808 standard
2.28507 0.033425 standard
2.28801 0.00888453 standard
2.29287 0.00641968 standard
3.59659 0.338392 standard
3.60125 0.339172 standard
0.976359 0.996178 standard
0.983821 0.999956 standard
1.02935 1.0 standard
1.03666 0.997003 standard
2.24261 0.00641565 standard
2.24715 0.00873723 standard
2.25004 0.0334684 standard
2.25455 0.0382463 standard
2.25742 0.0814556 standard
2.26192 0.0852075 standard
2.26482 0.11011 standard
2.26934 0.109909 standard
2.2722 0.0857468 standard
2.27673 0.081321 standard
2.27959 0.0383863 standard
2.28412 0.0330416 standard
2.28693 0.00884801 standard
2.29148 0.00642673 standard
3.59669 0.338019 standard
3.60115 0.338541 standard
0.976507 0.996326 standard
0.983647 0.996399 standard
1.02955 1.0 standard
1.03649 0.999499 standard
2.2438 0.0064127 standard
2.24814 0.00876256 standard
2.25087 0.0333017 standard
2.25516 0.0382173 standard
2.2579 0.0810477 standard
2.26217 0.0861225 standard
2.26492 0.109987 standard
2.26919 0.109863 standard
2.27196 0.0862501 standard
2.27623 0.0818054 standard
2.27896 0.0384228 standard
2.28326 0.033207 standard
2.28595 0.00880624 standard
2.29029 0.00641762 standard
3.59679 0.338503 standard
3.60105 0.338297 standard
0.976879 0.999592 standard
0.983325 0.998985 standard
1.02984 1.0 standard
1.03617 0.995662 standard
2.24598 0.00642775 standard
2.24993 0.00887587 standard
2.25234 0.0334505 standard
2.25623 0.0384085 standard
2.25872 0.0817082 standard
2.2626 0.0860865 standard
2.26511 0.109433 standard
2.269 0.109214 standard
2.2715 0.0864397 standard
2.27539 0.0817154 standard
2.27787 0.0382739 standard
2.28179 0.0330418 standard
2.28427 0.00872088 standard
2.28821 0.0064087 standard
3.59699 0.338617 standard
3.60085 0.339022 standard
0.977375 0.999349 standard
0.982829 0.999308 standard
1.03034 1.0 standard
1.0357 0.999939 standard
2.24915 0.00641471 standard
2.25249 0.00877755 standard
2.25457 0.033423 standard
2.2579 0.0380036 standard
2.26001 0.0814345 standard
2.26329 0.0863182 standard
2.26539 0.110423 standard
2.26869 0.109658 standard
2.2708 0.0862038 standard
2.27409 0.0814094 standard
2.27621 0.0381403 standard
2.27951 0.0332163 standard
2.2816 0.00875139 standard
2.28494 0.00641365 standard
3.59729 0.338456 standard
3.60055 0.339184 standard
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