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)

ATP

Simulation outputs:

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02782
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
pKa 0.9StrongestAcidic(DrugBankDB00171)
pKa 5StrongestBasic(DrugBankDB00171)
Note 1 34?35
Note 2 32, 33, 36 are a bit broad (metal binding and exchange?)
Additional coupling constants
Spin Coupling constant
32 5.129
33 7.067

Sample description:

Compound Type Concentration
ATP Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

34 35 39 38 37 36 32 33
34 8.122 0 0 0 0 0 0 0
35 0 8.492 0 0 0 0 0 0
39 0 0 6.104 5.546 0 0 0 0
38 0 0 0 4.793 5.197 0 0 0
37 0 0 0 0 4.638 3.117 0 0
36 0 0 0 0 0 4.425 2.678 3.863
32 0 0 0 0 0 0 4.261 -12.33
33 0 0 0 0 0 0 0 4.319

Spectra

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

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PPM Amplitude Peak Type
4.23883 0.0983144 standard
4.24423 0.125929 standard
4.24816 0.128486 standard
4.25379 0.123325 standard
4.2632 0.209334 standard
4.26845 0.231824 standard
4.27317 0.237908 standard
4.27823 0.211556 standard
4.29855 0.179105 standard
4.30616 0.205442 standard
4.31196 0.218117 standard
4.31986 0.219794 standard
4.33 0.10831 standard
4.337 0.102533 standard
4.34446 0.0941082 standard
4.42245 0.426438 standard
4.42837 0.420633 standard
4.6303 0.304194 standard
4.63712 0.380027 standard
4.63996 0.405881 standard
4.6462 0.326724 standard
4.78308 0.299643 standard
4.79371 0.514002 standard
4.80423 0.269296 standard
6.09882 0.535264 standard
6.10981 0.535264 standard
8.12226 1.0 standard
8.49183 0.999999 standard
-0.995293 1.9125e-05 standard
4.25028 0.597927 standard
4.38686 0.902129 standard
4.68739 0.758946 standard
4.81187 0.43923 standard
4.93283 0.176702 standard
6.04803 0.501018 standard
6.16658 0.431323 standard
8.1223 1.0 standard
8.49179 0.999835 standard
-0.981704 8.125e-06 standard
4.01272 0.0240591 standard
4.08672 0.0486611 standard
4.31453 0.678172 standard
4.35928 0.757157 standard
4.44612 0.405917 standard
4.56728 0.254861 standard
4.6532 0.490372 standard
4.70617 0.559045 standard
4.80384 0.438315 standard
4.88745 0.190127 standard
6.06351 0.530002 standard
6.14812 0.477989 standard
8.12227 1.0 standard
8.49182 0.999924 standard
-0.955916 4.125e-06 standard
4.07759 0.0263841 standard
4.13105 0.0538621 standard
4.23579 0.401181 standard
4.3079 0.617112 standard
4.3444 0.600891 standard
4.40524 0.456919 standard
4.44089 0.419458 standard
4.58609 0.243752 standard
4.6492 0.440038 standard
4.68029 0.395096 standard
4.7339 0.387938 standard
4.79982 0.449802 standard
4.86354 0.202955 standard
6.07236 0.537417 standard
6.13797 0.49654 standard
8.12226 1.0 standard
8.49183 0.999956 standard
-0.945005 3.125e-06 standard
4.14524 0.0573991 standard
4.24167 0.410244 standard
4.3066 0.602426 standard
4.33781 0.547198 standard
4.37247 0.395133 standard
4.41144 0.452352 standard
4.59265 0.243527 standard
4.6485 0.42382 standard
4.67524 0.370065 standard
4.73997 0.362861 standard
4.79858 0.454116 standard
4.85558 0.209224 standard
6.07555 0.538656 standard
6.13441 0.501365 standard
8.12226 1.0 standard
8.49183 0.999965 standard
-0.903942 2.125e-06 standard
4.12411 0.0325811 standard
4.15625 0.0641391 standard
4.2478 0.43134 standard
4.30463 0.606345 standard
4.37697 0.340015 standard
4.41419 0.485878 standard
4.44383 0.446038 standard
4.59794 0.242388 standard
4.64745 0.409892 standard
4.67063 0.353263 standard
4.74486 0.349569 standard
4.79766 0.45978 standard
4.84917 0.214603 standard
6.0782 0.539357 standard
6.13149 0.506674 standard
8.12226 1.0 standard
8.49183 0.999971 standard
-0.941038 1.125e-06 standard
4.19814 0.049825 standard
4.21405 0.0765351 standard
4.22057 0.078607 standard
4.23765 0.0926534 standard
4.2756 0.423664 standard
4.29634 0.449265 standard
4.32509 0.252039 standard
4.35124 0.083655 standard
4.3722 0.0823295 standard
4.41866 0.41556 standard
4.43346 0.401114 standard
4.61785 0.274885 standard
4.64251 0.405349 standard
4.6572 0.332001 standard
4.768 0.311478 standard
4.79458 0.488902 standard
4.82078 0.239928 standard
6.09079 0.532196 standard
6.11806 0.527446 standard
8.12226 1.0 standard
8.49183 0.999993 standard
4.22156 0.06966 standard
4.23128 0.096993 standard
4.23678 0.0990888 standard
4.24706 0.102075 standard
4.26214 0.223914 standard
4.27144 0.259268 standard
4.28759 0.396678 standard
4.299 0.261419 standard
4.30937 0.251982 standard
4.32188 0.225959 standard
4.33902 0.0869652 standard
4.35168 0.0800096 standard
4.36374 0.078729 standard
4.42067 0.421336 standard
4.43056 0.409778 standard
4.62484 0.28945 standard
4.6411 0.404679 standard
4.65121 0.328704 standard
4.77626 0.305461 standard
4.794 0.501229 standard
4.81156 0.254421 standard
6.09524 0.535399 standard
6.1135 0.535395 standard
8.12226 1.0 standard
8.49183 0.999997 standard
4.23255 0.0857062 standard
4.23955 0.113444 standard
4.2441 0.115727 standard
4.25143 0.113508 standard
4.26302 0.214824 standard
4.26954 0.238784 standard
4.27561 0.250658 standard
4.282 0.233132 standard
4.29396 0.203059 standard
4.30372 0.217177 standard
4.31079 0.228871 standard
4.32054 0.220039 standard
4.33325 0.098121 standard
4.34234 0.0919317 standard
4.3515 0.086266 standard
4.42179 0.423533 standard
4.42918 0.416326 standard
4.62828 0.298779 standard
4.64043 0.404687 standard
4.64809 0.327719 standard
4.78053 0.301995 standard
4.79377 0.5084 standard
4.80697 0.263656 standard
6.09744 0.535179 standard
6.11119 0.535175 standard
8.12226 1.0 standard
8.49183 0.999998 standard
4.23884 0.0983197 standard
4.24424 0.125948 standard
4.24815 0.128497 standard
4.25378 0.123302 standard
4.2632 0.209293 standard
4.26845 0.231819 standard
4.27316 0.237898 standard
4.27823 0.211515 standard
4.29855 0.179077 standard
4.30616 0.205443 standard
4.31196 0.2181 standard
4.31985 0.219709 standard
4.33 0.108303 standard
4.337 0.102544 standard
4.34446 0.0941131 standard
4.42244 0.42638 standard
4.42837 0.420574 standard
4.63031 0.304366 standard
4.63711 0.380054 standard
4.63996 0.405857 standard
4.6462 0.326691 standard
4.78308 0.299616 standard
4.79371 0.513983 standard
4.80423 0.269277 standard
6.09882 0.535242 standard
6.10982 0.535242 standard
8.12226 1.0 standard
8.49183 0.999999 standard
4.24285 0.107535 standard
4.24736 0.135162 standard
4.25065 0.138258 standard
4.25532 0.130401 standard
4.26322 0.20693 standard
4.26749 0.227725 standard
4.27148 0.231394 standard
4.27562 0.204444 standard
4.30152 0.171567 standard
4.30791 0.199895 standard
4.31274 0.211682 standard
4.31946 0.219448 standard
4.3279 0.116672 standard
4.33363 0.111081 standard
4.33987 0.100755 standard
4.42294 0.427434 standard
4.42784 0.42036 standard
4.63171 0.308734 standard
4.63725 0.384974 standard
4.63971 0.407154 standard
4.64487 0.328102 standard
4.78475 0.2982 standard
4.79363 0.517465 standard
4.80248 0.272329 standard
6.0997 0.535484 standard
6.10883 0.535484 standard
8.12226 1.0 standard
8.49183 0.999999 standard
4.24568 0.115425 standard
4.24946 0.142883 standard
4.25239 0.146118 standard
4.25629 0.136787 standard
4.2632 0.205226 standard
4.2668 0.225034 standard
4.27026 0.227262 standard
4.27376 0.200448 standard
4.30378 0.167841 standard
4.30926 0.196206 standard
4.31344 0.207359 standard
4.31926 0.220212 standard
4.32647 0.123769 standard
4.33131 0.118141 standard
4.33668 0.106348 standard
4.42331 0.43025 standard
4.42749 0.423406 standard
4.63265 0.308925 standard
4.63739 0.388279 standard
4.63953 0.40576 standard
4.64403 0.328589 standard
4.78602 0.297469 standard
4.79363 0.518042 standard
4.8012 0.275153 standard
6.10039 0.535249 standard
6.10824 0.535249 standard
8.12226 1.0 standard
8.49183 0.999999 standard
4.24679 0.119059 standard
4.25025 0.146099 standard
4.25308 0.149484 standard
4.25665 0.139888 standard
4.26314 0.205105 standard
4.26644 0.223987 standard
4.26972 0.2257 standard
4.27293 0.199523 standard
4.30468 0.166114 standard
4.30988 0.195337 standard
4.31371 0.205998 standard
4.31925 0.222302 standard
4.32594 0.126953 standard
4.33036 0.121328 standard
4.33545 0.108531 standard
4.42342 0.434181 standard
4.42734 0.427878 standard
4.63304 0.310993 standard
4.63742 0.393882 standard
4.63944 0.407888 standard
4.64366 0.333875 standard
4.78651 0.297097 standard
4.79363 0.518316 standard
4.80061 0.277122 standard
6.10068 0.535853 standard
6.10795 0.535844 standard
8.12226 1.0 standard
8.49183 0.999999 standard
4.24777 0.122909 standard
4.25104 0.150744 standard
4.25366 0.154166 standard
4.25704 0.144025 standard
4.26302 0.204977 standard
4.26617 0.222896 standard
4.26918 0.222253 standard
4.27225 0.196695 standard
4.30555 0.165827 standard
4.31032 0.193641 standard
4.31404 0.204655 standard
4.31916 0.223128 standard
4.3254 0.129773 standard
4.32957 0.124277 standard
4.33431 0.110872 standard
4.42349 0.434937 standard
4.42725 0.431356 standard
4.63343 0.313032 standard
4.63749 0.397728 standard
4.63935 0.41043 standard
4.64327 0.334984 standard
4.7869 0.2967 standard
4.79358 0.520511 standard
4.80023 0.276959 standard
6.10088 0.53525 standard
6.10775 0.535252 standard
8.12226 1.0 standard
8.49183 1.0 standard
4.24926 0.127905 standard
4.25229 0.157041 standard
4.25449 0.160688 standard
4.25759 0.147645 standard
4.26296 0.203994 standard
4.26573 0.221546 standard
4.26843 0.220445 standard
4.27113 0.194925 standard
4.3069 0.1641 standard
4.31117 0.192264 standard
4.31446 0.202526 standard
4.31908 0.224472 standard
4.32457 0.13483 standard
4.32827 0.129034 standard
4.33247 0.114841 standard
4.42376 0.438645 standard
4.42699 0.434466 standard
4.634 0.316302 standard
4.63747 0.394062 standard
4.6393 0.405072 standard
4.64281 0.332724 standard
4.78769 0.29681 standard
4.79358 0.52088 standard
4.79944 0.279226 standard
6.10127 0.535489 standard
6.10736 0.535491 standard
8.12226 1.0 standard
8.49183 1.0 standard
4.25001 0.131879 standard
4.25266 0.158298 standard
4.255 0.162424 standard
4.25773 0.150755 standard
4.26292 0.204328 standard
4.26546 0.220936 standard
4.26809 0.219594 standard
4.27059 0.195056 standard
4.30749 0.163197 standard
4.31157 0.191643 standard
4.31465 0.201558 standard
4.31908 0.224766 standard
4.3243 0.136912 standard
4.32775 0.131142 standard
4.33177 0.116361 standard
4.42382 0.441586 standard
4.42688 0.435676 standard
4.63418 0.314973 standard
4.6376 0.398701 standard
4.63919 0.409583 standard
4.64251 0.333564 standard
4.78798 0.296394 standard
4.79357 0.52047 standard
4.79915 0.279714 standard
6.10137 0.535193 standard
6.10716 0.535195 standard
8.12226 1.0 standard
8.49183 1.0 standard
4.2505 0.131863 standard
4.25324 0.161603 standard
4.25522 0.165273 standard
4.25802 0.151661 standard
4.26283 0.205042 standard
4.26532 0.223792 standard
4.26773 0.221098 standard
4.27017 0.193754 standard
4.30806 0.163538 standard
4.31182 0.190022 standard
4.31489 0.200364 standard
4.31897 0.223986 standard
4.324 0.138754 standard
4.32727 0.133041 standard
4.33109 0.117873 standard
4.42392 0.439189 standard
4.42681 0.439856 standard
4.63436 0.313293 standard
4.63768 0.397638 standard
4.63921 0.409248 standard
4.64232 0.334509 standard
4.78828 0.296441 standard
4.79357 0.520344 standard
4.79885 0.280586 standard
6.10157 0.535253 standard
6.10707 0.535254 standard
8.12226 1.0 standard
8.49183 1.0 standard
4.25152 0.136028 standard
4.25392 0.164845 standard
4.25581 0.168735 standard
4.25828 0.155486 standard
4.26264 0.202918 standard
4.26498 0.222847 standard
4.26708 0.220134 standard
4.26938 0.190932 standard
4.30896 0.162106 standard
4.31242 0.18919 standard
4.31516 0.199009 standard
4.31896 0.22552 standard
4.32343 0.142484 standard
4.32644 0.136399 standard
4.32987 0.120974 standard
4.42402 0.439381 standard
4.42665 0.441733 standard
4.63474 0.315008 standard
4.63776 0.399804 standard
4.63913 0.410564 standard
4.64194 0.335069 standard
4.78877 0.296982 standard
4.79352 0.523885 standard
4.79837 0.281053 standard
6.10176 0.535135 standard
6.10677 0.535136 standard
8.12226 1.0 standard
8.49183 1.0 standard
4.25315 0.144099 standard
4.255 0.169805 standard
4.25681 0.174237 standard
4.25871 0.162305 standard
4.26248 0.201657 standard
4.26444 0.22102 standard
4.26623 0.218082 standard
4.26816 0.189189 standard
4.31041 0.160277 standard
4.31339 0.187732 standard
4.31567 0.196909 standard
4.31896 0.227175 standard
4.32264 0.148432 standard
4.32525 0.141771 standard
4.32808 0.126023 standard
4.4242 0.440486 standard
4.42646 0.437484 standard
4.63532 0.319289 standard
4.63779 0.402126 standard
4.63893 0.408443 standard
4.64149 0.328458 standard
4.78945 0.295709 standard
4.79352 0.52285 standard
4.79758 0.283441 standard
6.10216 0.535373 standard
6.10638 0.535374 standard
8.12226 1.0 standard
8.49183 1.0 standard
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