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)

5-Methoxy-DL-tryptophan

Simulation outputs:

InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02155
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1
Note 1 None

Sample description:

Compound Type Concentration
5-Methoxy-DL-tryptophan Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 0.1%
Show/Hide Spin System Matrix

Spin System Matrix

18 19 20 26 21 22 25 23 24 27
18 3.891 -11.5 -11.5 0 0 0 0 0 0 0
19 0 3.891 -11.5 0 0 0 0 0 0 0
20 0 0 3.891 0 0 0 0 0 0 0
26 0 0 0 7.284 0 1.072 0 0 0 0
21 0 0 0 0 7.435 8.851 0 0 0 0
22 0 0 0 0 0 6.928 0 0 0 0
25 0 0 0 0 0 0 7.289 0 0 0
23 0 0 0 0 0 0 0 3.432 -15.296 4.735
24 0 0 0 0 0 0 0 0 3.264 7.998
27 0 0 0 0 0 0 0 0 0 4.031

Spectra

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

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PPM Amplitude Peak Type
3.23923 0.0702327 standard
3.25519 0.0720564 standard
3.26987 0.101163 standard
3.28583 0.10127 standard
3.41351 0.103454 standard
3.42299 0.104442 standard
3.44416 0.073592 standard
3.45364 0.072374 standard
3.89077 1.0 standard
4.01836 0.0902724 standard
4.0279 0.0976534 standard
4.03425 0.0971481 standard
4.04379 0.0893057 standard
6.91877 0.108863 standard
6.93641 0.117521 standard
7.28828 0.330137 standard
7.42668 0.132495 standard
7.44431 0.123977 standard
2.84361 0.00894612 standard
3.03594 0.0117201 standard
3.22237 0.12203 standard
3.2996 0.143862 standard
3.41698 0.3437 standard
3.68382 0.0308501 standard
3.89098 1.0 standard
4.01401 0.130721 standard
4.07968 0.0953591 standard
4.20579 0.058123 standard
6.79609 0.0661481 standard
7.01723 0.148701 standard
7.28911 0.46077 standard
7.56806 0.0782181 standard
2.99964 0.0158921 standard
3.12739 0.0192541 standard
3.25334 0.134904 standard
3.33036 0.163781 standard
3.38169 0.238144 standard
3.41074 0.225272 standard
3.5829 0.024488 standard
3.66716 0.0216051 standard
3.89089 1.0 standard
4.01761 0.120196 standard
4.0597 0.103349 standard
4.14438 0.070746 standard
6.84449 0.0839561 standard
6.99162 0.144971 standard
7.28745 0.472177 standard
7.3706 0.196522 standard
7.51923 0.098333 standard
3.07427 0.022562 standard
3.17068 0.026179 standard
3.26493 0.13272 standard
3.3576 0.252335 standard
3.40945 0.182437 standard
3.53802 0.0282262 standard
3.60031 0.0247523 standard
3.89079 1.0 standard
3.95535 0.150364 standard
4.01903 0.112189 standard
4.05175 0.102144 standard
4.11467 0.0752334 standard
6.86708 0.091098 standard
6.9774 0.137336 standard
7.28738 0.467851 standard
7.3857 0.16962 standard
7.49641 0.105706 standard
3.09833 0.0256642 standard
3.18439 0.029513 standard
3.26796 0.130943 standard
3.35396 0.298237 standard
3.40911 0.172396 standard
3.52367 0.030741 standard
3.57878 0.0276354 standard
3.89078 1.0 standard
3.96369 0.133263 standard
4.01962 0.109585 standard
4.04934 0.101371 standard
4.105 0.0766281 standard
6.87435 0.0935245 standard
6.97237 0.134701 standard
7.28738 0.465888 standard
7.39076 0.162627 standard
7.48907 0.108028 standard
3.11729 0.0286452 standard
3.19493 0.0326925 standard
3.27002 0.129115 standard
3.35043 0.225718 standard
3.40908 0.164966 standard
3.51248 0.033333 standard
3.56184 0.0306512 standard
3.89078 1.0 standard
3.97027 0.123381 standard
4.0202 0.107734 standard
4.04746 0.100728 standard
4.09729 0.0777561 standard
6.8801 0.0954725 standard
6.96832 0.132579 standard
7.28738 0.463452 standard
7.39481 0.157655 standard
7.48334 0.109876 standard
3.19719 0.0492167 standard
3.23677 0.0542466 standard
3.27365 0.114758 standard
3.3132 0.128432 standard
3.39004 0.119638 standard
3.41404 0.130616 standard
3.46649 0.0537543 standard
3.4905 0.0529662 standard
3.89077 1.0 standard
3.99994 0.0995148 standard
4.02411 0.10125 standard
4.03929 0.0979942 standard
4.06338 0.0833957 standard
6.90474 0.104082 standard
6.94882 0.122644 standard
7.28736 0.440134 standard
7.41419 0.140355 standard
7.45837 0.1185 standard
3.22128 0.0602267 standard
3.24776 0.0639327 standard
3.27225 0.106572 standard
3.29872 0.1138 standard
3.40252 0.111086 standard
3.41832 0.116375 standard
3.45349 0.0641397 standard
3.46929 0.0629179 standard
3.89077 1.0 standard
4.01004 0.0939868 standard
4.02605 0.0992279 standard
4.03648 0.0961771 standard
4.0524 0.0872197 standard
6.91264 0.10691 standard
6.942 0.119275 standard
7.2874 0.403919 standard
7.42103 0.135704 standard
7.45045 0.121394 standard
3.23268 0.0662567 standard
3.25262 0.0687936 standard
3.27086 0.103068 standard
3.29079 0.105546 standard
3.40926 0.106549 standard
3.4211 0.10867 standard
3.44753 0.0699365 standard
3.45938 0.0685258 standard
3.89077 1.0 standard
4.01519 0.0909243 standard
4.02712 0.0980197 standard
4.03503 0.0963409 standard
4.04696 0.0888218 standard
6.91645 0.108302 standard
6.93849 0.117569 standard
7.28778 0.361047 standard
7.4245 0.133512 standard
7.44659 0.12285 standard
3.23923 0.0702246 standard
3.25519 0.0720584 standard
3.26987 0.101157 standard
3.28583 0.101263 standard
3.41361 0.103547 standard
3.42299 0.104532 standard
3.44416 0.073585 standard
3.45364 0.072376 standard
3.89077 1.0 standard
4.01836 0.0902664 standard
4.0279 0.0976311 standard
4.03425 0.0971381 standard
4.04379 0.0893017 standard
6.91877 0.108852 standard
6.93641 0.117508 standard
7.28828 0.330092 standard
7.42668 0.132489 standard
7.44431 0.123973 standard
3.24359 0.0730026 standard
3.25688 0.0745434 standard
3.26907 0.09931 standard
3.28236 0.0982617 standard
3.41649 0.101 standard
3.42438 0.101845 standard
3.44197 0.0760234 standard
3.44987 0.0749863 standard
3.89077 1.0 standard
4.02044 0.0897497 standard
4.02839 0.0976584 standard
4.03366 0.0976427 standard
4.04161 0.0896988 standard
6.92025 0.109981 standard
6.93498 0.11617 standard
7.28483 0.278443 standard
7.28853 0.308313 standard
7.42807 0.131754 standard
7.44283 0.124662 standard
3.24666 0.0747497 standard
3.25807 0.0763513 standard
3.26848 0.097644 standard
3.27988 0.0964017 standard
3.41867 0.0993122 standard
3.42538 0.100087 standard
3.44048 0.077861 standard
3.4472 0.0768769 standard
3.89077 1.0 standard
4.02192 0.0897333 standard
4.02868 0.0974679 standard
4.03327 0.097461 standard
4.04003 0.0897604 standard
6.92139 0.11115 standard
6.93399 0.114725 standard
7.28443 0.26378 standard
7.28865 0.293158 standard
7.42906 0.131206 standard
7.44174 0.125132 standard
3.24785 0.0754287 standard
3.25846 0.0770403 standard
3.26818 0.096903 standard
3.27889 0.0956797 standard
3.41946 0.0984746 standard
3.42578 0.0992246 standard
3.43989 0.0784838 standard
3.4462 0.0775815 standard
3.89077 1.0 standard
4.02251 0.0896838 standard
4.02888 0.0976732 standard
4.03307 0.0976661 standard
4.03944 0.0896578 standard
6.92178 0.109515 standard
6.93354 0.114414 standard
7.28441 0.259316 standard
7.28868 0.288721 standard
7.42955 0.131002 standard
7.44134 0.125336 standard
3.24884 0.0759536 standard
3.25886 0.0776373 standard
3.26798 0.09629 standard
3.278 0.0948647 standard
3.42025 0.0978315 standard
3.42617 0.0985695 standard
3.43939 0.0790399 standard
3.44531 0.0780885 standard
3.89077 1.0 standard
4.02301 0.0894766 standard
4.02897 0.0972977 standard
4.03298 0.0973555 standard
4.03894 0.0896187 standard
6.92218 0.11167 standard
6.9332 0.114344 standard
7.28433 0.253084 standard
7.28871 0.283983 standard
7.42985 0.130743 standard
7.44094 0.125434 standard
3.25063 0.0770237 standard
3.25946 0.0786892 standard
3.26759 0.095274 standard
3.27651 0.0939677 standard
3.42154 0.0968308 standard
3.42677 0.0975317 standard
3.4385 0.0800325 standard
3.44383 0.079235 standard
3.89077 1.0 standard
4.0239 0.0896601 standard
4.02917 0.0971227 standard
4.03278 0.0971618 standard
4.03805 0.0896472 standard
6.92282 0.113074 standard
6.9326 0.113074 standard
7.28428 0.246792 standard
7.28874 0.277518 standard
7.43044 0.128148 standard
7.44025 0.12814 standard
3.25132 0.0774227 standard
3.25975 0.0789362 standard
3.26749 0.094854 standard
3.27582 0.0933447 standard
3.42213 0.096394 standard
3.42707 0.0969159 standard
3.4382 0.0806175 standard
3.44313 0.0796783 standard
3.89077 1.0 standard
4.0243 0.0894915 standard
4.02926 0.0971608 standard
4.03269 0.097192 standard
4.03765 0.0895105 standard
6.92306 0.113838 standard
6.93236 0.113838 standard
7.28419 0.245186 standard
7.28875 0.274099 standard
7.43074 0.12805 standard
7.44005 0.128043 standard
3.25202 0.0778937 standard
3.25995 0.0795152 standard
3.26729 0.094447 standard
3.27532 0.0930937 standard
3.42253 0.0959123 standard
3.42727 0.0965942 standard
3.4379 0.0811351 standard
3.44254 0.0803439 standard
3.89077 1.0 standard
4.02459 0.0895787 standard
4.02936 0.0972421 standard
4.03259 0.0972361 standard
4.03736 0.0895827 standard
6.92326 0.112519 standard
6.93216 0.11252 standard
7.28418 0.240475 standard
7.28876 0.272063 standard
7.43094 0.128147 standard
7.43975 0.128141 standard
3.25311 0.0785437 standard
3.26035 0.0795442 standard
3.26699 0.093747 standard
3.27433 0.0920827 standard
3.42342 0.0950956 standard
3.42776 0.0950498 standard
3.4373 0.0816218 standard
3.44165 0.0805964 standard
3.89077 1.0 standard
4.02519 0.089439 standard
4.02946 0.0973014 standard
4.03239 0.0971406 standard
4.03676 0.0887782 standard
6.92371 0.112413 standard
6.93171 0.112414 standard
7.28421 0.236863 standard
7.28877 0.268306 standard
7.43134 0.127938 standard
7.43936 0.127934 standard
3.25479 0.0795917 standard
3.26094 0.0812232 standard
3.26659 0.092759 standard
3.27274 0.0913477 standard
3.42471 0.0941111 standard
3.42836 0.094753 standard
3.43651 0.0827364 standard
3.44016 0.0820029 standard
3.89077 1.0 standard
4.02608 0.0895677 standard
4.02975 0.0974512 standard
4.03219 0.0974494 standard
4.03587 0.0895588 standard
6.9243 0.113998 standard
6.93112 0.113998 standard
7.28417 0.235038 standard
7.28879 0.263429 standard
7.43193 0.128078 standard
7.43876 0.128075 standard
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