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 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-Phenylalanine

Simulation outputs:

InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01863
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
Note 1 Oscar Li

Sample description:

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

Spin System Matrix

13 14 15 16 17 18 19 20
13 7.363 7.312 7.312 0 0 0 0 0
14 0 7.413 1.498 7.609 0 0 0 0
15 0 0 7.413 0 7.609 0 0 0
16 0 0 0 7.315 1.5 0 0 0
17 0 0 0 0 7.315 0 0 0
18 0 0 0 0 0 3.117 -14.379 8.102
19 0 0 0 0 0 0 3.27 4.932
20 0 0 0 0 0 0 0 3.978

Spectra

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

Help

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PPM Amplitude Peak Type
0.230461 standard
0.238188 standard
0.317439 standard
0.312111 standard
0.320505 standard
0.323983 standard
0.240843 standard
0.236464 standard
0.283406 standard
0.311406 standard
0.311399 standard
0.283406 standard
0.786553 standard
1.00027 standard
0.17952 standard
0.402155 standard
0.423592 standard
0.635915 standard
0.793308 standard
0.300894 standard
0.00757513 standard
0.115907 standard
0.131785 standard
0.308131 standard
0.0144971 standard
0.101001 standard
0.0827981 standard
0.073249 standard
0.0484651 standard
1.0 standard
0.0159381 standard
0.0197631 standard
0.144884 standard
0.16809 standard
0.257525 standard
0.249658 standard
0.0231292 standard
0.0148011 standard
0.114985 standard
0.106206 standard
0.0987146 standard
0.070319 standard
1.0 standard
0.029687 standard
0.03463 standard
0.18445 standard
0.256334 standard
0.29629 standard
0.251425 standard
0.038022 standard
0.028552 standard
0.142978 standard
0.139472 standard
0.13182 standard
0.0996881 standard
0.0942961 standard
1.0 standard
0.038143 standard
0.0438471 standard
0.204459 standard
0.399005 standard
0.26518 standard
0.0470782 standard
0.0373294 standard
0.157875 standard
0.156583 standard
0.148861 standard
0.115147 standard
0.117082 standard
0.830463 standard
1.0 standard
0.0247751 standard
0.0471201 standard
0.0534842 standard
0.222314 standard
0.487711 standard
0.278897 standard
0.0565412 standard
0.0467151 standard
0.171544 standard
0.172326 standard
0.164621 standard
0.129608 standard
0.141998 standard
0.827818 standard
1.0 standard
0.0291501 standard
0.117359 standard
0.129019 standard
0.281389 standard
0.308693 standard
0.291531 standard
0.313855 standard
0.128731 standard
0.123069 standard
0.228589 standard
0.24205 standard
0.235374 standard
0.200792 standard
0.380607 standard
0.774068 standard
0.29685 standard
0.285282 standard
1.00001 standard
0.37551 standard
0.113913 standard
0.1814 standard
0.193304 standard
0.333385 standard
0.35049 standard
0.345495 standard
0.355239 standard
0.196112 standard
0.188732 standard
0.282717 standard
0.303196 standard
0.294789 standard
0.265466 standard
0.635885 standard
1.00004 standard
0.312849 standard
0.608717 standard
0.811643 standard
0.585713 standard
0.183627 standard
0.20463 standard
0.213385 standard
0.325885 standard
0.326166 standard
0.331568 standard
0.336254 standard
0.215593 standard
0.209576 standard
0.277487 standard
0.304481 standard
0.301942 standard
0.274528 standard
0.709275 standard
1.00016 standard
0.167712 standard
0.331302 standard
0.500073 standard
0.71069 standard
0.672752 standard
0.227257 standard
0.220124 standard
0.227349 standard
0.320425 standard
0.316706 standard
0.324619 standard
0.328446 standard
0.230154 standard
0.225251 standard
0.279997 standard
0.308117 standard
0.30748 standard
0.279974 standard
0.755542 standard
1.00023 standard
0.170568 standard
0.364342 standard
0.452473 standard
0.665027 standard
0.743851 standard
0.267055 standard
0.230439 standard
0.238169 standard
0.31743 standard
0.3121 standard
0.320497 standard
0.323976 standard
0.240824 standard
0.236444 standard
0.283394 standard
0.311403 standard
0.311396 standard
0.283393 standard
0.78652 standard
1.00027 standard
0.179499 standard
0.402148 standard
0.423603 standard
0.635947 standard
0.792964 standard
0.300922 standard
0.237863 standard
0.245594 standard
0.31449 standard
0.308815 standard
0.317398 standard
0.320654 standard
0.248192 standard
0.244137 standard
0.2854 standard
0.314283 standard
0.314533 standard
0.285835 standard
0.815114 standard
1.0 standard
0.189296 standard
0.431798 standard
0.404757 standard
0.62359 standard
0.826802 standard
0.328587 standard
0.24046 standard
0.248367 standard
0.312646 standard
0.306677 standard
0.315449 standard
0.318684 standard
0.251194 standard
0.247253 standard
0.286271 standard
0.314983 standard
0.314705 standard
0.285799 standard
0.821828 standard
1.00006 standard
0.194375 standard
0.44301 standard
0.39856 standard
0.613824 standard
0.842266 standard
0.340045 standard
0.242396 standard
0.2501 standard
0.310471 standard
0.304519 standard
0.313302 standard
0.316416 standard
0.252781 standard
0.248961 standard
0.286116 standard
0.314057 standard
0.314054 standard
0.286116 standard
0.831961 standard
1.0005 standard
0.200447 standard
0.454913 standard
0.391208 standard
0.603282 standard
0.850667 standard
0.343438 standard
0.246482 standard
0.254525 standard
0.308503 standard
0.302077 standard
0.311006 standard
0.314032 standard
0.257356 standard
0.25374 standard
0.287081 standard
0.314461 standard
0.314459 standard
0.287081 standard
0.845863 standard
1.00027 standard
0.208251 standard
0.47202 standard
0.380428 standard
0.597778 standard
0.86592 standard
0.36314 standard
0.249811 standard
0.257743 standard
0.30939 standard
0.30297 standard
0.312024 standard
0.315051 standard
0.260445 standard
0.256805 standard
0.289394 standard
0.317146 standard
0.317144 standard
0.289394 standard
0.86051 standard
1.00013 standard
0.214438 standard
0.482139 standard
0.377999 standard
0.596042 standard
0.879491 standard
0.369296 standard
0.251006 standard
0.258837 standard
0.307959 standard
0.301546 standard
0.310718 standard
0.313653 standard
0.262091 standard
0.25863 standard
0.288822 standard
0.317101 standard
0.317099 standard
0.288822 standard
0.864649 standard
1.00003 standard
0.216879 standard
0.487317 standard
0.372382 standard
0.584548 standard
0.886987 standard
0.377688 standard
0.255232 standard
0.263475 standard
0.308392 standard
0.301457 standard
0.310614 standard
0.313553 standard
0.266256 standard
0.26283 standard
0.291486 standard
0.320026 standard
0.319616 standard
0.29079 standard
0.882257 standard
1.00004 standard
0.22341 standard
0.496681 standard
0.366008 standard
0.583294 standard
0.896995 standard
0.388758 standard
0.259764 standard
0.267791 standard
0.306207 standard
0.299298 standard
0.308506 standard
0.311448 standard
0.271144 standard
0.267781 standard
0.292152 standard
0.322389 standard
0.322869 standard
0.292982 standard
0.896602 standard
1.00002 standard
0.232844 standard
0.516187 standard
0.354396 standard
0.575648 standard
0.922497 standard
0.407468 standard
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