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-ascorbate

Simulation outputs:

InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01232
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1
pKa 4.04@25C
pKa 11.7@16C
Note 1 None

Sample description:

Compound Type Concentration
Ascorbate 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
13 3.743 -11.796 6.138 0.224
14 0 3.718 7.413 0.297
15 0 0 4.008 1.843
16 0 0 0 4.503

Spectra

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

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PPM Amplitude Peak Type
0.110124 standard
0.144459 standard
0.735012 standard
0.80614 standard
0.919672 standard
0.873932 standard
0.138237 standard
0.112281 standard
0.30388 standard
0.312622 standard
0.501681 standard
0.250691 standard
0.241788 standard
1.00001 standard
1.00001 standard
0.15134 standard
0.291649 standard
1.0 standard
0.339731 standard
0.321436 standard
0.153251 standard
0.148966 standard
0.0782081 standard
0.0807421 standard
0.046436 standard
0.0563521 standard
0.459624 standard
0.413137 standard
0.264324 standard
0.348764 standard
1.0 standard
0.258978 standard
0.264567 standard
0.151336 standard
0.174613 standard
0.114297 standard
0.0644074 standard
0.0702186 standard
0.491223 standard
0.453222 standard
0.349775 standard
0.400995 standard
1.0 standard
0.227456 standard
0.235469 standard
0.156461 standard
0.21987 standard
0.137368 standard
0.0782789 standard
0.081842 standard
0.504449 standard
0.474468 standard
0.382288 standard
0.422794 standard
1.0 standard
0.216627 standard
0.224924 standard
0.159695 standard
0.235175 standard
0.146276 standard
0.0836598 standard
0.086388 standard
0.507412 standard
0.480895 standard
0.407011 standard
0.440922 standard
1.00002 standard
0.207732 standard
0.216101 standard
0.163024 standard
0.244507 standard
0.153441 standard
0.0881042 standard
0.090144 standard
0.508752 standard
0.484273 standard
0.0266504 standard
0.506267 standard
0.52719 standard
1.0 standard
0.0511055 standard
0.0269977 standard
0.19616 standard
0.200659 standard
0.290483 standard
0.129809 standard
0.124996 standard
0.576135 standard
0.576089 standard
0.0712239 standard
0.106205 standard
0.728225 standard
0.764314 standard
1.0 standard
0.985131 standard
0.102674 standard
0.0716922 standard
0.290255 standard
0.298169 standard
0.458313 standard
0.222271 standard
0.214107 standard
0.91946 standard
0.923213 standard
0.110077 standard
0.144429 standard
0.734993 standard
0.806157 standard
0.919722 standard
0.873955 standard
0.138205 standard
0.112232 standard
0.303892 standard
0.312637 standard
0.501715 standard
0.250688 standard
0.241781 standard
1.00001 standard
1.00001 standard
0.137662 standard
0.169496 standard
0.683659 standard
0.961687 standard
1.00003 standard
0.778068 standard
0.163175 standard
0.142772 standard
0.290969 standard
0.299859 standard
0.487698 standard
0.251077 standard
0.242209 standard
0.978095 standard
0.978421 standard
0.132053 standard
0.157468 standard
0.527314 standard
1.00002 standard
0.587032 standard
0.150279 standard
0.137043 standard
0.229625 standard
0.236764 standard
0.395672 standard
0.204318 standard
0.197114 standard
0.789688 standard
0.789746 standard
0.193454 standard
0.224858 standard
0.653751 standard
0.771905 standard
0.733496 standard
0.716982 standard
0.215285 standard
0.201438 standard
0.289099 standard
0.298575 standard
0.49959 standard
0.263187 standard
0.25364 standard
1.00005 standard
1.00005 standard
0.201103 standard
0.23247 standard
0.634026 standard
0.712 standard
0.676601 standard
0.692025 standard
0.222722 standard
0.209886 standard
0.284836 standard
0.294016 standard
0.507004 standard
0.263721 standard
0.255038 standard
1.0 standard
1.0 standard
0.211246 standard
0.242029 standard
0.62619 standard
0.686367 standard
0.654543 standard
0.681071 standard
0.235697 standard
0.221251 standard
0.286901 standard
0.295899 standard
0.509276 standard
0.262768 standard
0.252962 standard
0.998199 standard
1.00024 standard
0.231905 standard
0.26282 standard
0.608761 standard
0.660355 standard
0.63264 standard
0.658332 standard
0.255769 standard
0.239912 standard
0.284387 standard
0.293958 standard
0.507974 standard
0.266423 standard
0.256837 standard
1.00116 standard
1.00118 standard
0.239111 standard
0.269539 standard
0.609175 standard
0.644993 standard
0.62069 standard
0.645961 standard
0.26572 standard
0.24722 standard
0.286941 standard
0.295886 standard
0.503329 standard
0.266773 standard
0.256914 standard
1.00133 standard
0.988014 standard
0.243424 standard
0.268044 standard
0.59543 standard
0.62633 standard
0.596644 standard
0.629302 standard
0.269969 standard
0.251609 standard
0.283665 standard
0.292408 standard
0.505428 standard
0.264427 standard
0.254876 standard
1.00092 standard
1.00091 standard
0.256515 standard
0.280965 standard
0.583154 standard
0.607422 standard
0.581642 standard
0.623512 standard
0.283081 standard
0.269792 standard
0.285697 standard
0.294227 standard
0.500695 standard
0.267186 standard
0.258056 standard
1.00017 standard
1.00016 standard
0.29021 standard
0.308824 standard
0.577265 standard
0.582342 standard
0.582521 standard
0.601147 standard
0.305773 standard
0.293205 standard
0.269055 standard
0.279273 standard
0.52237 standard
0.279262 standard
0.26905 standard
1.00013 standard
1.00013 standard
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