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

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

L-canavanine

Simulation outputs:

InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00810
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Note 1 None

Sample description:

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

Spin System Matrix

13 14 15 16 17
13 2.221 -14.864 7.839 4.071 6.094
14 0 2.252 4.187 7.678 5.611
15 0 0 4.027 -10.024 0
16 0 0 0 4.054 0
17 0 0 0 0 3.867

Spectra

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

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PPM Amplitude Peak Type
2.17119 0.0449471 standard
2.18561 0.0917549 standard
2.20834 0.302841 standard
2.22245 0.72989 standard
2.23607 1.0 standard
2.24993 0.732124 standard
2.26317 0.311088 standard
2.28678 0.095157 standard
2.30039 0.0442182 standard
3.8522 0.513784 standard
3.86673 0.946633 standard
3.88125 0.514521 standard
3.99518 0.109855 standard
4.02023 0.542589 standard
4.03318 0.996485 standard
4.04799 0.995428 standard
4.06083 0.552781 standard
4.086 0.106272 standard
2.01005 0.226632 standard
2.15203 0.619047 standard
2.29822 0.7517 standard
2.44419 0.357602 standard
2.91205 0.0109881 standard
3.72925 0.347681 standard
3.89084 0.984892 standard
4.04448 1.0 standard
4.19277 0.473872 standard
2.08657 0.272393 standard
2.18223 0.713421 standard
2.28001 0.81262 standard
2.37772 0.37245 standard
3.7731 0.347819 standard
3.87055 0.617452 standard
3.94805 0.846137 standard
4.04403 1.0 standard
4.14112 0.545236 standard
2.12459 0.282111 standard
2.19661 0.720946 standard
2.27 0.800922 standard
2.34336 0.361948 standard
3.79578 0.332695 standard
3.86844 0.575131 standard
3.96739 0.738718 standard
4.04248 1.0 standard
4.11554 0.555138 standard
2.13721 0.284487 standard
2.20127 0.720769 standard
2.26651 0.793252 standard
2.33172 0.357708 standard
3.80349 0.323987 standard
3.868 0.568426 standard
3.93422 0.373612 standard
3.97614 0.675825 standard
4.04203 1.0 standard
4.10707 0.557055 standard
2.14733 0.284858 standard
2.20496 0.714862 standard
2.26367 0.780297 standard
2.32238 0.352206 standard
3.80968 0.320669 standard
3.8678 0.561724 standard
3.92652 0.333986 standard
3.98264 0.651098 standard
4.04171 1.0 standard
4.10029 0.556598 standard
2.11474 0.016382 standard
2.14311 0.035405 standard
2.19427 0.295581 standard
2.22146 0.694969 standard
2.25019 0.724931 standard
2.2792 0.335909 standard
2.32798 0.036241 standard
2.35542 0.0164661 standard
3.83793 0.334111 standard
3.86696 0.617996 standard
3.89603 0.337454 standard
3.95861 0.051165 standard
4.01198 0.57413 standard
4.0409 1.00002 standard
4.06946 0.551734 standard
4.12254 0.0404662 standard
2.15264 0.0326861 standard
2.17159 0.0699061 standard
2.20247 0.318558 standard
2.22261 0.746074 standard
2.23052 0.813217 standard
2.24152 0.815232 standard
2.24932 0.764856 standard
2.26019 0.437275 standard
2.26828 0.339472 standard
2.30036 0.0710299 standard
2.31859 0.0319733 standard
3.84748 0.480574 standard
3.8668 0.887524 standard
3.88617 0.481629 standard
3.98316 0.0840257 standard
4.01697 0.582632 standard
4.02589 0.682158 standard
4.03725 0.999148 standard
4.04427 1.00002 standard
4.05582 0.685339 standard
4.06423 0.592916 standard
4.09807 0.079015 standard
2.17119 0.0449381 standard
2.18561 0.0917349 standard
2.20834 0.302858 standard
2.22245 0.729958 standard
2.23607 1.0 standard
2.2499 0.729032 standard
2.26317 0.311504 standard
2.28678 0.095148 standard
2.30039 0.0442142 standard
3.8522 0.513744 standard
3.86673 0.946531 standard
3.88125 0.514481 standard
3.99518 0.109834 standard
4.02023 0.542616 standard
4.03318 0.996556 standard
4.04799 0.995509 standard
4.06082 0.55281 standard
4.086 0.10625 standard
2.18212 0.0548682 standard
2.19382 0.107355 standard
2.21164 0.287976 standard
2.22474 0.720662 standard
2.2361 0.986518 standard
2.24788 0.732349 standard
2.26009 0.291667 standard
2.27888 0.111839 standard
2.28967 0.0542458 standard
3.85505 0.516024 standard
3.86671 0.950519 standard
3.87829 0.516958 standard
4.00214 0.128811 standard
4.01226 0.196242 standard
4.0222 0.509498 standard
4.03545 0.989595 standard
4.04594 1.00011 standard
4.05886 0.517504 standard
4.06882 0.197943 standard
4.07894 0.126349 standard
2.18911 0.0669039 standard
2.19921 0.126047 standard
2.21375 0.295617 standard
2.2248 0.555889 standard
2.23674 0.755262 standard
2.2434 0.54493 standard
2.24831 0.557933 standard
2.25808 0.297263 standard
2.27384 0.132937 standard
2.28268 0.0666551 standard
3.85702 0.545232 standard
3.86671 1.0002 standard
3.87642 0.545134 standard
4.00666 0.152595 standard
4.01476 0.21713 standard
4.02344 0.516607 standard
4.03202 0.610018 standard
4.03541 0.723937 standard
4.03756 0.706318 standard
4.044 0.718168 standard
4.04585 0.735613 standard
4.04896 0.619468 standard
4.05761 0.527326 standard
4.06642 0.217938 standard
4.07443 0.150838 standard
2.19414 0.0752405 standard
2.20287 0.138685 standard
2.21519 0.292973 standard
2.22436 0.488568 standard
2.23193 0.673251 standard
2.24029 0.675531 standard
2.24884 0.491843 standard
2.25673 0.292092 standard
2.27023 0.144201 standard
2.27785 0.0749263 standard
3.8584 0.546164 standard
3.86667 1.0 standard
3.87504 0.545004 standard
4.00981 0.166557 standard
4.01663 0.227619 standard
4.02422 0.504804 standard
4.03103 0.541671 standard
4.03433 0.574597 standard
4.0407 0.789769 standard
4.04691 0.579914 standard
4.05014 0.544436 standard
4.05683 0.514154 standard
4.06455 0.228884 standard
4.07118 0.166042 standard
2.19601 0.0786136 standard
2.20426 0.143554 standard
2.21566 0.29202 standard
2.22429 0.4663 standard
2.23277 0.627008 standard
2.23985 0.676235 standard
2.2489 0.477618 standard
2.25626 0.289892 standard
2.26885 0.149948 standard
2.27598 0.0784233 standard
3.85899 0.547033 standard
3.86668 1.00003 standard
3.87445 0.546086 standard
4.01109 0.172913 standard
4.01739 0.232678 standard
4.02451 0.499526 standard
4.03078 0.525984 standard
4.03396 0.544716 standard
4.0407 0.780199 standard
4.04722 0.547839 standard
4.05041 0.527048 standard
4.05655 0.506318 standard
4.0638 0.233668 standard
4.07 0.171954 standard
2.19769 0.0818614 standard
2.20543 0.147497 standard
2.21614 0.29243 standard
2.22408 0.446933 standard
2.23308 0.535519 standard
2.23985 0.566397 standard
2.24891 0.461327 standard
2.25577 0.288707 standard
2.26763 0.154143 standard
2.2743 0.0820631 standard
3.85939 0.545226 standard
3.86671 1.00037 standard
3.87396 0.546385 standard
4.01217 0.178806 standard
4.01794 0.235214 standard
4.02481 0.49548 standard
4.03053 0.51368 standard
4.03367 0.522087 standard
4.0405 0.603255 standard
4.04092 0.603322 standard
4.04752 0.524799 standard
4.05066 0.514604 standard
4.05624 0.50424 standard
4.06314 0.236898 standard
4.06892 0.177526 standard
2.20055 0.0886139 standard
2.2075 0.158081 standard
2.2168 0.293279 standard
2.22393 0.422029 standard
2.23016 0.422645 standard
2.23636 0.421329 standard
2.24166 0.450274 standard
2.24902 0.442591 standard
2.25509 0.287101 standard
2.26563 0.163039 standard
2.27154 0.0885496 standard
3.86027 0.547673 standard
3.86672 1.00078 standard
3.87317 0.547724 standard
4.01394 0.188585 standard
4.01909 0.243749 standard
4.02519 0.490802 standard
4.03017 0.496529 standard
4.03319 0.492776 standard
4.03837 0.448462 standard
4.04292 0.44861 standard
4.048 0.493688 standard
4.05101 0.494843 standard
4.05585 0.502224 standard
4.0621 0.245647 standard
4.06704 0.189252 standard
2.20163 0.09046 standard
2.20826 0.160424 standard
2.21709 0.291241 standard
2.22392 0.414915 standard
2.22971 0.409328 standard
2.2363 0.431986 standard
2.2421 0.430517 standard
2.24917 0.432439 standard
2.25491 0.284899 standard
2.26486 0.166747 standard
2.27036 0.091099 standard
3.86057 0.544901 standard
3.86668 1.00005 standard
3.87278 0.545381 standard
4.01474 0.193016 standard
4.01947 0.245867 standard
4.02528 0.486235 standard
4.02994 0.484346 standard
4.03301 0.474911 standard
4.03784 0.423014 standard
4.04355 0.424431 standard
4.04823 0.478758 standard
4.05124 0.487527 standard
4.05565 0.499835 standard
4.06167 0.246002 standard
4.06635 0.192379 standard
2.20272 0.0932201 standard
2.20889 0.163075 standard
2.21738 0.291816 standard
2.22373 0.40432 standard
2.22923 0.397202 standard
2.23603 0.328419 standard
2.23657 0.328428 standard
2.24255 0.415107 standard
2.24914 0.4229 standard
2.25461 0.28396 standard
2.26399 0.171299 standard
2.26937 0.0933191 standard
3.86086 0.544601 standard
3.86667 1.0 standard
3.87248 0.544637 standard
4.01543 0.197255 standard
4.01984 0.248022 standard
4.02548 0.483468 standard
4.02982 0.479665 standard
4.03282 0.46558 standard
4.03733 0.409293 standard
4.04396 0.408717 standard
4.04848 0.469656 standard
4.05135 0.482726 standard
4.05558 0.493618 standard
4.06124 0.250085 standard
4.06566 0.196537 standard
2.2045 0.0985843 standard
2.21008 0.169779 standard
2.21775 0.294743 standard
2.22368 0.400131 standard
2.22852 0.380348 standard
2.23424 0.245479 standard
2.23836 0.246033 standard
2.24331 0.402345 standard
2.24942 0.408942 standard
2.25423 0.284478 standard
2.26122 0.162715 standard
2.26283 0.177427 standard
2.26759 0.0987978 standard
3.86135 0.546164 standard
3.86667 1.0 standard
3.87199 0.546192 standard
4.01651 0.204122 standard
4.02063 0.256179 standard
4.02565 0.479841 standard
4.0296 0.473256 standard
4.03244 0.452639 standard
4.03643 0.393446 standard
4.04486 0.393005 standard
4.04886 0.456412 standard
4.05156 0.473213 standard
4.05538 0.495027 standard
4.06057 0.257158 standard
4.06448 0.205698 standard
2.20716 0.106573 standard
2.21198 0.18337 standard
2.21834 0.298879 standard
2.22198 0.355475 standard
2.22328 0.376697 standard
2.22759 0.352923 standard
2.23232 0.218375 standard
2.24028 0.219589 standard
2.24428 0.381072 standard
2.24576 0.343254 standard
2.24808 0.35113 standard
2.24962 0.389045 standard
2.25365 0.28565 standard
2.25967 0.176882 standard
2.26087 0.189573 standard
2.26503 0.10661 standard
3.86224 0.551757 standard
3.86667 1.0 standard
3.8711 0.551774 standard
4.01828 0.21763 standard
4.02169 0.267802 standard
4.02606 0.482643 standard
4.0293 0.462748 standard
4.03176 0.434397 standard
4.03515 0.374355 standard
4.04615 0.376046 standard
4.04943 0.435943 standard
4.05189 0.461572 standard
4.05498 0.496217 standard
4.0595 0.268071 standard
4.0628 0.21842 standard
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