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

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3-4-Dihydroxy-L-phenylalanine

Simulation outputs:

InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01065
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
Note 1 qm

Sample description:

Compound Type Concentration
3,4-Dihydroxy-L-phenylalanine Solute SaturatedmM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 19 17 18 20
15 6.721 8.046 2.089 0 0 0
16 0 6.887 0 0 0 0
19 0 0 6.819 0 0 0
17 0 0 0 2.987 -14.695 7.72
18 0 0 0 0 3.144 4.983
20 0 0 0 0 0 3.913

Spectra

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

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PPM Amplitude Peak Type
2.9628 0.321184 standard
2.97817 0.332604 standard
2.99215 0.468799 standard
3.00761 0.461626 standard
3.1253 0.475908 standard
3.13524 0.481721 standard
3.15464 0.338346 standard
3.16459 0.330611 standard
3.90065 0.413403 standard
3.91079 0.479987 standard
3.91589 0.480262 standard
3.92593 0.413981 standard
6.71133 0.450455 standard
6.71469 0.477615 standard
6.72733 0.546638 standard
6.73069 0.563126 standard
6.81733 1.00008 standard
6.82067 0.958346 standard
6.87907 0.844948 standard
6.89512 0.702481 standard
2.58256 0.0159961 standard
2.77379 0.0243961 standard
2.94965 0.249593 standard
3.01079 0.279868 standard
3.13594 0.58722 standard
3.37317 0.0301171 standard
3.50598 0.0186171 standard
3.77117 0.193998 standard
3.90451 0.175575 standard
3.94954 0.162019 standard
4.08473 0.100919 standard
6.59564 0.0726241 standard
6.80958 1.0 standard
7.02898 0.0824323 standard
2.73213 0.0376992 standard
2.85681 0.0483911 standard
2.97664 0.343068 standard
3.04341 0.406066 standard
3.10242 0.581583 standard
3.12448 0.559233 standard
3.28539 0.0522281 standard
3.37332 0.036901 standard
3.81472 0.256402 standard
3.90464 0.258379 standard
3.93425 0.247278 standard
4.02483 0.165276 standard
6.64391 0.136421 standard
6.8102 0.940148 standard
6.83854 1.0 standard
6.97569 0.16929 standard
2.80382 0.0680291 standard
2.8975 0.0815791 standard
2.98717 0.420886 standard
3.07713 0.7141 standard
3.12484 0.55771 standard
3.24336 0.0839262 standard
3.3085 0.0679985 standard
3.83797 0.316219 standard
3.90486 0.332145 standard
3.92876 0.321482 standard
3.99583 0.227672 standard
6.66707 0.207245 standard
6.76759 0.705583 standard
6.81089 0.937928 standard
6.84807 1.0 standard
6.95017 0.270162 standard
2.82698 0.0856283 standard
2.91045 0.10101 standard
2.99005 0.457093 standard
3.07043 0.953726 standard
3.12431 0.579771 standard
3.2298 0.102354 standard
3.28747 0.0865349 standard
3.84599 0.34483 standard
3.90508 0.367185 standard
3.92706 0.356703 standard
3.98636 0.258113 standard
6.67445 0.243182 standard
6.76339 0.707486 standard
6.81135 0.964266 standard
6.83031 0.885812 standard
6.85228 1.0 standard
6.94203 0.322157 standard
2.84519 0.103254 standard
2.92053 0.119924 standard
2.99197 0.483384 standard
3.06949 0.996811 standard
3.12407 0.595471 standard
3.21917 0.12017 standard
3.27087 0.105297 standard
3.85241 0.367294 standard
3.90536 0.394487 standard
3.92575 0.383966 standard
3.97875 0.283491 standard
6.68015 0.274542 standard
6.76001 0.708962 standard
6.81182 0.985573 standard
6.8271 0.880577 standard
6.85532 1.0 standard
6.93569 0.367955 standard
2.92227 0.213457 standard
2.96048 0.236873 standard
2.99564 0.508511 standard
3.03388 0.555241 standard
3.10234 0.527999 standard
3.12745 0.567389 standard
3.17569 0.231224 standard
3.20082 0.22701 standard
3.88217 0.418263 standard
3.90783 0.463848 standard
3.9197 0.457146 standard
3.94538 0.366368 standard
6.69501 0.363296 standard
6.70313 0.403958 standard
6.73512 0.568177 standard
6.7432 0.633239 standard
6.81489 1.0 standard
6.82294 0.901862 standard
6.86903 0.919429 standard
6.90911 0.570081 standard
2.94546 0.266278 standard
2.97105 0.289914 standard
2.99443 0.48712 standard
3.02 0.510175 standard
3.11451 0.500162 standard
3.13105 0.527168 standard
3.16338 0.289856 standard
3.18003 0.283848 standard
3.89245 0.42333 standard
3.90932 0.479226 standard
3.91763 0.47022 standard
3.93452 0.387234 standard
6.70433 0.411513 standard
6.70974 0.445763 standard
6.73101 0.560786 standard
6.73643 0.596445 standard
6.8162 1.00001 standard
6.82174 0.933204 standard
6.87436 0.880368 standard
6.9011 0.645851 standard
2.95646 0.295144 standard
2.9757 0.312345 standard
2.99314 0.470496 standard
3.01237 0.482422 standard
3.12114 0.486882 standard
3.13354 0.494065 standard
3.15782 0.318521 standard
3.17023 0.308959 standard
3.89759 0.416616 standard
3.91023 0.474538 standard
3.91653 0.466584 standard
3.92919 0.400998 standard
6.70868 0.431798 standard
6.71295 0.462568 standard
6.72877 0.551077 standard
6.73289 0.574428 standard
6.81693 1.0001 standard
6.82102 0.949329 standard
6.87728 0.85531 standard
6.89734 0.679145 standard
2.9628 0.321236 standard
2.97817 0.33265 standard
2.99215 0.46882 standard
3.00761 0.46165 standard
3.1253 0.475925 standard
3.13524 0.481735 standard
3.15464 0.33839 standard
3.16459 0.330659 standard
3.90065 0.413431 standard
3.91079 0.479985 standard
3.91589 0.480261 standard
3.92593 0.414008 standard
6.71133 0.450457 standard
6.71469 0.477619 standard
6.72733 0.546613 standard
6.73069 0.563105 standard
6.81733 1.00009 standard
6.82067 0.958341 standard
6.87907 0.845014 standard
6.89512 0.702573 standard
2.96697 0.333731 standard
2.97986 0.345551 standard
2.99145 0.460384 standard
3.00424 0.4522 standard
3.12817 0.466586 standard
3.13643 0.472026 standard
3.15265 0.351309 standard
3.16093 0.344294 standard
3.90272 0.415472 standard
3.91115 0.481798 standard
3.91543 0.481791 standard
3.92386 0.415471 standard
6.71313 0.461047 standard
6.71593 0.485713 standard
6.72646 0.543549 standard
6.72926 0.555441 standard
6.81758 1.00002 standard
6.82036 0.964952 standard
6.88026 0.836109 standard
6.89363 0.716797 standard
2.96984 0.344841 standard
2.98095 0.356943 standard
2.99086 0.45661 standard
3.00186 0.447676 standard
3.13024 0.462342 standard
3.13733 0.467593 standard
3.15126 0.362811 standard
3.15835 0.356213 standard
3.9042 0.419417 standard
3.91143 0.48769 standard
3.91505 0.487685 standard
3.92228 0.419416 standard
6.71435 0.471729 standard
6.71676 0.494809 standard
6.72571 0.544799 standard
6.72811 0.553375 standard
6.81772 1.00025 standard
6.82018 0.968779 standard
6.88115 0.834549 standard
6.89264 0.731296 standard
2.97103 0.348835 standard
2.98134 0.360778 standard
2.99066 0.454175 standard
3.00087 0.445153 standard
3.13113 0.459905 standard
3.13773 0.465136 standard
3.15067 0.367038 standard
3.15726 0.360536 standard
3.9048 0.420218 standard
3.91152 0.486603 standard
3.91496 0.4866 standard
3.92168 0.420217 standard
6.71483 0.47488 standard
6.71707 0.496991 standard
6.72549 0.543776 standard
6.72773 0.551249 standard
6.81781 1.00038 standard
6.82011 0.970783 standard
6.88155 0.832465 standard
6.89224 0.735926 standard
2.97202 0.353243 standard
2.98174 0.365302 standard
2.99046 0.453344 standard
3.00007 0.444051 standard
3.13183 0.458797 standard
3.13803 0.46392 standard
3.15027 0.372054 standard
3.15637 0.36583 standard
3.90539 0.422894 standard
3.91161 0.488238 standard
3.91487 0.48775 standard
3.92119 0.421941 standard
6.71521 0.480856 standard
6.71727 0.501799 standard
6.72528 0.546281 standard
6.72735 0.552876 standard
6.81789 1.00013 standard
6.82009 0.972475 standard
6.88184 0.833204 standard
6.89185 0.742285 standard
2.97371 0.353491 standard
2.98233 0.365474 standard
2.99006 0.442863 standard
2.99859 0.433331 standard
3.13311 0.447799 standard
3.13863 0.452783 standard
3.14947 0.37153 standard
3.15499 0.365516 standard
3.90618 0.416436 standard
3.9118 0.481646 standard
3.91468 0.481644 standard
3.9203 0.416436 standard
6.71597 0.479403 standard
6.71779 0.498907 standard
6.72486 0.538112 standard
6.72668 0.542669 standard
6.81809 1.00016 standard
6.81989 0.976941 standard
6.88234 0.817023 standard
6.89125 0.737236 standard
2.9744 0.357081 standard
2.98253 0.369037 standard
2.98986 0.442513 standard
2.99799 0.432815 standard
3.13361 0.447564 standard
3.13883 0.45256 standard
3.14908 0.375224 standard
3.15429 0.369243 standard
3.90657 0.418318 standard
3.91189 0.485293 standard
3.91459 0.485291 standard
3.91991 0.418318 standard
6.71625 0.481278 standard
6.718 0.500662 standard
6.72464 0.537634 standard
6.72639 0.54135 standard
6.81807 1.00002 standard
6.81981 0.977815 standard
6.88254 0.817854 standard
6.89106 0.741918 standard
2.97509 0.360004 standard
2.98273 0.371675 standard
2.98976 0.441522 standard
2.9975 0.431876 standard
3.1341 0.446038 standard
3.13912 0.451046 standard
3.14888 0.378236 standard
3.1538 0.372374 standard
3.90687 0.418668 standard
3.91199 0.48839 standard
3.91449 0.488388 standard
3.91961 0.418668 standard
6.71653 0.482853 standard
6.71821 0.501844 standard
6.72453 0.536925 standard
6.72621 0.540036 standard
6.81816 1.0 standard
6.81983 0.978747 standard
6.88274 0.818119 standard
6.89076 0.745838 standard
2.97618 0.364784 standard
2.98312 0.376706 standard
2.98947 0.440443 standard
2.9965 0.430386 standard
3.13499 0.446146 standard
3.13942 0.45105 standard
3.14828 0.382715 standard
3.15281 0.376867 standard
3.90746 0.4208 standard
3.91208 0.488474 standard
3.9144 0.488472 standard
3.91902 0.4208 standard
6.71687 0.483628 standard
6.71853 0.493657 standard
6.72421 0.53864 standard
6.72573 0.540564 standard
6.81825 1.00006 standard
6.81975 0.989946 standard
6.88313 0.817783 standard
6.89046 0.751932 standard
2.97777 0.371021 standard
2.98372 0.383089 standard
2.98907 0.43749 standard
2.99502 0.427091 standard
3.13628 0.441586 standard
3.14012 0.446572 standard
3.14758 0.389357 standard
3.15142 0.383639 standard
3.90835 0.422513 standard
3.91227 0.491361 standard
3.91421 0.491361 standard
3.91813 0.422513 standard
6.71766 0.499067 standard
6.71893 0.508302 standard
6.72378 0.543798 standard
6.72505 0.535229 standard
6.81832 1.00053 standard
6.81958 1.00054 standard
6.88363 0.815803 standard
6.88987 0.759686 standard
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