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)

O-succinyl-L-homoserine

Simulation outputs:

InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01298
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1
Note 1 18,19?16,17

Sample description:

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

Spin System Matrix

20 21 22 23 18 19 16 17 24
20 2.176 -15.083 6.496 6.188 0 0 0 0 4.983
21 0 2.305 5.645 5.147 0 0 0 0 7.341
22 0 0 4.263 -12.4 0 0 0 0 0
23 0 0 0 4.263 0 0 0 0 0
18 0 0 0 0 2.609 -12.4 6.048 8.768 0
19 0 0 0 0 0 2.609 8.291 4.049 0
16 0 0 0 0 0 0 2.471 -12.4 0
17 0 0 0 0 0 0 0 2.471 0
24 0 0 0 0 0 0 0 0 3.842

Spectra

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

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PPM Amplitude Peak Type
0.0627898 standard
0.143124 standard
0.162092 standard
0.151477 standard
0.255648 standard
0.245313 standard
0.108695 standard
0.108687 standard
0.226915 standard
0.241977 standard
0.155985 standard
0.163078 standard
0.134134 standard
0.0651903 standard
0.435095 standard
0.775476 standard
0.680623 standard
0.0225493 standard
0.0224911 standard
0.68256 standard
0.775083 standard
0.43179 standard
0.290997 standard
0.382548 standard
0.382568 standard
0.291146 standard
0.583677 standard
1.00009 standard
0.583661 standard
0.0889291 standard
0.240596 standard
0.323708 standard
1.0 standard
0.118152 standard
0.18279 standard
0.112991 standard
0.229417 standard
0.344402 standard
0.172943 standard
0.0107011 standard
0.0216061 standard
0.275963 standard
0.337161 standard
0.246438 standard
1.0 standard
0.150533 standard
0.239039 standard
0.130229 standard
0.293027 standard
0.477652 standard
0.250713 standard
0.0172541 standard
0.037101 standard
0.128953 standard
0.323594 standard
0.351887 standard
0.388052 standard
0.345362 standard
0.258566 standard
0.990946 standard
1.0 standard
0.181437 standard
0.207663 standard
0.324702 standard
0.186561 standard
0.410536 standard
0.68382 standard
0.368792 standard
0.0211331 standard
0.046039 standard
0.140992 standard
0.357116 standard
0.462674 standard
0.373744 standard
0.257965 standard
0.284514 standard
1.0 standard
0.997123 standard
0.227428 standard
0.235401 standard
0.362923 standard
0.214543 standard
0.466629 standard
0.783184 standard
0.427893 standard
0.0256311 standard
0.055993 standard
0.15277 standard
0.40394 standard
0.554989 standard
0.421847 standard
0.227081 standard
0.228917 standard
0.305625 standard
1.0 standard
0.996872 standard
0.266964 standard
0.261857 standard
0.397612 standard
0.241879 standard
0.519653 standard
0.878558 standard
0.485124 standard
0.046603 standard
0.105151 standard
0.131734 standard
0.158382 standard
0.306804 standard
0.325541 standard
0.313036 standard
0.288018 standard
0.165192 standard
0.114785 standard
0.0827891 standard
0.326043 standard
0.664677 standard
0.558839 standard
0.687266 standard
0.689652 standard
0.559413 standard
0.660018 standard
0.319321 standard
0.289293 standard
0.39976 standard
0.399658 standard
0.288215 standard
0.579719 standard
1.0 standard
0.578358 standard
0.0566931 standard
0.12869 standard
0.150686 standard
0.153422 standard
0.272162 standard
0.263879 standard
0.121474 standard
0.121974 standard
0.245965 standard
0.256605 standard
0.157685 standard
0.153374 standard
0.123791 standard
0.062688 standard
0.390099 standard
0.751809 standard
0.718316 standard
0.0473233 standard
0.0471788 standard
0.718926 standard
0.748586 standard
0.386514 standard
0.290158 standard
0.385459 standard
0.385388 standard
0.28986 standard
0.581869 standard
1.0 standard
0.581967 standard
0.0628252 standard
0.143356 standard
0.162049 standard
0.15149 standard
0.255675 standard
0.245338 standard
0.10871 standard
0.108702 standard
0.226942 standard
0.242007 standard
0.156009 standard
0.163085 standard
0.134086 standard
0.0650267 standard
0.435089 standard
0.775499 standard
0.680661 standard
0.0225625 standard
0.0225042 standard
0.682596 standard
0.775107 standard
0.431785 standard
0.290932 standard
0.381275 standard
0.381361 standard
0.291328 standard
0.583679 standard
1.00009 standard
0.583663 standard
0.0669165 standard
0.152005 standard
0.171017 standard
0.151171 standard
0.247004 standard
0.235101 standard
0.103513 standard
0.103124 standard
0.217136 standard
0.233681 standard
0.156379 standard
0.170487 standard
0.142103 standard
0.0679754 standard
0.464014 standard
0.786869 standard
0.661962 standard
0.0174075 standard
0.0173364 standard
0.66309 standard
0.784386 standard
0.46086 standard
0.292333 standard
0.380967 standard
0.380973 standard
0.292346 standard
0.586118 standard
1.00013 standard
0.586613 standard
0.0697615 standard
0.158717 standard
0.17634 standard
0.150619 standard
0.238647 standard
0.228825 standard
0.100304 standard
0.0997921 standard
0.210804 standard
0.228787 standard
0.176037 standard
0.147355 standard
0.0701369 standard
0.484169 standard
0.791143 standard
0.648806 standard
0.649971 standard
0.79055 standard
0.481351 standard
0.292744 standard
0.379041 standard
0.379044 standard
0.292752 standard
0.587222 standard
1.0 standard
0.586641 standard
0.0716226 standard
0.164198 standard
0.181232 standard
0.150253 standard
0.236163 standard
0.224215 standard
0.0981576 standard
0.0978244 standard
0.206544 standard
0.224707 standard
0.178645 standard
0.152368 standard
0.0720126 standard
0.494465 standard
0.790875 standard
0.637374 standard
0.638794 standard
0.793374 standard
0.49334 standard
0.293636 standard
0.382027 standard
0.382029 standard
0.293641 standard
0.588724 standard
1.0 standard
0.58872 standard
0.071678 standard
0.164428 standard
0.180587 standard
0.148759 standard
0.229892 standard
0.218007 standard
0.0959953 standard
0.0958659 standard
0.201703 standard
0.221367 standard
0.177851 standard
0.151724 standard
0.0719458 standard
0.497109 standard
0.78468 standard
0.629511 standard
0.629105 standard
0.785371 standard
0.493717 standard
0.29046 standard
0.376886 standard
0.376889 standard
0.290464 standard
0.581797 standard
1.0 standard
0.581794 standard
0.0731582 standard
0.166681 standard
0.183345 standard
0.149663 standard
0.231159 standard
0.218902 standard
0.0959963 standard
0.0956552 standard
0.202541 standard
0.221822 standard
0.181086 standard
0.15445 standard
0.0731725 standard
0.503654 standard
0.791936 standard
0.628994 standard
0.628658 standard
0.790273 standard
0.502699 standard
0.292739 standard
0.380269 standard
0.380271 standard
0.292742 standard
0.587053 standard
1.0 standard
0.58705 standard
0.0738851 standard
0.169151 standard
0.183138 standard
0.147848 standard
0.225721 standard
0.213131 standard
0.0937464 standard
0.0936942 standard
0.197006 standard
0.217085 standard
0.181605 standard
0.154629 standard
0.0733417 standard
0.508806 standard
0.783344 standard
0.616006 standard
0.617619 standard
0.785833 standard
0.505639 standard
0.291104 standard
0.371061 standard
0.37068 standard
0.289982 standard
0.581564 standard
1.0 standard
0.581562 standard
0.0747965 standard
0.170985 standard
0.186955 standard
0.148535 standard
0.227536 standard
0.215194 standard
0.0940303 standard
0.09355 standard
0.196591 standard
0.216915 standard
0.183036 standard
0.156362 standard
0.074576 standard
0.513731 standard
0.787984 standard
0.617712 standard
0.617502 standard
0.791075 standard
0.510309 standard
0.291934 standard
0.375978 standard
0.375979 standard
0.291936 standard
0.58658 standard
1.0 standard
0.586578 standard
0.0758116 standard
0.17198 standard
0.187884 standard
0.150062 standard
0.226397 standard
0.213948 standard
0.0942261 standard
0.0935678 standard
0.197742 standard
0.218473 standard
0.186113 standard
0.159147 standard
0.075439 standard
0.519692 standard
0.796765 standard
0.619087 standard
0.620522 standard
0.795444 standard
0.518092 standard
0.293589 standard
0.383014 standard
0.383015 standard
0.293591 standard
0.590976 standard
1.0 standard
0.590974 standard
0.0752576 standard
0.172494 standard
0.188478 standard
0.147379 standard
0.223205 standard
0.210426 standard
0.091707 standard
0.0914843 standard
0.192272 standard
0.214466 standard
0.184462 standard
0.157523 standard
0.0751347 standard
0.519379 standard
0.783636 standard
0.605087 standard
0.604708 standard
0.780119 standard
0.518258 standard
0.28928 standard
0.37654 standard
0.376541 standard
0.289282 standard
0.579892 standard
1.0 standard
0.57989 standard
0.0782362 standard
0.179811 standard
0.195684 standard
0.149979 standard
0.225951 standard
0.212792 standard
0.092488 standard
0.0918236 standard
0.194424 standard
0.216214 standard
0.190955 standard
0.16437 standard
0.0777372 standard
0.535687 standard
0.800157 standard
0.610801 standard
0.610823 standard
0.803687 standard
0.539098 standard
0.297067 standard
0.37671 standard
0.376711 standard
0.297068 standard
0.593782 standard
1.0 standard
0.593781 standard
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