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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Download entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

L-Valine

Simulation outputs:

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.00808
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
Note 1 Oscar Li

Sample description:

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

Spin System Matrix

9 10 11 12 13 14 15 16
9 1.033 -12.4 0 0 0 0 7.063 0
10 0 1.033 0 0 0 0 7.063 0
11 0 0 1.033 0 0 0 7.063 0
12 0 0 0 0.98 -12.4 0 7.063 0
13 0 0 0 0 0.98 0 7.063 0
14 0 0 0 0 0 0.98 7.063 0
15 0 0 0 0 0 0 2.266 4.386
16 0 0 0 0 0 0 0 3.599

Spectra

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

Help

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PPM Amplitude Peak Type
0.973939 0.998242 standard
0.985671 1.00028 standard
1.0271 0.999764 standard
1.03886 0.998039 standard
2.2277 0.0085604 standard
2.23935 0.0384465 standard
2.24726 0.0530851 standard
2.25106 0.0927936 standard
2.25857 0.105925 standard
2.26278 0.128142 standard
2.27022 0.128346 standard
2.27441 0.106069 standard
2.28191 0.0928076 standard
2.28578 0.0529517 standard
2.29358 0.0384891 standard
2.3053 0.00854748 standard
3.59564 0.346483 standard
3.6029 0.346517 standard
0.896157 0.716734 standard
0.940014 0.768542 standard
1.0632 1.0 standard
1.10766 0.973091 standard
1.73898 0.0178891 standard
1.888 0.040902 standard
2.05131 0.0660331 standard
2.17252 0.0749431 standard
2.21348 0.0765571 standard
2.33677 0.0704531 standard
2.5158 0.0440941 standard
2.69146 0.0183311 standard
2.87099 0.00545013 standard
3.54895 0.25729 standard
3.65405 0.225353 standard
0.920158 0.782888 standard
0.972672 0.854625 standard
1.03539 1.0 standard
1.0874 0.943667 standard
1.89926 0.0122651 standard
2.00976 0.0373793 standard
2.12461 0.0711561 standard
2.20416 0.0843722 standard
2.23798 0.0853782 standard
2.31753 0.0862472 standard
2.43199 0.0556751 standard
2.54834 0.0220131 standard
2.66567 0.00550212 standard
3.56462 0.27988 standard
3.6359 0.258546 standard
0.934881 0.776217 standard
0.988989 0.906329 standard
1.02131 1.0 standard
1.07492 0.887784 standard
1.98615 0.0100751 standard
2.07195 0.0357181 standard
2.1589 0.073766 standard
2.21616 0.0846171 standard
2.24537 0.091593 standard
2.30236 0.0890894 standard
2.33042 0.0697381 standard
2.38911 0.059839 standard
2.47663 0.0235431 standard
2.56421 0.00555313 standard
3.57294 0.275075 standard
3.62673 0.264837 standard
0.939895 0.746019 standard
0.994932 0.930765 standard
1.0162 1.00001 standard
1.07056 0.83904 standard
2.0161 0.00914213 standard
2.09282 0.034182 standard
2.17019 0.071511 standard
2.22087 0.081588 standard
2.24724 0.089727 standard
2.29767 0.0875521 standard
2.32342 0.069109 standard
2.37496 0.0590885 standard
2.45282 0.0233033 standard
2.53058 0.00540712 standard
3.57576 0.263516 standard
3.62366 0.257384 standard
0.943907 0.689315 standard
1.01134 1.0 standard
1.06699 0.76511 standard
2.04021 0.00810713 standard
2.10957 0.031336 standard
2.1793 0.066619 standard
2.22472 0.0758391 standard
2.24877 0.0845811 standard
2.29396 0.0824811 standard
2.31768 0.064879 standard
2.3637 0.055789 standard
2.43378 0.0220553 standard
2.5037 0.00505713 standard
3.57805 0.243137 standard
3.62122 0.238544 standard
0.962027 0.88328 standard
0.997421 1.0 standard
1.01494 0.972967 standard
1.05034 0.913668 standard
2.15144 0.008697 standard
2.18634 0.0362152 standard
2.20981 0.0488626 standard
2.22142 0.081305 standard
2.24401 0.092793 standard
2.25651 0.112081 standard
2.27889 0.111986 standard
2.29141 0.0929863 standard
2.31398 0.0813886 standard
2.34902 0.032928 standard
2.38394 0.006926 standard
3.58855 0.307806 standard
3.61018 0.307946 standard
0.967977 0.977039 standard
0.991474 1.00001 standard
1.02114 0.991867 standard
1.04463 0.985261 standard
2.18937 0.00870633 standard
2.2127 0.0376556 standard
2.22834 0.0514864 standard
2.23609 0.0886858 standard
2.25113 0.102025 standard
2.25947 0.124355 standard
2.27442 0.124507 standard
2.28278 0.104381 standard
2.29777 0.0913678 standard
2.30527 0.051837 standard
2.32122 0.0373675 standard
2.34449 0.00840633 standard
3.59211 0.338902 standard
3.60652 0.338476 standard
0.970969 0.992023 standard
0.988569 1.00002 standard
1.02413 0.997142 standard
1.04175 0.993768 standard
2.20854 0.00851745 standard
2.22595 0.0376642 standard
2.2379 0.0522747 standard
2.24354 0.0920686 standard
2.25481 0.105361 standard
2.2611 0.126966 standard
2.27227 0.127081 standard
2.27854 0.104688 standard
2.28982 0.0916644 standard
2.29559 0.05293 standard
2.30738 0.0386154 standard
2.32485 0.00852435 standard
3.59387 0.343443 standard
3.60476 0.343855 standard
0.972745 0.99773 standard
0.98686 1.00021 standard
1.02591 1.00008 standard
1.04005 0.997621 standard
2.22 0.00853814 standard
2.234 0.0382448 standard
2.24345 0.0526883 standard
2.24804 0.0925916 standard
2.25707 0.105402 standard
2.26209 0.127594 standard
2.27102 0.127851 standard
2.27605 0.105763 standard
2.28507 0.0926149 standard
2.28965 0.0529136 standard
2.29913 0.0384161 standard
2.3131 0.00854914 standard
3.59495 0.346284 standard
3.60358 0.345915 standard
0.973939 0.998677 standard
0.985671 1.00005 standard
1.0271 1.00027 standard
1.03886 0.997802 standard
2.2277 0.00856436 standard
2.23935 0.0384666 standard
2.24723 0.0530404 standard
2.25106 0.0928225 standard
2.25856 0.10583 standard
2.26278 0.128138 standard
2.27022 0.128331 standard
2.27441 0.105909 standard
2.28191 0.0928088 standard
2.28578 0.0529607 standard
2.29358 0.0384941 standard
2.3053 0.0085484 standard
3.59564 0.346564 standard
3.6029 0.346563 standard
0.97478 0.999226 standard
0.984879 0.99987 standard
1.02794 1.00007 standard
1.03804 0.998984 standard
2.23323 0.00859257 standard
2.24318 0.03857 standard
2.24986 0.0527324 standard
2.25324 0.092889 standard
2.25965 0.106272 standard
2.26323 0.128639 standard
2.26961 0.128323 standard
2.27323 0.105938 standard
2.27966 0.0929424 standard
2.28299 0.052925 standard
2.28969 0.0385673 standard
2.29967 0.00858089 standard
3.59623 0.347132 standard
3.6024 0.347194 standard
0.975127 0.999377 standard
0.984532 1.00009 standard
1.02829 0.999995 standard
1.0377 0.999369 standard
2.2354 0.00856831 standard
2.24476 0.0385711 standard
2.25108 0.0534058 standard
2.25409 0.0931715 standard
2.26007 0.106173 standard
2.26344 0.128464 standard
2.2694 0.128636 standard
2.27274 0.106385 standard
2.27875 0.0930839 standard
2.28181 0.0531908 standard
2.28811 0.0385387 standard
2.2975 0.00855019 standard
3.59642 0.346955 standard
3.60221 0.347243 standard
0.975424 0.999243 standard
0.984235 1.00011 standard
1.02859 0.999737 standard
1.0374 0.999525 standard
2.23738 0.00860996 standard
2.24605 0.0385983 standard
2.25187 0.0526188 standard
2.25485 0.0929742 standard
2.26044 0.105817 standard
2.26364 0.128324 standard
2.2692 0.128226 standard
2.27236 0.106155 standard
2.27797 0.0931112 standard
2.28085 0.0531131 standard
2.28675 0.0385418 standard
2.29552 0.00856958 standard
3.59662 0.347493 standard
3.60201 0.347598 standard
0.975894 1.00003 standard
0.98374 0.999497 standard
1.02908 0.999431 standard
1.0369 0.999267 standard
2.24053 0.00857104 standard
2.24832 0.0385553 standard
2.25353 0.0528431 standard
2.25613 0.0928362 standard
2.26112 0.106252 standard
2.26392 0.128581 standard
2.2689 0.128653 standard
2.27168 0.106466 standard
2.27667 0.0931403 standard
2.2792 0.053241 standard
2.28451 0.0385297 standard
2.29227 0.00857904 standard
3.59691 0.347356 standard
3.60172 0.347578 standard
0.976117 0.998223 standard
0.983517 1.00003 standard
1.02928 0.99831 standard
1.03671 0.99845 standard
2.24192 0.00858775 standard
2.24928 0.038604 standard
2.25424 0.0532603 standard
2.25663 0.0929835 standard
2.26138 0.105898 standard
2.26404 0.128304 standard
2.26874 0.128701 standard
2.27138 0.106253 standard
2.27614 0.0930984 standard
2.27851 0.0532895 standard
2.28356 0.0385192 standard
2.29088 0.00857359 standard
3.59701 0.347508 standard
3.60152 0.347827 standard
0.97629 0.999733 standard
0.983344 0.998706 standard
1.02945 1.00003 standard
1.03651 0.998459 standard
2.2431 0.0085763 standard
2.2501 0.0385572 standard
2.25479 0.0528486 standard
2.25712 0.0929685 standard
2.26164 0.106321 standard
2.26414 0.128483 standard
2.26863 0.128628 standard
2.27115 0.106372 standard
2.27564 0.0930761 standard
2.27798 0.0528734 standard
2.28266 0.0385972 standard
2.2897 0.00854314 standard
3.59711 0.347641 standard
3.60142 0.347526 standard
0.976612 0.997876 standard
0.983022 0.999807 standard
1.02983 0.998597 standard
1.03619 1.00003 standard
2.24517 0.00853203 standard
2.25159 0.0385806 standard
2.25583 0.0527923 standard
2.25798 0.0931348 standard
2.26205 0.106249 standard
2.26434 0.128443 standard
2.26843 0.128738 standard
2.2707 0.106497 standard
2.27478 0.0930315 standard
2.27688 0.0530693 standard
2.28118 0.038517 standard
2.28753 0.008583 standard
3.59731 0.347687 standard
3.60123 0.34757 standard
0.977106 0.997536 standard
0.982527 0.999632 standard
1.03032 0.998199 standard
1.03569 1.00003 standard
2.24843 0.00855717 standard
2.25383 0.0385546 standard
2.25743 0.0526666 standard
2.25926 0.093094 standard
2.26272 0.106668 standard
2.26464 0.128676 standard
2.26808 0.12854 standard
2.27001 0.106238 standard
2.27349 0.093028 standard
2.27521 0.0534265 standard
2.27887 0.0386062 standard
2.28427 0.00856608 standard
3.5976 0.34747 standard
3.60093 0.347468 standard
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