Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

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)

L-homocitrulline

Simulation outputs:

InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00993
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
Note 1 hsqc connectivities

Sample description:

Compound Type Concentration
L-homocitrulline 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 17 20 21 18 19 22
14 1.414 -12.026 1.529 13.384 0 0 4.348 12.068 0
15 0 1.368 13.384 1.529 0 0 12.068 4.348 0
16 0 0 1.52 -12.4 7.208 6.539 0 0 0
17 0 0 0 1.531 6.539 7.208 0 0 0
20 0 0 0 0 3.092 -12.152 0 0 0
21 0 0 0 0 0 3.103 0 0 0
18 0 0 0 0 0 0 1.881 -14.069 5.028
19 0 0 0 0 0 0 0 1.844 6.939
22 0 0 0 0 0 0 0 0 3.726

Spectra

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

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PPM Amplitude Peak Type
0.00380503 standard
0.0246984 standard
0.039759 standard
0.0825447 standard
0.0912631 standard
0.129162 standard
0.155989 standard
0.125562 standard
0.168204 standard
0.222532 standard
0.196682 standard
0.232478 standard
0.222382 standard
0.237986 standard
0.237522 standard
0.236246 standard
0.185479 standard
0.152796 standard
0.173076 standard
0.169427 standard
0.0949348 standard
0.125016 standard
0.0659873 standard
0.0478962 standard
0.0192406 standard
0.0438298 standard
0.186525 standard
0.188282 standard
0.443497 standard
0.269821 standard
0.487849 standard
0.319873 standard
0.125168 standard
0.119252 standard
0.021341 standard
0.0204758 standard
0.00879435 standard
0.044109 standard
0.0721486 standard
0.184892 standard
0.239216 standard
0.295213 standard
0.275748 standard
0.401621 standard
0.294945 standard
0.255362 standard
0.294619 standard
0.115177 standard
0.169532 standard
0.0710909 standard
0.0674466 standard
0.0375575 standard
0.0240441 standard
0.0576541 standard
0.545304 standard
1.00004 standard
0.514713 standard
0.0575161 standard
0.0234262 standard
0.361425 standard
0.482781 standard
0.474338 standard
0.361386 standard
0.0125871 standard
0.0248901 standard
0.0235131 standard
1.0 standard
0.690641 standard
0.400055 standard
0.235358 standard
0.0956461 standard
0.270104 standard
0.269324 standard
0.494737 standard
0.196288 standard
0.304786 standard
0.13573 standard
0.0464621 standard
0.0414431 standard
0.905541 standard
1.0 standard
0.32747 standard
0.354179 standard
0.433082 standard
0.32598 standard
0.15193 standard
0.364624 standard
0.63762 standard
0.262516 standard
0.291807 standard
0.433475 standard
0.1964 standard
0.0306871 standard
0.064916 standard
0.140727 standard
0.951293 standard
1.0 standard
0.199136 standard
0.29266 standard
0.508327 standard
0.382535 standard
0.17865 standard
0.440179 standard
0.75601 standard
0.3244 standard
0.338278 standard
0.530036 standard
0.254491 standard
0.0344743 standard
0.0722762 standard
0.153442 standard
0.903046 standard
1.0 standard
0.259086 standard
0.151283 standard
0.269369 standard
0.243444 standard
0.530513 standard
0.392372 standard
0.193786 standard
0.0146331 standard
0.480031 standard
0.791229 standard
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0.345477 standard
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0.274129 standard
0.0379522 standard
0.078816 standard
0.0736321 standard
0.167493 standard
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0.712125 standard
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1.0 standard
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0.138671 standard
0.278489 standard
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0.302179 standard
0.00916012 standard
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0.14907 standard
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0.220369 standard
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0.278731 standard
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0.4325 standard
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0.247902 standard
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0.475374 standard
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0.0220441 standard
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0.634419 standard
1.0 standard
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0.00362804 standard
0.0128451 standard
0.0241044 standard
0.0640121 standard
0.156505 standard
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0.267326 standard
0.283192 standard
0.229691 standard
0.167753 standard
0.100668 standard
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1.0 standard
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0.30851 standard
0.475902 standard
0.308502 standard
0.00347212 standard
0.0173859 standard
0.0313652 standard
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0.409237 standard
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0.0158536 standard
0.00680537 standard
0.0306483 standard
0.0555081 standard
0.035894 standard
0.170784 standard
0.349215 standard
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0.350676 standard
0.151961 standard
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1.00007 standard
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0.40189 standard
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0.115211 standard
0.169515 standard
0.0711234 standard
0.0676597 standard
0.0375525 standard
0.0240538 standard
0.0576843 standard
0.544648 standard
1.00004 standard
0.515175 standard
0.0575118 standard
0.0235339 standard
0.361465 standard
0.482758 standard
0.474312 standard
0.361424 standard
0.00434305 standard
0.0060895 standard
0.0339532 standard
0.052017 standard
0.108155 standard
0.156404 standard
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0.186304 standard
0.194016 standard
0.248021 standard
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0.256221 standard
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0.196108 standard
0.193126 standard
0.192129 standard
0.147621 standard
0.0800173 standard
0.082132 standard
0.0693802 standard
0.0574846 standard
0.0144174 standard
0.0140471 standard
0.0183363 standard
0.045048 standard
0.192174 standard
0.215181 standard
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0.305328 standard
0.593177 standard
0.403735 standard
0.149255 standard
0.131046 standard
0.0265355 standard
0.0116532 standard
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0.0814371 standard
0.0849503 standard
0.206227 standard
0.128157 standard
0.227326 standard
0.24691 standard
0.350075 standard
0.51064 standard
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0.152397 standard
0.193482 standard
0.102794 standard
0.103037 standard
0.0523371 standard
0.0349008 standard
0.0783788 standard
0.538669 standard
0.566142 standard
0.996142 standard
1.00001 standard
0.554699 standard
0.524813 standard
0.0786744 standard
0.0343968 standard
0.429945 standard
0.548962 standard
0.543332 standard
0.42972 standard
0.00440224 standard
0.00601816 standard
0.042035 standard
0.0569919 standard
0.062183 standard
0.0636635 standard
0.136458 standard
0.183323 standard
0.20247 standard
0.195831 standard
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0.200405 standard
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0.228249 standard
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0.217415 standard
0.196792 standard
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0.0814278 standard
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0.0650576 standard
0.0117269 standard
0.0106855 standard
0.0207747 standard
0.0478131 standard
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0.191895 standard
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0.564276 standard
0.67274 standard
0.469249 standard
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0.139529 standard
0.0312446 standard
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0.0718202 standard
0.0939422 standard
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0.218269 standard
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0.252865 standard
0.34758 standard
0.418157 standard
0.420166 standard
0.283106 standard
0.274625 standard
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0.357307 standard
0.186017 standard
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0.117985 standard
0.132175 standard
0.0651669 standard
0.045973 standard
0.100603 standard
0.533596 standard
0.571176 standard
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1.00023 standard
0.567795 standard
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0.100777 standard
0.0455012 standard
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0.475102 standard
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0.148389 standard
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0.212694 standard
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0.22131 standard
0.193247 standard
0.230871 standard
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0.59576 standard
0.707481 standard
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0.0346896 standard
0.0333039 standard
0.0164838 standard
0.077238 standard
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0.360858 standard
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1.00037 standard
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0.613157 standard
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1.00026 standard
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0.530562 standard
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0.240038 standard
0.185859 standard
0.376503 standard
0.253913 standard
0.229928 standard
0.14308 standard
0.135068 standard
0.184996 standard
0.0975887 standard
0.0865699 standard
0.174626 standard
0.509836 standard
0.688266 standard
0.995992 standard
1.00046 standard
0.685409 standard
0.508694 standard
0.175976 standard
0.0861609 standard
0.542577 standard
0.670545 standard
0.670649 standard
0.54256 standard
0.0507854 standard
0.0626191 standard
0.0667366 standard
0.0626621 standard
0.160236 standard
0.233929 standard
0.142063 standard
0.130991 standard
0.136017 standard
0.158145 standard
0.236772 standard
0.226466 standard
0.163486 standard
0.143558 standard
0.0787321 standard
0.0216966 standard
0.0165155 standard
0.0147802 standard
0.0181991 standard
0.0683585 standard
0.128644 standard
0.149854 standard
0.225977 standard
0.221889 standard
0.158309 standard
0.130296 standard
0.142575 standard
0.245574 standard
0.170988 standard
0.0723925 standard
0.0773658 standard
0.0712968 standard
0.0616718 standard
0.00380027 standard
0.00307069 standard
0.0292626 standard
0.0441452 standard
0.0577472 standard
0.0895602 standard
0.137417 standard
0.156327 standard
0.307928 standard
0.371045 standard
0.350579 standard
0.562276 standard
0.327341 standard
0.369193 standard
0.26788 standard
0.145454 standard
0.119015 standard
0.0759675 standard
0.049316 standard
0.0366085 standard
0.0246516 standard
0.0847563 standard
0.102119 standard
0.102653 standard
0.178818 standard
0.183527 standard
0.146546 standard
0.249795 standard
0.199086 standard
0.152954 standard
0.28708 standard
0.171821 standard
0.171973 standard
0.14652 standard
0.148446 standard
0.269177 standard
0.184091 standard
0.185434 standard
0.149892 standard
0.296065 standard
0.213992 standard
0.184483 standard
0.122315 standard
0.112185 standard
0.155843 standard
0.0841067 standard
0.0818569 standard
0.161637 standard
0.393539 standard
0.98354 standard
1.0019 standard
0.392213 standard
0.162521 standard
0.0815298 standard
0.436235 standard
0.533535 standard
0.53353 standard
0.436247 standard
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