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)

L-cysteine

Simulation outputs:

InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01509
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Note 1 None

Sample description:

Compound Type Concentration
L-Cysteine 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
8 3.078 -14.965 5.796
9 0 3.014 4.204
10 0 0 3.956

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
2.99573 0.463213 standard
3.00285 0.477048 standard
3.02062 1.00005 standard
3.02774 0.989414 standard
3.06317 0.983353 standard
3.07268 0.975713 standard
3.08816 0.462151 standard
3.09768 0.465125 standard
3.94762 0.745778 standard
3.95495 0.934341 standard
3.95693 0.934355 standard
3.96426 0.745778 standard
2.73282 0.0141751 standard
2.97985 0.725344 standard
3.10364 1.0 standard
3.47751 0.0151191 standard
3.84074 0.29916 standard
3.96468 0.416403 standard
4.08886 0.1798 standard
2.8334 0.0208051 standard
3.00275 0.843513 standard
3.08556 1.0 standard
3.33855 0.0195882 standard
3.87691 0.312515 standard
3.95989 0.502447 standard
4.04285 0.221969 standard
2.82242 0.018258 standard
2.88362 0.033694 standard
3.01408 0.975308 standard
3.07455 1.0 standard
3.20455 0.0225162 standard
3.26904 0.0317792 standard
3.89583 0.374478 standard
3.95816 0.623028 standard
4.02039 0.289573 standard
2.84632 0.0239101 standard
2.90027 0.0416313 standard
3.0186 1.0 standard
3.06794 0.980353 standard
3.0777 0.967399 standard
3.18825 0.028278 standard
3.24586 0.039562 standard
3.90226 0.405776 standard
3.95766 0.674943 standard
4.01306 0.322762 standard
2.86539 0.030465 standard
2.91338 0.0502891 standard
3.01733 0.987279 standard
3.02404 1.00001 standard
3.06365 0.977412 standard
3.07684 0.95595 standard
3.17526 0.0348551 standard
3.22743 0.0481441 standard
3.90741 0.434083 standard
3.95731 0.718006 standard
4.00722 0.353226 standard
2.94796 0.0676022 standard
2.97063 0.0834122 standard
3.02286 0.532165 standard
3.04472 1.0 standard
3.07136 0.535881 standard
3.11888 0.0691506 standard
3.14616 0.0824652 standard
3.93128 0.3172 standard
3.95604 0.449918 standard
3.98119 0.286207 standard
2.97323 0.229285 standard
2.98787 0.250896 standard
3.02311 0.971422 standard
3.03767 1.0 standard
3.05234 0.988877 standard
3.07099 0.9714 standard
3.10214 0.230806 standard
3.12088 0.250265 standard
3.93941 0.626085 standard
3.9547 0.825306 standard
3.95736 0.823586 standard
3.97267 0.600901 standard
2.98492 0.322452 standard
2.99571 0.342456 standard
3.02231 1.00005 standard
3.0331 0.988424 standard
3.05732 0.989681 standard
3.07149 0.970058 standard
3.09471 0.324195 standard
3.10888 0.332686 standard
3.94357 0.672297 standard
3.95473 0.868565 standard
3.95725 0.868435 standard
3.96851 0.671692 standard
2.99147 0.399634 standard
3.00007 0.416103 standard
3.02142 1.00005 standard
3.03002 0.988093 standard
3.06069 0.985273 standard
3.07209 0.973512 standard
3.09064 0.399933 standard
3.10204 0.405303 standard
3.94594 0.712487 standard
3.95478 0.891013 standard
3.9572 0.891298 standard
3.96594 0.713302 standard
2.99573 0.46314 standard
3.00285 0.476979 standard
3.02062 1.00005 standard
3.02774 0.989411 standard
3.06317 0.983347 standard
3.07268 0.975705 standard
3.08816 0.462079 standard
3.09768 0.465053 standard
3.94762 0.745746 standard
3.95495 0.934363 standard
3.95693 0.934377 standard
3.96426 0.745747 standard
2.9986 0.515513 standard
3.00464 0.527291 standard
3.02003 1.00005 standard
3.02606 0.990776 standard
3.06505 0.981621 standard
3.07328 0.976762 standard
3.08638 0.513243 standard
3.0946 0.514204 standard
3.94881 0.772613 standard
3.95499 0.946887 standard
3.95689 0.946897 standard
3.96307 0.772613 standard
2.99979 0.53828 standard
3.00543 0.549341 standard
3.01973 1.00005 standard
3.02537 0.991308 standard
3.06575 0.98115 standard
3.07348 0.977283 standard
3.08578 0.535618 standard
3.09341 0.535975 standard
3.94931 0.784536 standard
3.95509 0.96961 standard
3.95679 0.969617 standard
3.96257 0.784537 standard
3.00078 0.559859 standard
3.00603 0.570227 standard
3.01943 1.00005 standard
3.02477 0.99177 standard
3.06644 0.981756 standard
3.07367 0.978777 standard
3.08518 0.556288 standard
3.09242 0.555941 standard
3.9497 0.796354 standard
3.95508 0.979449 standard
3.9567 0.978941 standard
3.96218 0.794876 standard
3.00237 0.595812 standard
3.00702 0.605018 standard
3.01903 1.00005 standard
3.02368 0.992691 standard
3.06763 0.980029 standard
3.07407 0.978505 standard
3.08429 0.591869 standard
3.09064 0.590512 standard
3.9504 0.814223 standard
3.95516 0.999223 standard
3.95662 0.998631 standard
3.96148 0.81252 standard
3.00306 0.604827 standard
3.00751 0.613654 standard
3.01873 0.988329 standard
3.02318 0.981288 standard
3.06813 0.969416 standard
3.07417 0.96843 standard
3.0839 0.600845 standard
3.08994 0.59911 standard
3.95069 0.812626 standard
3.95526 1.00008 standard
3.95662 1.00008 standard
3.96119 0.812627 standard
3.00366 0.624362 standard
3.00781 0.632672 standard
3.01864 0.995771 standard
3.02279 0.989097 standard
3.06862 0.975466 standard
3.07437 0.974996 standard
3.0836 0.619334 standard
3.08935 0.617193 standard
3.95089 0.824511 standard
3.95524 0.999337 standard
3.95664 1.00006 standard
3.96089 0.826441 standard
3.00465 0.632444 standard
3.00851 0.640045 standard
3.01824 0.967378 standard
3.02209 0.961275 standard
3.06942 0.948673 standard
3.07467 0.949118 standard
3.083 0.628043 standard
3.08826 0.625246 standard
3.95139 0.815938 standard
3.95534 1.00004 standard
3.95654 1.00004 standard
3.96049 0.815938 standard
3.00624 0.662087 standard
3.0094 0.668464 standard
3.01774 0.949197 standard
3.0209 0.944016 standard
3.07061 0.928494 standard
3.07506 0.930149 standard
3.08211 0.655495 standard
3.08657 0.651865 standard
3.95208 0.81993 standard
3.95542 1.00065 standard
3.95646 1.00065 standard
3.9598 0.81993 standard
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