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

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

L-Histidinol

Simulation outputs:

InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00817
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
Note 1 qm

Sample description:

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

Spin System Matrix

13 16 11 12 17 14 15
13 7.098 0.431 0 0 0 0 0
16 0 7.821 0 0 0 0 0
11 0 0 2.938 -15.006 7.751 0 0
12 0 0 0 2.994 6.521 0 0
17 0 0 0 0 3.617 6.607 3.705
14 0 0 0 0 0 3.662 -12.399
15 0 0 0 0 0 0 3.842

Spectra

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

Help

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PPM Amplitude Peak Type
2.91157 0.138131 standard
2.92639 0.149601 standard
2.94142 0.383522 standard
2.95651 0.4072 standard
2.97648 0.386234 standard
2.98895 0.396906 standard
3.00628 0.158001 standard
3.01909 0.147222 standard
3.59176 0.0746657 standard
3.6051 0.200599 standard
3.61197 0.221972 standard
3.61937 0.240098 standard
3.62539 0.240512 standard
3.6328 0.156579 standard
3.64362 0.362212 standard
3.65675 0.155509 standard
3.66778 0.371613 standard
3.68088 0.24919 standard
3.82738 0.328197 standard
3.8338 0.330796 standard
3.85141 0.26844 standard
3.85781 0.244565 standard
7.09752 0.994437 standard
7.82093 1.0 standard
2.89073 0.39715 standard
3.03035 0.674726 standard
3.14236 0.157206 standard
3.31872 0.0934931 standard
3.46655 0.238955 standard
3.71817 1.0 standard
4.02988 0.0665161 standard
4.18035 0.0222611 standard
7.09753 0.73506 standard
7.82098 0.734968 standard
2.91171 0.583549 standard
3.01079 0.910771 standard
3.4128 0.090656 standard
3.5275 0.309378 standard
3.60866 0.34847 standard
3.70024 0.864359 standard
3.73648 1.0 standard
3.8291 0.294384 standard
3.95794 0.122567 standard
4.06063 0.0385981 standard
7.09752 0.979226 standard
7.82098 0.979172 standard
2.74195 0.0209281 standard
2.92944 0.628292 standard
3.00094 0.957967 standard
3.46151 0.080931 standard
3.55981 0.318606 standard
3.61214 0.381882 standard
3.68865 0.745271 standard
3.75305 0.852108 standard
3.82691 0.323125 standard
3.92206 0.156266 standard
3.99993 0.0470961 standard
7.09752 0.999117 standard
7.82093 1.0 standard
2.76109 0.0230571 standard
2.9361 0.635161 standard
2.99837 0.957876 standard
3.47857 0.077053 standard
3.56898 0.3232 standard
3.61076 0.418704 standard
3.68606 0.729074 standard
3.75274 0.732376 standard
3.82566 0.346259 standard
3.9108 0.167855 standard
3.98014 0.050247 standard
7.09752 0.998994 standard
7.82093 1.0 standard
2.7783 0.025581 standard
2.94091 0.632844 standard
2.9959 0.944778 standard
3.14693 0.0272011 standard
3.49206 0.075538 standard
3.5761 0.329243 standard
3.61121 0.47016 standard
3.68348 0.706898 standard
3.7443 0.501923 standard
3.75867 0.501652 standard
3.79258 0.228297 standard
3.82466 0.367043 standard
3.90234 0.178599 standard
3.96488 0.054166 standard
7.09752 1.00001 standard
7.82093 0.998851 standard
2.86324 0.0513799 standard
2.89973 0.0691934 standard
2.93771 0.423493 standard
2.96153 0.57041 standard
2.97431 0.596562 standard
2.98941 0.525438 standard
3.03354 0.0710349 standard
3.06527 0.0545852 standard
3.55399 0.0717693 standard
3.58681 0.199414 standard
3.6032 0.239252 standard
3.62525 0.607388 standard
3.65185 0.286552 standard
3.6757 0.488999 standard
3.70716 0.245954 standard
3.79511 0.15185 standard
3.82542 0.38928 standard
3.86908 0.238719 standard
3.89838 0.0609032 standard
7.09752 1.00005 standard
7.82093 0.997787 standard
2.89069 0.0771117 standard
2.91575 0.0960751 standard
2.94098 0.412444 standard
2.96634 0.723521 standard
2.98881 0.399881 standard
3.01778 0.106897 standard
3.03866 0.0932482 standard
3.57497 0.0725841 standard
3.59707 0.198304 standard
3.60767 0.210196 standard
3.63133 0.497396 standard
3.64244 0.400874 standard
3.6714 0.423814 standard
3.69293 0.243942 standard
3.82051 0.287115 standard
3.82965 0.384285 standard
3.85874 0.273332 standard
3.86778 0.181373 standard
7.09752 0.996584 standard
7.82093 1.0 standard
2.90411 0.109253 standard
2.92244 0.121452 standard
2.94141 0.401659 standard
2.96007 0.45354 standard
2.97303 0.394836 standard
2.98856 0.39508 standard
3.01034 0.136509 standard
3.02628 0.124617 standard
3.58548 0.07399 standard
3.60211 0.200159 standard
3.61052 0.218394 standard
3.61998 0.24984 standard
3.627 0.263073 standard
3.6399 0.459715 standard
3.65532 0.130729 standard
3.66915 0.392789 standard
3.68547 0.247759 standard
3.79749 0.0148192 standard
3.82462 0.313707 standard
3.8321 0.346614 standard
3.85406 0.266511 standard
3.86152 0.218926 standard
7.09752 1.00019 standard
7.82098 1.00019 standard
2.91157 0.138138 standard
2.9264 0.150241 standard
2.94142 0.383498 standard
2.95651 0.407151 standard
2.97648 0.38612 standard
2.98897 0.398484 standard
3.00626 0.158049 standard
3.01909 0.147231 standard
3.59176 0.0746557 standard
3.6051 0.200573 standard
3.61197 0.221941 standard
3.61937 0.240053 standard
3.62539 0.240469 standard
3.6328 0.156527 standard
3.64362 0.362142 standard
3.65675 0.155531 standard
3.66778 0.371581 standard
3.68088 0.249187 standard
3.82738 0.328163 standard
3.8338 0.330763 standard
3.85141 0.268431 standard
3.85781 0.244561 standard
7.09752 0.994433 standard
7.82093 1.0 standard
2.91633 0.161424 standard
2.92887 0.169484 standard
2.94127 0.370078 standard
2.95395 0.377385 standard
2.97882 0.377779 standard
2.98941 0.386309 standard
3.00372 0.172447 standard
3.01446 0.162348 standard
3.59588 0.0731002 standard
3.60707 0.199355 standard
3.6129 0.221778 standard
3.61904 0.239389 standard
3.62431 0.233873 standard
3.62997 0.14129 standard
3.63568 0.137286 standard
3.6466 0.328912 standard
3.65755 0.180815 standard
3.66684 0.359348 standard
3.67779 0.25224 standard
3.82938 0.326055 standard
3.83503 0.323487 standard
3.8496 0.271946 standard
3.85525 0.25485 standard
7.09752 1.00043 standard
7.82093 0.993379 standard
2.91965 0.174815 standard
2.93049 0.183784 standard
2.94105 0.364196 standard
2.95194 0.362945 standard
2.98066 0.364038 standard
2.9898 0.368817 standard
3.00204 0.184597 standard
3.01129 0.17548 standard
3.59893 0.0742974 standard
3.6085 0.201078 standard
3.61358 0.222085 standard
3.61871 0.237767 standard
3.62344 0.232724 standard
3.62818 0.133834 standard
3.63317 0.119594 standard
3.64873 0.314769 standard
3.65809 0.198362 standard
3.66614 0.349291 standard
3.67554 0.253538 standard
3.83098 0.321565 standard
3.83584 0.319046 standard
3.84839 0.271531 standard
3.85334 0.260375 standard
7.09757 1.0 standard
7.82093 1.0 standard
2.92094 0.180583 standard
2.93111 0.189674 standard
2.94092 0.360306 standard
2.95115 0.357956 standard
2.98143 0.359982 standard
2.98998 0.364298 standard
3.00139 0.190642 standard
3.01003 0.181807 standard
3.60011 0.0750102 standard
3.609 0.201705 standard
3.61375 0.223218 standard
3.61858 0.238207 standard
3.62307 0.228446 standard
3.62736 0.132761 standard
3.63218 0.114809 standard
3.64959 0.31113 standard
3.65832 0.205481 standard
3.66589 0.346289 standard
3.67465 0.255194 standard
3.83164 0.320391 standard
3.83625 0.31791 standard
3.84799 0.273162 standard
3.85258 0.263923 standard
7.09757 1.0 standard
7.82093 1.0 standard
2.92211 0.184792 standard
2.93168 0.193561 standard
2.94082 0.353747 standard
2.95043 0.35076 standard
2.98212 0.352836 standard
2.99018 0.357299 standard
3.00082 0.194377 standard
3.00894 0.185834 standard
3.60109 0.0749957 standard
3.60948 0.200959 standard
3.61398 0.222676 standard
3.61843 0.236006 standard
3.62279 0.225292 standard
3.62665 0.131358 standard
3.6313 0.110465 standard
3.65033 0.305834 standard
3.65857 0.210153 standard
3.66564 0.341073 standard
3.67386 0.254642 standard
3.83223 0.317196 standard
3.83655 0.315309 standard
3.84749 0.272359 standard
3.85189 0.263332 standard
7.09752 1.00077 standard
7.82093 0.991577 standard
2.92397 0.194319 standard
2.9325 0.202999 standard
2.94062 0.347438 standard
2.94917 0.343657 standard
2.98328 0.346536 standard
2.99043 0.351107 standard
2.99993 0.203538 standard
3.00711 0.195641 standard
3.60286 0.0763183 standard
3.61034 0.205726 standard
3.61435 0.226365 standard
3.61827 0.238808 standard
3.62215 0.22351 standard
3.62558 0.129469 standard
3.62971 0.106367 standard
3.65157 0.301862 standard
3.65891 0.220333 standard
3.66525 0.336531 standard
3.67257 0.257288 standard
3.83319 0.316224 standard
3.83706 0.315965 standard
3.84689 0.277175 standard
3.85073 0.268969 standard
7.09752 1.00094 standard
7.82098 1.00094 standard
2.92476 0.196156 standard
2.93282 0.204749 standard
2.94052 0.340842 standard
2.94865 0.336708 standard
2.98378 0.339589 standard
2.9906 0.344096 standard
2.99959 0.205444 standard
3.00639 0.197411 standard
3.60354 0.0771888 standard
3.61061 0.203882 standard
3.61444 0.224168 standard
3.61819 0.23633 standard
3.62189 0.222457 standard
3.62509 0.129502 standard
3.62902 0.103975 standard
3.65214 0.296552 standard
3.65909 0.221812 standard
3.6651 0.33109 standard
3.67203 0.255438 standard
3.8336 0.311694 standard
3.83736 0.314942 standard
3.84659 0.27588 standard
3.85027 0.269497 standard
7.09752 0.989386 standard
7.82093 1.0 standard
2.92545 0.199656 standard
2.93314 0.208434 standard
2.94047 0.33872 standard
2.94815 0.334012 standard
2.98425 0.336888 standard
2.99073 0.341549 standard
2.99924 0.20875 standard
3.00572 0.201264 standard
3.60423 0.0776202 standard
3.61101 0.206843 standard
3.61459 0.225494 standard
3.61808 0.238025 standard
3.62167 0.222359 standard
3.62471 0.128584 standard
3.62843 0.102782 standard
3.65261 0.295567 standard
3.65921 0.225782 standard
3.66492 0.329488 standard
3.67153 0.256378 standard
3.834 0.311344 standard
3.83756 0.314717 standard
3.84629 0.276681 standard
3.84985 0.271403 standard
7.09752 0.988276 standard
7.82093 1.0 standard
2.92664 0.206185 standard
2.93363 0.215095 standard
2.94027 0.334423 standard
2.94731 0.329663 standard
2.98504 0.332173 standard
2.99095 0.337284 standard
2.99869 0.215526 standard
3.00458 0.207741 standard
3.60542 0.0789871 standard
3.61147 0.20737 standard
3.61481 0.227624 standard
3.61803 0.23989 standard
3.6212 0.223189 standard
3.62391 0.128179 standard
3.62745 0.100037 standard
3.65346 0.293256 standard
3.65946 0.232555 standard
3.66465 0.326564 standard
3.67067 0.258686 standard
3.83469 0.31201 standard
3.83786 0.315377 standard
3.84589 0.280545 standard
3.84906 0.2764 standard
7.09757 1.0 standard
7.82093 1.0 standard
2.92848 0.214524 standard
2.93443 0.22327 standard
2.93998 0.32472 standard
2.94592 0.319254 standard
2.9863 0.32203 standard
2.99135 0.326794 standard
2.9979 0.223545 standard
3.00285 0.216583 standard
3.60708 0.078835 standard
3.61227 0.20755 standard
3.61507 0.226004 standard
3.61781 0.238085 standard
3.62057 0.217289 standard
3.62286 0.125311 standard
3.62577 0.0971975 standard
3.65477 0.287446 standard
3.65988 0.240479 standard
3.66423 0.319644 standard
3.66935 0.258713 standard
3.83567 0.30579 standard
3.83847 0.309454 standard
3.84518 0.280702 standard
3.84796 0.276013 standard
7.09752 1.00202 standard
7.82093 0.98666 standard
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