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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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

L-Asparagine

Simulation outputs:

InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01952
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Note 1 Copied spin matrix from bmse000030

Sample description:

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

Spin System Matrix

10 11 12
10 2.851 -16.953 7.714
11 0 2.936 4.136
12 0 0 3.989

Spectra

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

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PPM Amplitude Peak Type
2.82829 0.515704 standard
2.84099 0.506873 standard
2.85656 0.968823 standard
2.86925 0.980464 standard
2.92094 0.985601 standard
2.92797 1.00002 standard
2.9492 0.527719 standard
2.95623 0.512101 standard
3.97906 0.761976 standard
3.9861 0.790904 standard
3.99174 0.790887 standard
3.99878 0.761976 standard
2.37684 0.00969613 standard
2.80103 0.477704 standard
2.82884 0.494478 standard
2.96194 1.00001 standard
3.25246 0.0189171 standard
3.5641 0.00865013 standard
3.85244 0.29342 standard
3.98271 0.272153 standard
4.01622 0.257831 standard
4.14678 0.176714 standard
2.54619 0.016769 standard
2.65794 0.0116432 standard
2.82888 0.477852 standard
2.85544 0.493566 standard
2.94049 1.0 standard
3.13785 0.022686 standard
3.89518 0.282741 standard
3.9818 0.281075 standard
4.00534 0.271846 standard
4.09206 0.200932 standard
2.62936 0.0292074 standard
2.71403 0.020566 standard
2.84125 0.540737 standard
2.86959 0.561744 standard
2.92926 1.0 standard
3.08134 0.0361462 standard
3.14465 0.0149104 standard
3.91769 0.324796 standard
3.98153 0.328834 standard
4.00161 0.319676 standard
4.0655 0.251183 standard
2.65673 0.0402106 standard
2.73251 0.0289084 standard
2.84511 0.622737 standard
2.87455 0.650087 standard
2.9233 1.0 standard
2.92711 0.995377 standard
3.06272 0.0482928 standard
3.1185 0.022323 standard
3.92532 0.377304 standard
3.98152 0.383471 standard
4.00045 0.373281 standard
4.05668 0.300187 standard
2.67844 0.0526315 standard
2.74715 0.038761 standard
2.84793 0.695547 standard
2.87857 0.730898 standard
2.91746 1.0 standard
2.92725 0.986215 standard
3.04805 0.0617306 standard
3.0978 0.0313861 standard
3.93147 0.424994 standard
3.98153 0.432363 standard
3.99965 0.421223 standard
4.04974 0.34591 standard
2.77275 0.140909 standard
2.80896 0.126807 standard
2.85756 0.724425 standard
2.89422 1.00003 standard
2.89925 0.965755 standard
2.9228 0.811993 standard
2.98461 0.152879 standard
3.0076 0.117038 standard
3.95973 0.469044 standard
3.98277 0.487033 standard
3.99585 0.476656 standard
4.01891 0.439322 standard
2.80181 0.284856 standard
2.82661 0.267618 standard
2.85825 0.926623 standard
2.88304 1.0 standard
2.90924 0.96322 standard
2.9239 0.993176 standard
2.96567 0.300876 standard
2.98033 0.26509 standard
3.96934 0.6473 standard
3.98403 0.66251 standard
3.9941 0.64351 standard
4.00879 0.619507 standard
2.8154 0.385372 standard
2.83424 0.366779 standard
2.85785 0.959332 standard
2.87669 0.983035 standard
2.91469 0.977145 standard
2.92539 1.00002 standard
2.95704 0.394383 standard
2.96784 0.368928 standard
3.9742 0.689196 standard
3.98491 0.717543 standard
3.99302 0.717232 standard
4.00384 0.688808 standard
2.82323 0.457391 standard
2.83841 0.444517 standard
2.85715 0.964497 standard
2.87233 0.980889 standard
2.91836 0.981941 standard
2.92678 1.00002 standard
2.95218 0.468041 standard
2.9607 0.448355 standard
3.97708 0.72923 standard
3.9856 0.757313 standard
3.99233 0.757653 standard
4.00076 0.729761 standard
2.82829 0.515633 standard
2.84099 0.5068 standard
2.85656 0.968812 standard
2.86925 0.980456 standard
2.92094 0.985597 standard
2.92797 1.00002 standard
2.9492 0.527651 standard
2.95623 0.512028 standard
3.97906 0.761941 standard
3.9861 0.79088 standard
3.99174 0.790863 standard
3.99878 0.761942 standard
2.83186 0.562997 standard
2.84277 0.557077 standard
2.85606 0.971942 standard
2.86697 0.980266 standard
2.92282 0.988259 standard
2.92886 1.00002 standard
2.94712 0.576377 standard
2.95306 0.563661 standard
3.98045 0.787812 standard
3.98649 0.817601 standard
3.99134 0.817589 standard
3.99739 0.787812 standard
2.83325 0.583404 standard
2.84347 0.578705 standard
2.85577 0.973184 standard
2.86598 0.980166 standard
2.92361 0.989298 standard
2.92926 1.00002 standard
2.94623 0.596704 standard
2.95187 0.585053 standard
3.98104 0.79964 standard
3.98659 0.828141 standard
3.99125 0.828132 standard
3.9968 0.79964 standard
2.83444 0.601162 standard
2.84396 0.597347 standard
2.85557 0.972667 standard
2.86519 0.978571 standard
2.92441 0.99026 standard
2.92956 1.00002 standard
2.94553 0.615006 standard
2.95078 0.604358 standard
3.98154 0.808216 standard
3.98679 0.838566 standard
3.99105 0.838558 standard
3.9963 0.808216 standard
2.83642 0.634138 standard
2.84495 0.631907 standard
2.85527 0.975418 standard
2.8637 0.979567 standard
2.9256 0.991672 standard
2.93025 1.00002 standard
2.94444 0.649576 standard
2.949 0.64051 standard
3.98233 0.826479 standard
3.98699 0.856256 standard
3.99085 0.856251 standard
3.99551 0.826479 standard
2.83722 0.648107 standard
2.84525 0.64644 standard
2.85507 0.975348 standard
2.8631 0.978794 standard
2.92609 0.992295 standard
2.93045 1.00002 standard
2.94395 0.663408 standard
2.9483 0.654972 standard
3.98263 0.833101 standard
3.98709 0.863223 standard
3.99075 0.864052 standard
3.99511 0.834282 standard
2.83791 0.66131 standard
2.84565 0.660331 standard
2.85487 0.976044 standard
2.86261 0.978765 standard
2.92659 0.992798 standard
2.93075 1.00002 standard
2.94355 0.676883 standard
2.94771 0.66898 standard
3.98302 0.841387 standard
3.98719 0.871839 standard
3.99065 0.871835 standard
3.99482 0.841387 standard
2.8392 0.68464 standard
2.84624 0.684656 standard
2.85458 0.976796 standard
2.86162 0.978398 standard
2.92738 0.993651 standard
2.93114 1.00002 standard
2.94275 0.70091 standard
2.94652 0.693917 standard
3.98352 0.853922 standard
3.98729 0.884296 standard
3.99045 0.88331 standard
3.99432 0.85253 standard
2.84109 0.722504 standard
2.84704 0.723689 standard
2.85418 0.977865 standard
2.86013 0.978031 standard
2.92867 0.994876 standard
2.93184 1.00002 standard
2.94166 0.738562 standard
2.94493 0.732827 standard
3.98431 0.872595 standard
3.98758 0.904317 standard
3.99026 0.905513 standard
3.99343 0.87429 standard
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