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)

Ntau-Methyl-L-histidine

Simulation outputs:

InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00931
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
pKa 1.69
pKa 6.48
pKa 8.85
Note 1 None

Sample description:

Compound Type Concentration
N(pai)-Methyl-L-histidine 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 19 18 16 17 20
13 3.676 -12.5 -12.5 0 0 0 0 0
14 0 3.676 -12.5 0 0 0 0 0
15 0 0 3.676 0 0 0 0 0
19 0 0 0 6.988 0.42 0 0 0
18 0 0 0 0 7.636 0 0 0
16 0 0 0 0 0 3.062 -15.385 8.047
17 0 0 0 0 0 0 3.154 4.845
20 0 0 0 0 0 0 0 3.955

Spectra

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

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PPM Amplitude Peak Type
3.0358 0.0604018 standard
3.05178 0.0619348 standard
3.06664 0.114422 standard
3.08259 0.114525 standard
3.13591 0.117611 standard
3.14565 0.119551 standard
3.16664 0.0640912 standard
3.17638 0.0613703 standard
3.67604 1.0 standard
3.94271 0.0919932 standard
3.95259 0.10408 standard
3.9585 0.104073 standard
3.96838 0.0920234 standard
6.98846 0.325842 standard
7.63605 0.325842 standard
3.03495 0.208803 standard
3.17949 0.401146 standard
3.43377 0.0322041 standard
3.67609 1.0 standard
3.80827 0.180244 standard
3.95138 0.130303 standard
3.98426 0.120307 standard
4.12976 0.0694243 standard
6.98841 0.322363 standard
7.63604 0.322162 standard
2.77895 0.00995213 standard
3.03772 0.191989 standard
3.06557 0.202958 standard
3.15751 0.378101 standard
3.3214 0.0198951 standard
3.67604 1.0 standard
3.85541 0.127819 standard
3.95093 0.125823 standard
3.97156 0.120961 standard
4.06883 0.075389 standard
6.98841 0.323906 standard
7.63605 0.324112 standard
2.85671 0.0131351 standard
2.95153 0.0157311 standard
3.0497 0.176338 standard
3.08238 0.191283 standard
3.14555 0.331813 standard
3.27379 0.0207761 standard
3.34242 0.0121631 standard
3.67604 1.0 standard
3.87913 0.114097 standard
3.95014 0.122065 standard
3.96776 0.118456 standard
4.03937 0.078751 standard
6.98841 0.324596 standard
7.63605 0.324885 standard
2.88215 0.014731 standard
2.96631 0.0171032 standard
3.0535 0.169698 standard
3.08821 0.187271 standard
3.14101 0.297811 standard
3.25821 0.0217171 standard
3.31867 0.013057 standard
3.67604 1.0 standard
3.88728 0.110504 standard
3.94974 0.120046 standard
3.96675 0.116545 standard
4.0297 0.0799134 standard
6.98841 0.324485 standard
7.63605 0.324126 standard
2.90243 0.0165943 standard
2.97811 0.0186302 standard
3.05644 0.164022 standard
3.09302 0.185384 standard
3.13366 0.262402 standard
3.24582 0.0231713 standard
3.29987 0.0144021 standard
3.67604 1.0 standard
3.89383 0.107916 standard
3.94959 0.118518 standard
3.96591 0.115235 standard
4.02201 0.080925 standard
6.98846 0.324734 standard
7.63605 0.324725 standard
2.98962 0.0336263 standard
3.0284 0.0352265 standard
3.06648 0.137192 standard
3.10594 0.189072 standard
3.1152 0.182223 standard
3.1418 0.157973 standard
3.19309 0.03864 standard
3.21864 0.0320236 standard
3.67604 1.0 standard
3.92393 0.0974753 standard
3.94998 0.109083 standard
3.96204 0.106674 standard
3.98813 0.0870361 standard
6.98841 0.325032 standard
7.63605 0.324248 standard
3.01618 0.046063 standard
3.04249 0.0476982 standard
3.06744 0.126061 standard
3.09371 0.134696 standard
3.12631 0.132999 standard
3.14294 0.137063 standard
3.17755 0.0503228 standard
3.1942 0.0457334 standard
3.67604 1.0 standard
3.93431 0.0940533 standard
3.95112 0.105772 standard
3.96024 0.104297 standard
3.97707 0.0899151 standard
6.98846 0.324958 standard
7.63605 0.324958 standard
3.02867 0.0546598 standard
3.04851 0.0560559 standard
3.06714 0.119012 standard
3.08696 0.121839 standard
3.13215 0.123714 standard
3.14435 0.126102 standard
3.17052 0.0585199 standard
3.18282 0.055016 standard
3.67604 1.0 standard
3.93955 0.0924626 standard
3.95204 0.10465 standard
3.95914 0.103742 standard
3.97164 0.0914611 standard
6.98846 0.325891 standard
7.63605 0.32589 standard
3.0359 0.0604159 standard
3.05178 0.0619417 standard
3.06664 0.114193 standard
3.08259 0.114552 standard
3.13591 0.117578 standard
3.14565 0.119516 standard
3.16665 0.0639734 standard
3.17639 0.0613889 standard
3.67604 1.0 standard
3.94271 0.0918624 standard
3.95259 0.104037 standard
3.9585 0.10404 standard
3.96838 0.0920014 standard
6.98846 0.32567 standard
7.63605 0.32567 standard
3.04046 0.0642618 standard
3.05385 0.0661163 standard
3.06614 0.110493 standard
3.07942 0.110013 standard
3.13858 0.113358 standard
3.14665 0.115014 standard
3.16416 0.0681081 standard
3.17223 0.0658724 standard
3.67604 1.0 standard
3.94478 0.0920255 standard
3.95296 0.103498 standard
3.95803 0.103493 standard
3.96621 0.0920158 standard
6.98841 0.325086 standard
7.636 0.325086 standard
3.04373 0.0671518 standard
3.05524 0.0691919 standard
3.06574 0.107579 standard
3.07714 0.1067 standard
3.14046 0.110059 standard
3.14744 0.111525 standard
3.16247 0.0711075 standard
3.16936 0.0691763 standard
3.67604 1.0 standard
3.94626 0.0918897 standard
3.95335 0.103615 standard
3.95764 0.103716 standard
3.96463 0.0920698 standard
6.98846 0.325084 standard
7.63605 0.325084 standard
3.04502 0.0682588 standard
3.05573 0.0704336 standard
3.06555 0.106315 standard
3.07625 0.105165 standard
3.14135 0.108989 standard
3.14774 0.110316 standard
3.16178 0.0721593 standard
3.16827 0.0703665 standard
3.67604 1.0 standard
3.94695 0.0920706 standard
3.95344 0.103645 standard
3.95745 0.103539 standard
3.96404 0.0919266 standard
6.98846 0.323631 standard
7.63605 0.323739 standard
3.04611 0.0694099 standard
3.05613 0.0715385 standard
3.06535 0.105257 standard
3.07536 0.104179 standard
3.14205 0.107823 standard
3.14804 0.109192 standard
3.16128 0.0734279 standard
3.16728 0.0717202 standard
3.67604 1.0 standard
3.94745 0.0921053 standard
3.95353 0.103422 standard
3.95736 0.103382 standard
3.96344 0.0920993 standard
6.98846 0.322613 standard
7.63605 0.322613 standard
3.048 0.0709949 standard
3.05692 0.0734334 standard
3.06505 0.103374 standard
3.07397 0.102215 standard
3.14323 0.106037 standard
3.14854 0.107249 standard
3.16029 0.0748175 standard
3.1657 0.073554 standard
3.67604 1.0 standard
3.94834 0.09197 standard
3.95372 0.103195 standard
3.95717 0.1032 standard
3.96255 0.0921389 standard
6.98846 0.327128 standard
7.63605 0.327126 standard
3.04879 0.0719599 standard
3.05722 0.0742012 standard
3.06495 0.102808 standard
3.07337 0.101386 standard
3.14373 0.105005 standard
3.14884 0.106207 standard
3.15989 0.0759687 standard
3.165 0.0744205 standard
3.67604 1.0 standard
3.94873 0.0921728 standard
3.95381 0.103293 standard
3.95708 0.103296 standard
3.96216 0.0921776 standard
6.98846 0.326557 standard
7.63605 0.326557 standard
3.04938 0.0726209 standard
3.05742 0.0748301 standard
3.06485 0.102107 standard
3.07278 0.100624 standard
3.14422 0.104368 standard
3.14904 0.105524 standard
3.15959 0.0767217 standard
3.16441 0.0752117 standard
3.67604 1.0 standard
3.94903 0.0919495 standard
3.95391 0.103356 standard
3.95698 0.103357 standard
3.96186 0.0920244 standard
6.98846 0.325783 standard
7.63605 0.325786 standard
3.05057 0.0738078 standard
3.05791 0.0761432 standard
3.06455 0.100905 standard
3.07189 0.099283 standard
3.14501 0.103247 standard
3.14934 0.104334 standard
3.159 0.0780405 standard
3.16332 0.0766666 standard
3.67604 1.0 standard
3.94962 0.0921652 standard
3.95401 0.103533 standard
3.95678 0.103357 standard
3.96127 0.0918955 standard
6.98846 0.324276 standard
7.63605 0.324276 standard
3.05236 0.0756518 standard
3.05861 0.078009 standard
3.06425 0.099107 standard
3.0704 0.0973691 standard
3.1463 0.101353 standard
3.14994 0.102367 standard
3.1581 0.0798013 standard
3.16184 0.0785295 standard
3.67604 1.0 standard
3.95051 0.0919634 standard
3.9543 0.103866 standard
3.95659 0.103866 standard
3.96038 0.0919624 standard
6.98841 0.326227 standard
7.63605 0.320898 standard
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