Guided Ideographic Spin System Model Optimization

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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)

D-L-glyceraldehyde

Simulation outputs:

InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01985
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1
Note 1 hydrated aldehyde

Sample description:

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

Spin System Matrix

8 9 10 7
8 3.61 -12.4 6.401 0
9 0 3.743 3.509 0
10 0 0 3.574 5.558
7 0 0 0 4.938

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
3.55334 0.182646 standard
3.56134 0.19194 standard
3.56887 0.421839 standard
3.57683 0.476251 standard
3.58312 0.511776 standard
3.58859 1.0001 standard
3.60338 0.129705 standard
3.61737 0.685041 standard
3.63311 0.41427 standard
3.70037 0.0238478 standard
3.71168 0.0679151 standard
3.7277 0.504884 standard
3.73425 0.569217 standard
3.75646 0.398685 standard
3.76292 0.311017 standard
3.77893 0.0327483 standard
4.93192 0.801758 standard
4.94504 0.807021 standard
3.44022 0.0847731 standard
3.49656 0.138162 standard
3.65721 1.0 standard
3.94329 0.0358551 standard
4.76783 0.0319311 standard
4.87698 0.240425 standard
5.0031 0.209987 standard
3.42802 0.0500113 standard
3.49931 0.190253 standard
3.51901 0.190045 standard
3.65853 1.0 standard
3.75077 0.176026 standard
3.83751 0.04 standard
3.86791 0.0565084 standard
3.97047 0.0197711 standard
4.8988 0.313404 standard
4.97663 0.305077 standard
3.46571 0.0807504 standard
3.52899 0.439387 standard
3.60132 0.49942 standard
3.63618 0.842356 standard
3.6641 1.0 standard
3.73877 0.314288 standard
3.83131 0.112196 standard
3.90674 0.040332 standard
4.90934 0.489436 standard
4.96797 0.5021 standard
3.47795 0.101111 standard
3.53764 0.619988 standard
3.59882 0.562812 standard
3.63347 0.953 standard
3.67047 1.0 standard
3.73492 0.424888 standard
3.77898 0.097427 standard
3.81979 0.153908 standard
3.88619 0.0554392 standard
4.91237 0.61458 standard
4.96507 0.633605 standard
3.48767 0.106444 standard
3.54396 0.697028 standard
3.5962 0.553122 standard
3.63179 0.943941 standard
3.67579 1.00001 standard
3.73215 0.469352 standard
3.77181 0.111281 standard
3.8108 0.175263 standard
3.87015 0.0636191 standard
4.91466 0.642668 standard
4.96265 0.658999 standard
3.53167 0.171736 standard
3.5707 0.937351 standard
3.58671 0.962888 standard
3.62288 1.0 standard
3.65326 0.4869 standard
3.70009 0.363266 standard
3.7204 0.420274 standard
3.72961 0.708604 standard
3.77223 0.374235 standard
3.80177 0.0971147 standard
4.92537 0.80085 standard
4.9517 0.796335 standard
3.54625 0.167482 standard
3.55605 0.148875 standard
3.56676 0.422925 standard
3.58686 1.0 standard
3.61946 0.731183 standard
3.64018 0.409251 standard
3.69809 0.0588846 standard
3.7094 0.16311 standard
3.72355 0.383096 standard
3.73192 0.628092 standard
3.76174 0.393544 standard
3.76975 0.2106 standard
3.78409 0.0659568 standard
3.79507 0.022164 standard
4.92959 0.707751 standard
4.9474 0.708995 standard
3.55335 0.183862 standard
3.56134 0.193232 standard
3.56887 0.42472 standard
3.57683 0.479762 standard
3.58315 0.5177 standard
3.58857 1.00003 standard
3.60338 0.130449 standard
3.61737 0.689619 standard
3.63311 0.417012 standard
3.70037 0.0240287 standard
3.71168 0.0684421 standard
3.7277 0.508262 standard
3.73425 0.573022 standard
3.75646 0.401308 standard
3.76292 0.313062 standard
3.77893 0.0329963 standard
4.93192 0.807086 standard
4.94504 0.812381 standard
3.55759 0.222761 standard
3.56423 0.254118 standard
3.56993 0.490133 standard
3.5766 0.523932 standard
3.58104 0.464863 standard
3.58705 0.561264 standard
3.59224 0.722746 standard
3.60482 0.211354 standard
3.61613 0.74931 standard
3.62876 0.482455 standard
3.7017 0.0140562 standard
3.71167 0.0327271 standard
3.72981 0.638032 standard
3.73579 0.633523 standard
3.75355 0.475472 standard
3.75952 0.4228 standard
3.77758 0.0183593 standard
4.93319 1.00029 standard
4.94377 1.00027 standard
3.56045 0.226066 standard
3.56606 0.268524 standard
3.5706 0.486792 standard
3.57633 0.505406 standard
3.58002 0.427425 standard
3.58524 0.438437 standard
3.59511 0.637302 standard
3.60563 0.263232 standard
3.61519 0.701699 standard
3.62579 0.472835 standard
3.71126 0.0157054 standard
3.73157 0.617327 standard
3.7369 0.602376 standard
3.75175 0.47547 standard
3.75697 0.439836 standard
4.93395 1.00033 standard
4.94296 0.995333 standard
3.56242 0.2306 standard
3.56732 0.281107 standard
3.57111 0.484561 standard
3.57609 0.504486 standard
3.57922 0.413455 standard
3.58385 0.396762 standard
3.59714 0.599176 standard
3.60625 0.302883 standard
3.61449 0.67332 standard
3.62361 0.471245 standard
3.71075 0.00895201 standard
3.73305 0.604157 standard
3.7377 0.588756 standard
3.75045 0.479539 standard
3.7551 0.451166 standard
4.9346 1.00013 standard
4.94234 0.996407 standard
3.56321 0.233435 standard
3.5678 0.286315 standard
3.57131 0.487855 standard
3.57599 0.50542 standard
3.57881 0.411337 standard
3.58336 0.382671 standard
3.59798 0.591087 standard
3.60651 0.31999 standard
3.61424 0.665155 standard
3.62271 0.472655 standard
3.73364 0.597655 standard
3.7381 0.583879 standard
3.74996 0.483595 standard
3.75431 0.456733 standard
4.93479 1.00016 standard
4.94209 0.999839 standard
3.5639 0.235583 standard
3.56818 0.289673 standard
3.57152 0.480884 standard
3.57588 0.504871 standard
3.57851 0.408211 standard
3.58276 0.372777 standard
3.59872 0.582637 standard
3.6067 0.332426 standard
3.614 0.653998 standard
3.62197 0.472957 standard
3.73424 0.592247 standard
3.7384 0.580012 standard
3.74946 0.484735 standard
3.75362 0.459061 standard
4.93504 1.00062 standard
4.94187 0.9976 standard
3.56499 0.238775 standard
3.56886 0.292114 standard
3.57184 0.478839 standard
3.57567 0.506991 standard
3.57802 0.402433 standard
3.58188 0.357716 standard
3.60001 0.567507 standard
3.60705 0.355679 standard
3.61365 0.640818 standard
3.62068 0.475116 standard
3.73518 0.58563 standard
3.7389 0.574727 standard
3.74876 0.480169 standard
3.75253 0.464814 standard
4.93544 1.00067 standard
4.94152 1.00074 standard
3.56548 0.240783 standard
3.56914 0.295107 standard
3.57194 0.486358 standard
3.57558 0.500165 standard
3.57784 0.398154 standard
3.58148 0.35217 standard
3.60051 0.562086 standard
3.60725 0.364861 standard
3.61345 0.63472 standard
3.62019 0.475685 standard
3.73557 0.582686 standard
3.7391 0.572733 standard
3.74846 0.482876 standard
3.75204 0.468016 standard
4.93556 1.00017 standard
4.94133 1.0008 standard
3.56588 0.241205 standard
3.56945 0.300274 standard
3.57205 0.48058 standard
3.57547 0.503618 standard
3.57764 0.394134 standard
3.58118 0.345325 standard
3.60101 0.556286 standard
3.6074 0.372997 standard
3.6133 0.626292 standard
3.61969 0.475483 standard
3.73592 0.576636 standard
3.7393 0.568868 standard
3.74826 0.485346 standard
3.75159 0.472184 standard
4.93571 1.00003 standard
4.9412 0.997655 standard
3.56667 0.245575 standard
3.56983 0.306192 standard
3.57215 0.481598 standard
3.57537 0.503225 standard
3.57735 0.391657 standard
3.58049 0.339211 standard
3.60185 0.550376 standard
3.60765 0.385683 standard
3.61305 0.618005 standard
3.61885 0.475584 standard
3.73656 0.571737 standard
3.7397 0.564176 standard
3.74777 0.488501 standard
3.75085 0.474694 standard
4.93596 0.997025 standard
4.94095 1.00003 standard
3.56775 0.253593 standard
3.57051 0.314714 standard
3.57247 0.487391 standard
3.57518 0.499648 standard
3.57687 0.391461 standard
3.5795 0.32962 standard
3.60314 0.540247 standard
3.6081 0.407796 standard
3.61266 0.603341 standard
3.61751 0.479755 standard
3.73755 0.565651 standard
3.7402 0.568373 standard
3.74707 0.494996 standard
3.74971 0.49101 standard
4.9363 1.00003 standard
4.94056 0.999994 standard
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