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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View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

D-Glucosaminic-acid

Simulation outputs:

InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01315
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1
Note 1 hsqc assignment

Sample description:

Compound Type Concentration
D-Glucosaminic 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

14 15 16 18 19 17
14 3.829 -11.709 2.59 0 0 0
15 0 3.666 5.978 0 0 0
16 0 0 3.748 8.852 0 0
18 0 0 0 3.766 1.306 0
19 0 0 0 0 3.885 3.759
17 0 0 0 0 0 4.422

Spectra

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

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PPM Amplitude Peak Type
3.63092 0.00803904 standard
3.64846 0.179714 standard
3.65807 0.221612 standard
3.67086 0.261342 standard
3.68109 0.330895 standard
3.70224 0.0162753 standard
3.72895 0.104526 standard
3.73318 0.0977526 standard
3.74653 0.330672 standard
3.75088 0.37802 standard
3.76093 1.00001 standard
3.77864 0.141703 standard
3.79706 0.0187901 standard
3.81627 0.396116 standard
3.81938 0.370362 standard
3.83891 0.306555 standard
3.84305 0.28292 standard
3.88114 0.489616 standard
3.88793 0.485188 standard
4.41848 0.615598 standard
4.42595 0.615593 standard
3.491 0.0202731 standard
3.75263 1.0 standard
3.9258 0.184787 standard
4.38038 0.176234 standard
4.47163 0.131162 standard
3.50137 0.021337 standard
3.56262 0.0320213 standard
3.75003 1.0 standard
3.85069 0.213441 standard
3.91331 0.219795 standard
4.39316 0.219333 standard
4.45473 0.180087 standard
3.55062 0.0351831 standard
3.57591 0.0412431 standard
3.59515 0.0504302 standard
3.74859 1.0 standard
3.86023 0.285753 standard
3.90804 0.315918 standard
4.39995 0.291382 standard
4.44639 0.252127 standard
3.58358 0.051885 standard
3.60601 0.062364 standard
3.74792 1.0 standard
3.86282 0.31514 standard
3.9043 0.379867 standard
4.40236 0.338172 standard
4.44362 0.298228 standard
3.58992 0.0649631 standard
3.61366 0.0752211 standard
3.69103 0.17404 standard
3.74799 1.0 standard
3.76924 0.777892 standard
3.86551 0.356884 standard
3.90146 0.424822 standard
4.40436 0.389248 standard
4.44132 0.347026 standard
3.57839 0.00955613 standard
3.61695 0.1096 standard
3.62763 0.155628 standard
3.64404 0.183797 standard
3.66808 0.137972 standard
3.68016 0.241351 standard
3.68885 0.303915 standard
3.70502 0.32857 standard
3.75326 0.895945 standard
3.76793 1.00003 standard
3.80567 0.572005 standard
3.8597 0.365378 standard
3.87477 0.576265 standard
3.89363 0.560601 standard
4.41307 0.650511 standard
4.43165 0.617769 standard
3.61125 0.012475 standard
3.63388 0.132803 standard
3.63974 0.150388 standard
3.6476 0.177721 standard
3.65266 0.188553 standard
3.67541 0.234176 standard
3.68983 0.325643 standard
3.71605 0.150632 standard
3.7448 0.441033 standard
3.76063 1.0 standard
3.76252 0.994612 standard
3.78813 0.125876 standard
3.81161 0.490256 standard
3.84716 0.308698 standard
3.85217 0.278228 standard
3.87845 0.52505 standard
3.89042 0.536146 standard
4.41612 0.651218 standard
4.42851 0.633154 standard
3.62334 0.0102833 standard
3.64264 0.147742 standard
3.64517 0.154809 standard
3.65395 0.188235 standard
3.65621 0.195559 standard
3.67241 0.23307 standard
3.68435 0.314631 standard
3.70814 0.0276406 standard
3.72397 0.10377 standard
3.7288 0.089363 standard
3.74585 0.353666 standard
3.7511 0.421854 standard
3.76139 1.0001 standard
3.78213 0.118894 standard
3.81432 0.410211 standard
3.84189 0.29505 standard
3.84662 0.270584 standard
3.88007 0.483052 standard
3.88891 0.488774 standard
4.41759 0.601549 standard
4.42693 0.601552 standard
3.63096 0.00803513 standard
3.64846 0.17973 standard
3.65807 0.221625 standard
3.67086 0.261361 standard
3.68109 0.330901 standard
3.70224 0.0162654 standard
3.72894 0.104322 standard
3.73324 0.0979033 standard
3.74653 0.330674 standard
3.75088 0.378005 standard
3.76093 1.00001 standard
3.77864 0.141742 standard
3.79705 0.018781 standard
3.81627 0.396121 standard
3.81938 0.370361 standard
3.83891 0.306594 standard
3.84305 0.282956 standard
3.88114 0.489623 standard
3.88793 0.485195 standard
4.41848 0.615693 standard
4.42595 0.615688 standard
3.65097 0.24867 standard
3.65941 0.303931 standard
3.67006 0.334569 standard
3.67886 0.412163 standard
3.6985 0.0132218 standard
3.73234 0.131931 standard
3.73599 0.129026 standard
3.74701 0.383306 standard
3.75075 0.422291 standard
3.75621 0.463195 standard
3.76133 1.0 standard
3.77627 0.200914 standard
3.81792 0.472208 standard
3.82101 0.439151 standard
3.83699 0.379614 standard
3.84066 0.355205 standard
3.88189 0.585288 standard
3.88729 0.587159 standard
4.41917 0.752635 standard
4.42536 0.752635 standard
3.65298 0.305258 standard
3.66048 0.367264 standard
3.66948 0.393494 standard
3.67724 0.471775 standard
3.69594 0.010727 standard
3.7347 0.153699 standard
3.738 0.154637 standard
3.74725 0.419649 standard
3.7506 0.448356 standard
3.75513 0.446581 standard
3.75846 0.603508 standard
3.76192 1.00001 standard
3.7746 0.26012 standard
3.81926 0.523778 standard
3.82211 0.493533 standard
3.83571 0.436681 standard
3.83887 0.410772 standard
3.88239 0.656091 standard
3.88686 0.659692 standard
4.41956 0.851632 standard
4.42487 0.851632 standard
3.65378 0.321287 standard
3.66095 0.389751 standard
3.66922 0.412706 standard
3.6765 0.487688 standard
3.69462 0.00877648 standard
3.73569 0.162564 standard
3.73874 0.165318 standard
3.7433 0.137179 standard
3.74743 0.432187 standard
3.75055 0.455184 standard
3.75479 0.440508 standard
3.75774 0.538302 standard
3.76212 1.0 standard
3.77392 0.287066 standard
3.81978 0.540962 standard
3.82251 0.514101 standard
3.8352 0.454191 standard
3.83819 0.428135 standard
3.8825 0.688816 standard
3.88662 0.676336 standard
4.41976 0.884531 standard
4.42467 0.884532 standard
3.6545 0.340019 standard
3.66129 0.404598 standard
3.66897 0.422274 standard
3.67596 0.496931 standard
3.69372 0.007904 standard
3.73658 0.169542 standard
3.73944 0.173924 standard
3.7437 0.147667 standard
3.74751 0.440591 standard
3.75044 0.455431 standard
3.75447 0.431673 standard
3.75727 0.500096 standard
3.76229 1.00019 standard
3.77342 0.305352 standard
3.82024 0.552297 standard
3.82293 0.519024 standard
3.8347 0.463881 standard
3.8376 0.437422 standard
3.88265 0.701263 standard
3.88647 0.688407 standard
4.41985 0.903279 standard
4.42458 0.903282 standard
3.65576 0.377204 standard
3.66188 0.435349 standard
3.66862 0.447076 standard
3.67487 0.51961 standard
3.7379 0.18223 standard
3.74054 0.189258 standard
3.74437 0.169278 standard
3.74763 0.458732 standard
3.75035 0.456676 standard
3.75395 0.427526 standard
3.75643 0.464609 standard
3.76257 1.00015 standard
3.77247 0.347432 standard
3.82112 0.578386 standard
3.82352 0.546284 standard
3.83397 0.489356 standard
3.83658 0.464993 standard
3.88294 0.721722 standard
3.88631 0.728521 standard
4.42015 0.947143 standard
4.42428 0.94713 standard
3.65626 0.384277 standard
3.66213 0.449483 standard
3.66847 0.460049 standard
3.67445 0.51735 standard
3.73849 0.188046 standard
3.74098 0.196358 standard
3.74463 0.177696 standard
3.74772 0.466969 standard
3.7503 0.458262 standard
3.75369 0.426433 standard
3.75608 0.454989 standard
3.76267 1.00014 standard
3.7721 0.361069 standard
3.82143 0.574858 standard
3.82383 0.547902 standard
3.83365 0.50023 standard
3.83611 0.47626 standard
3.88303 0.733847 standard
3.88616 0.732375 standard
4.42025 0.962057 standard
4.42418 0.962044 standard
3.6567 0.400312 standard
3.66235 0.46195 standard
3.66835 0.47234 standard
3.674 0.530844 standard
3.73904 0.194552 standard
3.74138 0.204393 standard
3.74479 0.185542 standard
3.74775 0.475673 standard
3.75025 0.458544 standard
3.75349 0.425853 standard
3.75578 0.448443 standard
3.76276 1.00012 standard
3.77164 0.388717 standard
3.8218 0.585963 standard
3.82406 0.559991 standard
3.83345 0.514216 standard
3.83571 0.490964 standard
3.8831 0.74875 standard
3.8861 0.750688 standard
4.42035 0.980992 standard
4.42408 0.981001 standard
3.65755 0.417524 standard
3.6627 0.477452 standard
3.6681 0.48649 standard
3.67333 0.535605 standard
3.73992 0.20255 standard
3.74208 0.214263 standard
3.74521 0.200378 standard
3.74784 0.488702 standard
3.7501 0.45559 standard
3.75313 0.419148 standard
3.75524 0.433905 standard
3.76286 0.984593 standard
3.77106 0.412696 standard
3.82233 0.59076 standard
3.82446 0.562341 standard
3.83294 0.519439 standard
3.83513 0.496787 standard
3.8833 0.757223 standard
3.88593 0.757592 standard
4.42054 1.00027 standard
4.42389 1.00028 standard
3.65878 0.430197 standard
3.66319 0.490279 standard
3.66775 0.492218 standard
3.67221 0.535537 standard
3.74124 0.213462 standard
3.74318 0.224793 standard
3.74576 0.216546 standard
3.74797 0.497958 standard
3.74995 0.434884 standard
3.75253 0.399464 standard
3.75435 0.403481 standard
3.76318 0.945028 standard
3.76996 0.446171 standard
3.77022 0.445559 standard
3.82322 0.581164 standard
3.82505 0.562101 standard
3.83225 0.525738 standard
3.83404 0.508832 standard
3.88348 0.757096 standard
3.88575 0.762429 standard
4.42084 1.00027 standard
4.42369 1.00027 standard
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