Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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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)

Guanosine

Simulation outputs:

InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00850
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
Note 1 None

Sample description:

Compound Type Concentration
Guanosine Solute saturatedmM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

23 27 26 25 24 21 22
23 7.849 0 0 0 0 0 0
27 0 5.869 6.876 0 0 0 0
26 0 0 4.796 5.2 0 0 0
25 0 0 0 4.404 2.6 0 0
24 0 0 0 0 4.265 3.289 2.526
21 0 0 0 0 0 3.811 -12.991
22 0 0 0 0 0 0 3.89

Spectra

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

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PPM Amplitude Peak Type
0.181717 standard
0.181717 standard
0.342705 standard
0.343318 standard
0.350974 standard
0.352378 standard
0.187141 standard
0.185294 standard
0.148793 standard
0.34196 standard
0.346459 standard
0.158406 standard
0.274751 standard
0.27147 standard
0.30136 standard
0.271153 standard
0.264022 standard
0.286939 standard
0.297972 standard
0.251085 standard
0.504881 standard
0.504882 standard
1.0 standard
0.00986713 standard
0.0126551 standard
0.600596 standard
1.00001 standard
0.162367 standard
0.32977 standard
0.499093 standard
0.415019 standard
0.25358 standard
0.244425 standard
0.165086 standard
0.304817 standard
0.183367 standard
0.529006 standard
0.386535 standard
0.938261 standard
0.0198211 standard
0.022588 standard
0.571761 standard
0.623129 standard
0.970897 standard
0.0275912 standard
0.0270231 standard
0.158114 standard
0.354433 standard
0.362329 standard
0.425145 standard
0.155321 standard
0.394921 standard
0.266521 standard
0.278682 standard
0.207905 standard
0.339785 standard
0.22658 standard
0.550469 standard
0.44837 standard
1.0 standard
0.0302763 standard
0.0330112 standard
0.518617 standard
0.628543 standard
0.750883 standard
0.6851 standard
0.034938 standard
0.0327844 standard
0.153903 standard
0.355815 standard
0.358929 standard
0.18722 standard
0.307862 standard
0.184682 standard
0.370497 standard
0.267046 standard
0.277198 standard
0.23304 standard
0.33473 standard
0.236976 standard
0.541169 standard
0.463738 standard
1.0 standard
0.0358498 standard
0.0382606 standard
0.500377 standard
0.684596 standard
0.749071 standard
0.623471 standard
0.040057 standard
0.0382743 standard
0.153237 standard
0.355975 standard
0.359153 standard
0.176702 standard
0.299234 standard
0.196859 standard
0.362792 standard
0.267303 standard
0.276034 standard
0.24121 standard
0.331854 standard
0.23962 standard
0.537539 standard
0.468468 standard
1.0 standard
0.0416154 standard
0.0445295 standard
0.486049 standard
0.8392 standard
0.584588 standard
0.0455363 standard
0.0438619 standard
0.152784 standard
0.357031 standard
0.356927 standard
0.171262 standard
0.294115 standard
0.206543 standard
0.355337 standard
0.267506 standard
0.273816 standard
0.246706 standard
0.328654 standard
0.241536 standard
0.534693 standard
0.472254 standard
1.0 standard
0.0969005 standard
0.101228 standard
0.415309 standard
0.45443 standard
0.433151 standard
0.455823 standard
0.10238 standard
0.101817 standard
0.15211 standard
0.351949 standard
0.349534 standard
0.158276 standard
0.279558 standard
0.248111 standard
0.322351 standard
0.269024 standard
0.266505 standard
0.271655 standard
0.31229 standard
0.248992 standard
0.519595 standard
0.489755 standard
1.0 standard
0.136022 standard
0.138069 standard
0.377826 standard
0.397838 standard
0.388718 standard
0.405832 standard
0.143716 standard
0.143025 standard
0.152416 standard
0.348922 standard
0.345735 standard
0.156189 standard
0.27634 standard
0.262034 standard
0.310244 standard
0.270145 standard
0.26304 standard
0.278432 standard
0.305377 standard
0.252298 standard
0.515033 standard
0.494557 standard
1.0 standard
0.164623 standard
0.164213 standard
0.354113 standard
0.36137 standard
0.369089 standard
0.373516 standard
0.169545 standard
0.167153 standard
0.14787 standard
0.342593 standard
0.345551 standard
0.159712 standard
0.275256 standard
0.268235 standard
0.304608 standard
0.2703 standard
0.265662 standard
0.286313 standard
0.299963 standard
0.249597 standard
0.504922 standard
0.504923 standard
1.0 standard
0.181735 standard
0.181734 standard
0.342672 standard
0.343285 standard
0.350936 standard
0.352339 standard
0.187156 standard
0.18531 standard
0.148777 standard
0.341919 standard
0.346416 standard
0.158386 standard
0.274737 standard
0.271452 standard
0.301334 standard
0.271139 standard
0.264015 standard
0.286916 standard
0.297945 standard
0.251082 standard
0.504878 standard
0.504879 standard
1.0 standard
0.193951 standard
0.194196 standard
0.330295 standard
0.33053 standard
0.338648 standard
0.339813 standard
0.199369 standard
0.197844 standard
0.149245 standard
0.340893 standard
0.348056 standard
0.157345 standard
0.274069 standard
0.273859 standard
0.298998 standard
0.271609 standard
0.262885 standard
0.288628 standard
0.297868 standard
0.252204 standard
0.504949 standard
0.504949 standard
1.0 standard
0.203059 standard
0.203452 standard
0.321213 standard
0.321214 standard
0.329205 standard
0.330213 standard
0.209202 standard
0.20791 standard
0.150765 standard
0.340288 standard
0.34315 standard
0.156403 standard
0.279318 standard
0.280508 standard
0.29234 standard
0.266751 standard
0.257506 standard
0.293366 standard
0.293366 standard
0.257506 standard
0.504905 standard
0.504905 standard
1.0 standard
0.206704 standard
0.207149 standard
0.317399 standard
0.317317 standard
0.324895 standard
0.325856 standard
0.212713 standard
0.211482 standard
0.150922 standard
0.338704 standard
0.344919 standard
0.156789 standard
0.278452 standard
0.280898 standard
0.29195 standard
0.266694 standard
0.257529 standard
0.294564 standard
0.294564 standard
0.25753 standard
0.504842 standard
0.504842 standard
1.0 standard
0.20969 standard
0.21021 standard
0.314267 standard
0.314107 standard
0.321343 standard
0.32225 standard
0.215933 standard
0.214779 standard
0.150522 standard
0.345375 standard
0.348471 standard
0.156517 standard
0.278929 standard
0.281822 standard
0.291367 standard
0.266828 standard
0.257621 standard
0.293466 standard
0.293399 standard
0.257438 standard
0.504862 standard
0.504862 standard
1.0 standard
0.215336 standard
0.215907 standard
0.308337 standard
0.308065 standard
0.314923 standard
0.315767 standard
0.221983 standard
0.220942 standard
0.152322 standard
0.335823 standard
0.339307 standard
0.156479 standard
0.27761 standard
0.282048 standard
0.289299 standard
0.267801 standard
0.257549 standard
0.292317 standard
0.292318 standard
0.25755 standard
0.50491 standard
0.504898 standard
1.0 standard
0.217713 standard
0.218322 standard
0.306719 standard
0.306411 standard
0.313145 standard
0.313949 standard
0.223909 standard
0.222899 standard
0.152932 standard
0.340918 standard
0.34328 standard
0.154353 standard
0.275451 standard
0.282264 standard
0.286578 standard
0.273119 standard
0.257529 standard
0.2923 standard
0.2923 standard
0.25753 standard
0.504914 standard
0.50488 standard
1.0 standard
0.219952 standard
0.220573 standard
0.304083 standard
0.303728 standard
0.311929 standard
0.312693 standard
0.226774 standard
0.22582 standard
0.154122 standard
0.33973 standard
0.339263 standard
0.152396 standard
0.272819 standard
0.287216 standard
0.287217 standard
0.272818 standard
0.257599 standard
0.292679 standard
0.292594 standard
0.257371 standard
0.504945 standard
0.504949 standard
1.0 standard
0.223639 standard
0.224299 standard
0.300386 standard
0.299966 standard
0.307661 standard
0.308393 standard
0.230228 standard
0.229322 standard
0.154268 standard
0.338237 standard
0.342162 standard
0.153519 standard
0.272158 standard
0.286158 standard
0.286158 standard
0.272157 standard
0.257447 standard
0.29456 standard
0.29456 standard
0.257448 standard
0.504902 standard
0.504905 standard
1.0 standard
0.22963 standard
0.230314 standard
0.294975 standard
0.294486 standard
0.302662 standard
0.303329 standard
0.235345 standard
0.234501 standard
0.152233 standard
0.342212 standard
0.33726 standard
0.153051 standard
0.272808 standard
0.287204 standard
0.287204 standard
0.272808 standard
0.257601 standard
0.293055 standard
0.292946 standard
0.257306 standard
0.500178 standard
0.50487 standard
1.0 standard
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