Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

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)

GDP

Simulation outputs:

InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.03181
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Note 1 lr H-C HSQC
Additional coupling constants
Spin Coupling constant
29 10.067
30 5.727

Sample description:

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

Spin System Matrix

31 35 34 33 32 29 30
31 8.105 0 0 0 0 0 0
35 0 5.901 5.238 0 0 0 0
34 0 0 4.681 4.505 0 0 0
33 0 0 0 4.588 4.196 0 0
32 0 0 0 0 4.336 3.286 6.517
29 0 0 0 0 0 4.227 -10.886
30 0 0 0 0 0 0 4.227

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
0.00881725 standard
0.312662 standard
0.345955 standard
0.546945 standard
0.45517 standard
0.392517 standard
0.344447 standard
0.0445801 standard
0.0126381 standard
0.167618 standard
0.350819 standard
0.334687 standard
0.137472 standard
0.265444 standard
0.49943 standard
0.303963 standard
0.306929 standard
0.474944 standard
0.252032 standard
0.533073 standard
0.533187 standard
1.0 standard
0.507497 standard
0.755023 standard
0.760135 standard
0.493547 standard
0.446285 standard
0.387447 standard
1.0 standard
0.655401 standard
0.724223 standard
0.146799 standard
0.204053 standard
0.683896 standard
0.444386 standard
0.176801 standard
0.4872 standard
0.44047 standard
1.0 standard
0.241315 standard
0.486248 standard
0.604313 standard
0.614736 standard
0.658685 standard
0.116733 standard
0.200482 standard
0.465799 standard
0.661743 standard
0.430276 standard
0.185783 standard
0.514362 standard
0.476203 standard
1.0 standard
0.253466 standard
0.489836 standard
0.572559 standard
0.59186 standard
0.600588 standard
0.118192 standard
0.202898 standard
0.444008 standard
0.611899 standard
0.429756 standard
0.188925 standard
0.522344 standard
0.48774 standard
1.0 standard
0.270005 standard
0.552702 standard
0.564542 standard
0.291185 standard
0.123197 standard
0.201749 standard
0.423772 standard
0.526814 standard
0.429874 standard
0.193548 standard
0.527545 standard
0.495717 standard
1.0 standard
0.00913212 standard
0.308036 standard
0.517169 standard
0.464588 standard
0.405364 standard
0.354092 standard
0.206865 standard
0.31467 standard
0.285251 standard
0.121296 standard
0.0146871 standard
0.238293 standard
0.464402 standard
0.316965 standard
0.326357 standard
0.449432 standard
0.220802 standard
0.529434 standard
0.524873 standard
1.0 standard
0.00890213 standard
0.332333 standard
0.539153 standard
0.458458 standard
0.39418 standard
0.344102 standard
0.0495363 standard
0.171667 standard
0.338114 standard
0.317322 standard
0.131602 standard
0.255561 standard
0.486964 standard
0.306476 standard
0.312821 standard
0.465243 standard
0.24054 standard
0.533347 standard
0.533218 standard
1.0 standard
0.00882113 standard
0.31267 standard
0.345997 standard
0.546786 standard
0.455196 standard
0.392566 standard
0.344522 standard
0.044602 standard
0.0126351 standard
0.167645 standard
0.350848 standard
0.334712 standard
0.137487 standard
0.265456 standard
0.499399 standard
0.303881 standard
0.30696 standard
0.474973 standard
0.252047 standard
0.533094 standard
0.533208 standard
1.0 standard
0.00876904 standard
0.318535 standard
0.353438 standard
0.555968 standard
0.453812 standard
0.389925 standard
0.344434 standard
0.0103442 standard
0.165727 standard
0.359203 standard
0.345607 standard
0.141974 standard
0.271998 standard
0.506759 standard
0.302869 standard
0.303723 standard
0.480954 standard
0.259803 standard
0.532866 standard
0.533031 standard
1.0 standard
0.00872525 standard
0.322988 standard
0.359047 standard
0.559371 standard
0.45227 standard
0.389714 standard
0.344737 standard
0.009629 standard
0.165598 standard
0.369318 standard
0.349759 standard
0.145208 standard
0.274884 standard
0.512933 standard
0.304716 standard
0.301958 standard
0.483376 standard
0.265273 standard
0.532964 standard
0.532966 standard
1.0 standard
0.00870903 standard
0.326084 standard
0.362743 standard
0.561886 standard
0.451027 standard
0.389396 standard
0.344646 standard
0.00930012 standard
0.165511 standard
0.37373 standard
0.352963 standard
0.147689 standard
0.277224 standard
0.516987 standard
0.305298 standard
0.300439 standard
0.487366 standard
0.268945 standard
0.532492 standard
0.532494 standard
1.0 standard
0.00872112 standard
0.327288 standard
0.364245 standard
0.413911 standard
0.562725 standard
0.450729 standard
0.389308 standard
0.34517 standard
0.0092105 standard
0.165232 standard
0.373261 standard
0.355893 standard
0.148806 standard
0.279387 standard
0.519588 standard
0.305665 standard
0.300558 standard
0.487425 standard
0.269535 standard
0.533316 standard
0.533317 standard
1.0 standard
0.00876433 standard
0.328467 standard
0.366283 standard
0.415317 standard
0.562541 standard
0.45047 standard
0.389612 standard
0.345286 standard
0.00913588 standard
0.165682 standard
0.374468 standard
0.360529 standard
0.148509 standard
0.279065 standard
0.519235 standard
0.304993 standard
0.300162 standard
0.48479 standard
0.272117 standard
0.532959 standard
0.532961 standard
1.0 standard
0.00871833 standard
0.330561 standard
0.368784 standard
0.418066 standard
0.562205 standard
0.449254 standard
0.390126 standard
0.345522 standard
0.00903 standard
0.168078 standard
0.37917 standard
0.367264 standard
0.150234 standard
0.283384 standard
0.523426 standard
0.308423 standard
0.298361 standard
0.492684 standard
0.274495 standard
0.533675 standard
0.533676 standard
1.0 standard
0.00871345 standard
0.330642 standard
0.367738 standard
0.419905 standard
0.568878 standard
0.448842 standard
0.388096 standard
0.345108 standard
0.00902775 standard
0.167715 standard
0.382751 standard
0.367981 standard
0.151035 standard
0.283377 standard
0.527425 standard
0.309796 standard
0.298216 standard
0.490081 standard
0.274792 standard
0.532492 standard
0.532494 standard
1.0 standard
0.00870301 standard
0.331714 standard
0.369374 standard
0.420247 standard
0.56832 standard
0.448995 standard
0.388421 standard
0.345602 standard
0.00897925 standard
0.168405 standard
0.381984 standard
0.370896 standard
0.151063 standard
0.283734 standard
0.527146 standard
0.308925 standard
0.29922 standard
0.495766 standard
0.275017 standard
0.533917 standard
0.533919 standard
1.0 standard
0.0087625 standard
0.33321 standard
0.370329 standard
0.422791 standard
0.565773 standard
0.446713 standard
0.389431 standard
0.345831 standard
0.00892605 standard
0.167959 standard
0.37907 standard
0.369384 standard
0.153287 standard
0.286252 standard
0.527717 standard
0.308681 standard
0.298176 standard
0.491357 standard
0.277523 standard
0.532957 standard
0.532958 standard
1.0 standard
0.00875568 standard
0.334982 standard
0.37265 standard
0.426114 standard
0.569527 standard
0.446791 standard
0.388528 standard
0.345599 standard
0.00878801 standard
0.167291 standard
0.384162 standard
0.37578 standard
0.154923 standard
0.289775 standard
0.527137 standard
0.307884 standard
0.297685 standard
0.502768 standard
0.280068 standard
0.533917 standard
0.533917 standard
1.0 standard
View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks