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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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)

3-Deazauridine

Simulation outputs:

InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.11739
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1
Note 1 All fit except H 20, 21 which are missing - deuterium exchange
Note 2 18?19

Sample description:

Compound Type Concentration
3-deazauridine 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 19 18 27 26 25 24 22 23
20 3.239 -18.6 0 0 0 0 0 0 0 0
21 0 3.275 0 0 0 0 0 0 0 0
19 0 0 6.024 8.391 0 0 0 0 0 0
18 0 0 0 7.533 0 0 0 0 0 0
27 0 0 0 0 6.093 5.108 0 0 0 0
26 0 0 0 0 0 4.324 5.405 0 0 0
25 0 0 0 0 0 0 4.229 5.753 0 0
24 0 0 0 0 0 0 0 4.115 4.615 2.996
22 0 0 0 0 0 0 0 0 3.801 -12.642
23 0 0 0 0 0 0 0 0 0 3.891

Spectra

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

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PPM Amplitude Peak Type
0.163989 standard
0.999999 standard
1.0 standard
0.163993 standard
0.16948 standard
0.1793 standard
0.291357 standard
0.309683 standard
0.29934 standard
0.316064 standard
0.175222 standard
0.181682 standard
0.1213 standard
0.134815 standard
0.160648 standard
0.182384 standard
0.154838 standard
0.178169 standard
0.159504 standard
0.132313 standard
0.236494 standard
0.436192 standard
0.242781 standard
0.265889 standard
0.44222 standard
0.213764 standard
0.581312 standard
0.581473 standard
0.471025 standard
0.470947 standard
0.581038 standard
0.581038 standard
1.0 standard
0.00728413 standard
0.00594712 standard
0.00726212 standard
0.232597 standard
0.36327 standard
0.0805322 standard
0.0736284 standard
0.065407 standard
0.126221 standard
0.0994741 standard
0.136779 standard
0.364033 standard
0.155089 standard
0.0356811 standard
0.0199611 standard
0.224235 standard
0.143689 standard
0.355342 standard
0.0216281 standard
0.286341 standard
0.217469 standard
1.00003 standard
0.00746512 standard
0.00601512 standard
0.00644512 standard
0.00965413 standard
0.130879 standard
0.178276 standard
0.346662 standard
0.0298222 standard
0.039647 standard
0.0366501 standard
0.044101 standard
0.0947981 standard
0.149746 standard
0.239846 standard
0.16517 standard
0.122346 standard
0.136292 standard
0.0273961 standard
0.0327903 standard
0.029555 standard
0.236262 standard
0.0257331 standard
0.168976 standard
0.330816 standard
0.148323 standard
0.0155321 standard
0.279022 standard
0.232187 standard
1.0 standard
0.0119102 standard
0.0147674 standard
0.155299 standard
0.303756 standard
0.239525 standard
0.0151442 standard
0.020851 standard
0.0537432 standard
0.087175 standard
0.100761 standard
0.124142 standard
0.0837532 standard
0.217008 standard
0.140981 standard
0.157796 standard
0.134478 standard
0.043395 standard
0.248763 standard
0.01912 standard
0.38716 standard
0.167329 standard
0.010508 standard
0.283018 standard
0.246562 standard
1.00005 standard
0.0150154 standard
0.018291 standard
0.163494 standard
0.30967 standard
0.232698 standard
0.0118231 standard
0.0226292 standard
0.0254323 standard
0.044317 standard
0.0899291 standard
0.101059 standard
0.084066 standard
0.130278 standard
0.212908 standard
0.183289 standard
0.177549 standard
0.145739 standard
0.0505524 standard
0.257365 standard
0.459339 standard
0.179721 standard
0.00835225 standard
0.288756 standard
0.25544 standard
1.00005 standard
0.0192691 standard
0.0226119 standard
0.172785 standard
0.367045 standard
0.23698 standard
0.00975912 standard
0.0242871 standard
0.0258135 standard
0.0471536 standard
0.0948801 standard
0.10169 standard
0.14944 standard
0.214926 standard
0.21988 standard
0.161412 standard
0.058759 standard
0.269781 standard
0.462392 standard
0.195772 standard
0.00673225 standard
0.299326 standard
0.268053 standard
0.032262 standard
1.00001 standard
1.00001 standard
0.032302 standard
0.0781091 standard
0.086087 standard
0.274027 standard
0.32354 standard
0.286955 standard
0.324363 standard
0.0819452 standard
0.0864931 standard
0.0910048 standard
0.0930281 standard
0.156664 standard
0.151472 standard
0.140424 standard
0.112323 standard
0.187755 standard
0.347061 standard
0.201255 standard
0.23923 standard
0.335193 standard
0.141126 standard
0.451517 standard
0.475821 standard
0.375312 standard
0.373943 standard
0.471951 standard
0.450563 standard
0.071708 standard
1.00002 standard
1.00002 standard
0.071725 standard
0.119979 standard
0.129651 standard
0.288207 standard
0.32016 standard
0.297036 standard
0.324911 standard
0.124463 standard
0.130827 standard
0.106488 standard
0.114402 standard
0.138646 standard
0.170802 standard
0.131068 standard
0.165971 standard
0.150954 standard
0.123181 standard
0.212872 standard
0.394622 standard
0.222901 standard
0.255263 standard
0.392353 standard
0.177883 standard
0.523406 standard
0.524163 standard
0.425073 standard
0.424381 standard
0.522855 standard
0.522855 standard
0.116865 standard
1.0 standard
1.0 standard
0.116866 standard
0.148046 standard
0.157801 standard
0.289612 standard
0.312418 standard
0.29704 standard
0.318076 standard
0.153061 standard
0.159662 standard
0.114699 standard
0.125948 standard
0.150428 standard
0.176473 standard
0.145285 standard
0.172788 standard
0.154371 standard
0.127704 standard
0.225698 standard
0.41667 standard
0.233298 standard
0.260911 standard
0.418108 standard
0.198388 standard
0.555017 standard
0.555328 standard
0.449898 standard
0.449733 standard
0.554644 standard
0.554644 standard
0.164064 standard
0.999999 standard
1.0 standard
0.164068 standard
0.169808 standard
0.179359 standard
0.291358 standard
0.309678 standard
0.299336 standard
0.316055 standard
0.175247 standard
0.181707 standard
0.121303 standard
0.13481 standard
0.16063 standard
0.182365 standard
0.15482 standard
0.17815 standard
0.159491 standard
0.132312 standard
0.236506 standard
0.4362 standard
0.242791 standard
0.265894 standard
0.442233 standard
0.21378 standard
0.581349 standard
0.58151 standard
0.471052 standard
0.470972 standard
0.581076 standard
0.581076 standard
0.210755 standard
1.0 standard
1.0 standard
0.210757 standard
0.187365 standard
0.196551 standard
0.294718 standard
0.31 standard
0.30271 standard
0.316783 standard
0.195066 standard
0.19915 standard
0.127057 standard
0.142472 standard
0.168299 standard
0.187205 standard
0.164343 standard
0.186419 standard
0.16375 standard
0.136792 standard
0.245929 standard
0.451991 standard
0.251465 standard
0.272492 standard
0.460651 standard
0.227034 standard
0.605797 standard
0.605892 standard
0.490386 standard
0.49034 standard
0.605611 standard
0.605611 standard
0.25537 standard
1.0 standard
1.0 standard
0.255371 standard
0.202274 standard
0.207424 standard
0.300306 standard
0.312124 standard
0.311311 standard
0.319582 standard
0.212685 standard
0.210532 standard
0.130004 standard
0.148613 standard
0.175431 standard
0.19107 standard
0.176305 standard
0.192171 standard
0.168482 standard
0.143666 standard
0.256132 standard
0.472914 standard
0.261086 standard
0.279438 standard
0.470871 standard
0.238882 standard
0.628676 standard
0.628737 standard
0.509109 standard
0.509079 standard
0.628493 standard
0.628493 standard
0.276645 standard
1.0 standard
1.0 standard
0.276647 standard
0.21334 standard
0.214733 standard
0.30314 standard
0.3088 standard
0.315513 standard
0.316874 standard
0.220019 standard
0.21842 standard
0.130557 standard
0.151928 standard
0.175696 standard
0.191013 standard
0.181877 standard
0.194616 standard
0.167487 standard
0.148266 standard
0.261054 standard
0.48583 standard
0.265708 standard
0.283367 standard
0.489034 standard
0.244579 standard
0.639495 standard
0.639546 standard
0.518506 standard
0.518481 standard
0.639325 standard
0.639324 standard
0.29715 standard
1.0 standard
1.0 standard
0.297152 standard
0.220165 standard
0.220906 standard
0.308159 standard
0.310597 standard
0.317691 standard
0.318975 standard
0.226041 standard
0.224513 standard
0.132859 standard
0.154816 standard
0.177834 standard
0.192521 standard
0.182921 standard
0.19526 standard
0.172847 standard
0.149831 standard
0.265135 standard
0.493357 standard
0.269533 standard
0.28632 standard
0.493088 standard
0.249562 standard
0.649841 standard
0.649884 standard
0.526326 standard
0.524725 standard
0.649724 standard
0.649724 standard
0.335825 standard
1.0 standard
0.999998 standard
0.335818 standard
0.23145 standard
0.232343 standard
0.315167 standard
0.314684 standard
0.321001 standard
0.322205 standard
0.238088 standard
0.236694 standard
0.137847 standard
0.160122 standard
0.189539 standard
0.200844 standard
0.189008 standard
0.201081 standard
0.177169 standard
0.153599 standard
0.273037 standard
0.500007 standard
0.276802 standard
0.292389 standard
0.499784 standard
0.258731 standard
0.669394 standard
0.669424 standard
0.541754 standard
0.54174 standard
0.669297 standard
0.669297 standard
0.353975 standard
1.0 standard
1.0 standard
0.353975 standard
0.236789 standard
0.237741 standard
0.317196 standard
0.316623 standard
0.323362 standard
0.324525 standard
0.243092 standard
0.241724 standard
0.139976 standard
0.163319 standard
0.192186 standard
0.202617 standard
0.193261 standard
0.204873 standard
0.179195 standard
0.154872 standard
0.276762 standard
0.502713 standard
0.280573 standard
0.295546 standard
0.521057 standard
0.262958 standard
0.678553 standard
0.678579 standard
0.549144 standard
0.549131 standard
0.678464 standard
0.678464 standard
0.371368 standard
0.999997 standard
1.0 standard
0.371377 standard
0.241896 standard
0.242878 standard
0.319226 standard
0.318586 standard
0.325863 standard
0.326983 standard
0.247856 standard
0.246517 standard
0.141877 standard
0.166284 standard
0.197425 standard
0.206764 standard
0.193097 standard
0.204821 standard
0.181333 standard
0.156695 standard
0.280395 standard
0.504823 standard
0.284057 standard
0.298592 standard
0.525236 standard
0.267191 standard
0.687349 standard
0.687372 standard
0.556314 standard
0.556303 standard
0.68721 standard
0.68721 standard
0.40396 standard
1.0 standard
1.0 standard
0.403961 standard
0.251086 standard
0.252149 standard
0.323542 standard
0.322811 standard
0.329399 standard
0.330482 standard
0.257411 standard
0.256143 standard
0.146532 standard
0.170075 standard
0.202024 standard
0.21169 standard
0.198071 standard
0.207873 standard
0.183666 standard
0.159814 standard
0.286982 standard
0.53191 standard
0.290682 standard
0.303966 standard
0.531943 standard
0.274984 standard
0.703712 standard
0.703729 standard
0.569337 standard
0.569329 standard
0.703642 standard
0.703642 standard
0.461122 standard
1.0 standard
1.0 standard
0.461123 standard
0.266809 standard
0.268045 standard
0.331035 standard
0.330098 standard
0.336783 standard
0.337814 standard
0.273373 standard
0.272175 standard
0.153283 standard
0.176664 standard
0.206848 standard
0.216908 standard
0.209749 standard
0.218086 standard
0.189045 standard
0.164792 standard
0.298892 standard
0.540362 standard
0.302235 standard
0.314245 standard
0.540636 standard
0.288695 standard
0.732464 standard
0.732475 standard
0.592884 standard
0.592879 standard
0.732411 standard
0.732411 standard
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