Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

HEPES

Simulation outputs:

InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14) Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.02025
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
Note 1 QM for shifts
Note 2 28,28 and 24,25?26,27 and 30,31
Note 3 ring protons exchange broadened
Note 4 copied from bmse000202 and reprocessed

Sample description:

Compound Type Concentration
HEPES Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 1%
Show/Hide Spin System Matrix

Spin System Matrix

16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
16 2.851 -12.35 0 0 7.0 7.0 0 0 0 0 0 0 0 0 0 0
17 0 2.851 0 0 7.0 7.0 0 0 0 0 0 0 0 0 0 0
18 0 0 2.851 -12.126 0 0 0 0 0 0 0 0 0 0 0 0
19 0 0 0 2.851 0 0 7.0 7.0 0 0 0 0 0 0 0 0
20 0 0 0 0 3.128 -11.929 7.0 7.0 0 0 0 0 0 0 0 0
21 0 0 0 0 0 3.128 0.839 -1.1 0 0 0 0 0 0 0 0
22 0 0 0 0 0 0 3.128 -11.859 0 0 0 0 0 0 0 0
23 0 0 0 0 0 0 0 3.128 0 0 0 0 0 0 0 0
24 0 0 0 0 0 0 0 0 3.052 -12.965 0 0 4.361 3.259 0 0
25 0 0 0 0 0 0 0 0 0 3.052 0 0 10.018 4.766 0 0
26 0 0 0 0 0 0 0 0 0 0 2.934 -13.37 0 0 12.302 6.822
27 0 0 0 0 0 0 0 0 0 0 0 2.934 0 0 1.801 11.842
28 0 0 0 0 0 0 0 0 0 0 0 0 3.851 -12.708 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 0 3.851 0 0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.15 -15.633
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.15

Spectra

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

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PPM Amplitude Peak Type
0.402643 standard
0.492748 standard
0.221397 standard
0.330052 standard
0.520031 standard
0.305982 standard
0.255029 standard
0.67838 standard
0.025896 standard
0.0260485 standard
0.0288025 standard
0.524289 standard
0.801139 standard
0.555859 standard
1.00031 standard
0.517264 standard
0.526024 standard
0.686435 standard
0.430464 standard
0.320812 standard
0.561488 standard
0.0310514 standard
0.0135403 standard
0.531112 standard
0.795696 standard
0.510105 standard
0.0125891 standard
1.0 standard
0.433609 standard
0.0881831 standard
0.220781 standard
0.2217 standard
0.0985661 standard
0.187606 standard
0.291191 standard
0.311766 standard
0.622176 standard
1.0 standard
0.991143 standard
0.670406 standard
0.254429 standard
0.220375 standard
0.130819 standard
0.0430341 standard
0.293645 standard
0.34342 standard
0.159235 standard
0.278636 standard
0.399918 standard
0.379358 standard
0.490907 standard
0.851005 standard
0.855484 standard
0.886813 standard
1.0 standard
0.871552 standard
0.836255 standard
0.319646 standard
0.302859 standard
0.176838 standard
0.0312201 standard
0.351408 standard
0.439893 standard
0.219778 standard
0.338122 standard
0.430917 standard
0.466234 standard
0.522901 standard
0.956683 standard
0.846607 standard
0.911033 standard
1.0 standard
0.956094 standard
0.933875 standard
0.52155 standard
0.368066 standard
0.350608 standard
0.308467 standard
0.207921 standard
0.0285361 standard
0.392957 standard
0.501911 standard
0.258707 standard
0.331284 standard
0.398394 standard
0.437626 standard
0.463885 standard
0.855588 standard
0.684269 standard
0.787205 standard
0.800984 standard
1.00001 standard
0.463869 standard
0.360663 standard
0.284501 standard
0.20045 standard
0.0223191 standard
0.360687 standard
0.468613 standard
0.247383 standard
0.361008 standard
0.48207 standard
0.476982 standard
0.354781 standard
0.533997 standard
0.455689 standard
0.373335 standard
0.745428 standard
0.524182 standard
0.81702 standard
0.728296 standard
1.0 standard
0.611624 standard
0.610678 standard
0.602028 standard
0.397274 standard
0.358149 standard
0.015278 standard
0.475505 standard
0.6665 standard
0.394496 standard
0.0120221 standard
0.363219 standard
0.421305 standard
0.423508 standard
0.263993 standard
0.468556 standard
0.451431 standard
0.319235 standard
0.697552 standard
0.0704025 standard
0.0702291 standard
0.497198 standard
0.77923 standard
0.598242 standard
1.00011 standard
0.593234 standard
0.648925 standard
0.636988 standard
0.44992 standard
0.013566 standard
0.482577 standard
0.70313 standard
0.436291 standard
0.011592 standard
0.371275 standard
0.428892 standard
0.229636 standard
0.471485 standard
0.302611 standard
0.671596 standard
0.0414586 standard
0.0527241 standard
0.491572 standard
0.764486 standard
0.552389 standard
1.00011 standard
0.568636 standard
0.568835 standard
0.671733 standard
0.488342 standard
0.013061 standard
0.49226 standard
0.728685 standard
0.463062 standard
0.0116732 standard
0.384561 standard
0.453739 standard
0.219975 standard
0.49099 standard
0.300402 standard
0.258662 standard
0.668432 standard
0.0309321 standard
0.032892 standard
0.033287 standard
0.505147 standard
0.777703 standard
0.545947 standard
0.0910421 standard
1.00029 standard
0.543785 standard
0.547277 standard
0.678987 standard
0.442641 standard
0.526589 standard
0.013143 standard
0.509949 standard
0.75989 standard
0.482934 standard
0.01204 standard
0.402612 standard
0.492755 standard
0.221433 standard
0.330098 standard
0.520074 standard
0.306016 standard
0.255079 standard
0.678382 standard
0.025903 standard
0.0260425 standard
0.0288115 standard
0.5243 standard
0.801182 standard
0.555871 standard
1.00031 standard
0.517324 standard
0.526076 standard
0.686493 standard
0.430526 standard
0.320874 standard
0.561506 standard
0.0310613 standard
0.0135434 standard
0.53111 standard
0.795723 standard
0.510105 standard
0.012521 standard
0.424537 standard
0.522617 standard
0.227611 standard
0.341297 standard
0.552331 standard
0.318311 standard
0.263501 standard
0.700382 standard
0.0231564 standard
0.0226188 standard
0.0267894 standard
0.553509 standard
0.844864 standard
0.572643 standard
0.0542971 standard
0.446213 standard
1.00005 standard
0.494712 standard
0.51098 standard
0.691879 standard
0.429012 standard
0.317221 standard
0.600601 standard
0.0304373 standard
0.0137535 standard
0.55665 standard
0.839679 standard
0.544949 standard
0.0137258 standard
0.436342 standard
0.0522536 standard
0.542056 standard
0.232399 standard
0.345443 standard
0.581654 standard
0.326442 standard
0.267328 standard
0.714951 standard
0.022256 standard
0.0215051 standard
0.0260993 standard
0.569719 standard
0.868436 standard
0.581715 standard
0.0483395 standard
0.45299 standard
1.00053 standard
0.483484 standard
0.505662 standard
0.713529 standard
0.427733 standard
0.317954 standard
0.620092 standard
0.0302044 standard
0.0140553 standard
0.569511 standard
0.863437 standard
0.562662 standard
0.0140724 standard
0.450487 standard
0.0444581 standard
0.566487 standard
0.240072 standard
0.34983 standard
0.586705 standard
0.336193 standard
0.272209 standard
0.732622 standard
0.0216451 standard
0.0207744 standard
0.0255287 standard
0.583154 standard
0.895795 standard
0.602534 standard
0.0441134 standard
0.464306 standard
1.00005 standard
0.474924 standard
0.50212 standard
0.728665 standard
0.430355 standard
0.325658 standard
0.644198 standard
0.030209 standard
0.0145343 standard
0.591194 standard
0.897445 standard
0.579542 standard
0.014544 standard
0.474732 standard
0.0343194 standard
0.614246 standard
0.250889 standard
0.3625 standard
0.627694 standard
0.350311 standard
0.284451 standard
0.763524 standard
0.020616 standard
0.0195447 standard
0.024848 standard
0.613974 standard
0.940582 standard
0.627179 standard
0.038023 standard
0.485177 standard
1.00102 standard
0.458731 standard
0.49564 standard
0.744856 standard
0.434863 standard
0.327145 standard
0.667231 standard
0.0298565 standard
0.0152985 standard
0.621624 standard
0.94735 standard
0.61331 standard
0.0153077 standard
0.487554 standard
0.031043 standard
0.627736 standard
0.257165 standard
0.375602 standard
0.634601 standard
0.358926 standard
0.288825 standard
0.778172 standard
0.0203511 standard
0.0191318 standard
0.0246125 standard
0.636764 standard
0.960633 standard
0.639652 standard
0.0360061 standard
0.496778 standard
1.00127 standard
0.455951 standard
0.494741 standard
0.745678 standard
0.441439 standard
0.329629 standard
0.704005 standard
0.0297726 standard
0.0155911 standard
0.636484 standard
0.965804 standard
0.636553 standard
0.0156989 standard
0.499619 standard
0.0284763 standard
0.654938 standard
0.261544 standard
0.384348 standard
0.660827 standard
0.36676 standard
0.293764 standard
0.793788 standard
0.0200833 standard
0.0187829 standard
0.024457 standard
0.649667 standard
0.988456 standard
0.651627 standard
0.0343541 standard
0.508146 standard
1.00151 standard
0.44744 standard
0.494519 standard
0.767983 standard
0.445849 standard
0.332294 standard
0.704693 standard
0.029653 standard
0.0159983 standard
0.65079 standard
0.998362 standard
0.651391 standard
0.0161093 standard
0.506654 standard
0.0239866 standard
0.659715 standard
0.2674 standard
0.382926 standard
0.672843 standard
0.372268 standard
0.294647 standard
0.80074 standard
0.0190077 standard
0.017696 standard
0.0234745 standard
0.651528 standard
1.00034 standard
0.665562 standard
0.0308611 standard
0.513661 standard
0.972231 standard
0.422622 standard
0.476985 standard
0.769935 standard
0.43893 standard
0.325389 standard
0.733644 standard
0.028482 standard
0.0161863 standard
0.666949 standard
0.998917 standard
0.656776 standard
0.016332 standard
0.504394 standard
0.0191031 standard
0.664186 standard
0.266101 standard
0.381319 standard
0.661314 standard
0.364814 standard
0.282707 standard
0.782623 standard
0.017136 standard
0.0157509 standard
0.0215342 standard
0.650322 standard
1.00017 standard
0.664762 standard
0.0258984 standard
0.512395 standard
0.906666 standard
0.378015 standard
0.439461 standard
0.741175 standard
0.422142 standard
0.318041 standard
0.719084 standard
0.0263498 standard
0.0161141 standard
0.668824 standard
0.998843 standard
0.645454 standard
0.0161753 standard
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