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 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-histidine

Simulation outputs:

InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02089
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
pKa 1.80
pKa 6.04
pKa 9.33
Note 1 None

Sample description:

Compound Type Concentration
L-Histidine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 1%
Show/Hide Spin System Matrix

Spin System Matrix

14 15 12 13 16
14 7.067 0.42 0 0 0
15 0 7.827 0 0 0
12 0 0 3.133 -15.445 7.972
13 0 0 0 3.231 4.669
16 0 0 0 0 3.981

Spectra

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

Help

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PPM Amplitude Peak Type
3.10749 0.199616 standard
3.12337 0.216798 standard
3.13837 0.360307 standard
3.15405 0.359857 standard
3.21352 0.389809 standard
3.2225 0.397047 standard
3.24437 0.22747 standard
3.25328 0.215582 standard
3.96882 0.319223 standard
3.97839 0.38876 standard
3.98362 0.384553 standard
3.99336 0.317588 standard
7.06732 1.0 standard
7.82713 0.997663 standard
2.7117 0.0283351 standard
3.108 0.625316 standard
3.25107 1.0 standard
3.84338 0.335585 standard
3.98659 0.353342 standard
4.14712 0.184478 standard
7.06733 0.783006 standard
7.82717 0.782851 standard
2.85641 0.0378171 standard
3.13955 0.64889 standard
3.22994 1.0 standard
3.88532 0.320379 standard
3.98411 0.380959 standard
4.08944 0.21375 standard
7.06732 0.83019 standard
7.82713 0.829885 standard
2.93149 0.0504881 standard
3.1601 0.667846 standard
3.21826 1.0 standard
3.34232 0.0880491 standard
3.90787 0.330662 standard
3.98198 0.409454 standard
4.06124 0.243788 standard
7.06732 0.901586 standard
7.82713 0.901208 standard
2.95644 0.05906 standard
3.13094 0.586605 standard
3.16751 0.703306 standard
3.21371 1.0 standard
3.33102 0.0964081 standard
3.38825 0.0561581 standard
3.91558 0.345814 standard
3.98113 0.432132 standard
4.05204 0.263517 standard
7.06727 0.958325 standard
7.82713 0.958288 standard
2.97628 0.067336 standard
3.13223 0.580068 standard
3.17463 0.743427 standard
3.20844 0.970542 standard
3.3204 0.104238 standard
3.37158 0.0640431 standard
3.92182 0.356117 standard
3.98034 0.446165 standard
4.04464 0.278925 standard
7.06732 1.0 standard
7.82713 0.9995 standard
3.06184 0.119988 standard
3.10081 0.143946 standard
3.13901 0.444764 standard
3.17874 0.614465 standard
3.19199 0.60509 standard
3.21736 0.532504 standard
3.27057 0.149623 standard
3.29428 0.124835 standard
3.95081 0.337531 standard
3.97679 0.41299 standard
3.9857 0.406428 standard
4.0122 0.298612 standard
7.06732 0.999083 standard
7.82713 1.00002 standard
3.08805 0.156399 standard
3.11425 0.180492 standard
3.13943 0.400442 standard
3.16536 0.432794 standard
3.20404 0.441703 standard
3.21927 0.459255 standard
3.2553 0.186035 standard
3.2706 0.169425 standard
3.9608 0.332159 standard
3.97737 0.403125 standard
3.98487 0.397126 standard
4.0016 0.30606 standard
7.06732 1.0 standard
7.82713 0.998561 standard
3.10039 0.1793 standard
3.12016 0.200325 standard
3.13889 0.375737 standard
3.1585 0.388152 standard
3.20982 0.409866 standard
3.22105 0.418128 standard
3.24826 0.210006 standard
3.25954 0.194979 standard
3.96572 0.32405 standard
3.97785 0.389588 standard
3.98421 0.383823 standard
3.99643 0.311787 standard
7.06732 1.0 standard
7.82713 0.998149 standard
3.10749 0.199626 standard
3.12337 0.216797 standard
3.13837 0.360266 standard
3.15405 0.359817 standard
3.21352 0.38975 standard
3.22251 0.396986 standard
3.24437 0.227467 standard
3.25328 0.215585 standard
3.96882 0.319186 standard
3.97839 0.388694 standard
3.98362 0.384487 standard
3.99336 0.317551 standard
7.06732 1.0 standard
7.82713 0.997662 standard
3.11214 0.21144 standard
3.12533 0.229299 standard
3.13777 0.354857 standard
3.15088 0.346278 standard
3.21616 0.377188 standard
3.22353 0.383985 standard
3.24187 0.239895 standard
3.24927 0.229462 standard
3.97084 0.320014 standard
3.9788 0.389844 standard
3.98327 0.389836 standard
3.99122 0.320011 standard
7.06737 1.00019 standard
7.82713 1.00019 standard
3.1153 0.219602 standard
3.1267 0.237576 standard
3.13736 0.346197 standard
3.14861 0.336099 standard
3.2181 0.366454 standard
3.22446 0.373019 standard
3.24017 0.24958 standard
3.24643 0.240116 standard
3.97229 0.320749 standard
3.97901 0.388265 standard
3.98295 0.387632 standard
3.98979 0.319308 standard
7.06732 1.0 standard
7.82713 0.996503 standard
3.11659 0.222791 standard
3.12719 0.240648 standard
3.13716 0.342247 standard
3.14762 0.33166 standard
3.21889 0.362383 standard
3.22477 0.368765 standard
3.23946 0.252422 standard
3.24536 0.24328 standard
3.97286 0.319827 standard
3.97921 0.390007 standard
3.98276 0.390003 standard
3.9891 0.319825 standard
7.06732 0.996898 standard
7.82713 1.0003 standard
3.11767 0.226176 standard
3.12758 0.243865 standard
3.13696 0.339245 standard
3.14683 0.328217 standard
3.21956 0.357732 standard
3.22518 0.364189 standard
3.23886 0.256216 standard
3.24438 0.247264 standard
3.97334 0.320006 standard
3.97927 0.388224 standard
3.9827 0.388221 standard
3.98863 0.320005 standard
7.06732 0.996474 standard
7.82713 1.00034 standard
3.11955 0.230895 standard
3.12836 0.248723 standard
3.13666 0.333553 standard
3.14545 0.32165 standard
3.22084 0.353222 standard
3.22568 0.359333 standard
3.23796 0.261653 standard
3.24281 0.253319 standard
3.97421 0.320014 standard
3.97941 0.38612 standard
3.98256 0.386118 standard
3.98776 0.320013 standard
7.06732 1.0 standard
7.82713 0.995989 standard
3.12024 0.233061 standard
3.12866 0.251192 standard
3.13646 0.331568 standard
3.14485 0.31913 standard
3.22132 0.349608 standard
3.226 0.355815 standard
3.23756 0.264696 standard
3.24212 0.256503 standard
3.97449 0.318809 standard
3.97951 0.385808 standard
3.98247 0.386689 standard
3.98737 0.320777 standard
7.06732 1.0 standard
7.82713 0.995537 standard
3.12093 0.235504 standard
3.12885 0.253105 standard
3.13637 0.329855 standard
3.14426 0.31751 standard
3.22182 0.348562 standard
3.2262 0.354706 standard
3.23715 0.266586 standard
3.24154 0.258416 standard
3.97488 0.320242 standard
3.9796 0.387624 standard
3.98237 0.387622 standard
3.98708 0.320242 standard
7.06732 1.0 standard
7.82713 0.995061 standard
3.12212 0.238445 standard
3.12935 0.256572 standard
3.13607 0.326117 standard
3.14327 0.3129 standard
3.22259 0.343219 standard
3.22661 0.349323 standard
3.23655 0.269385 standard
3.24057 0.261437 standard
3.97536 0.318861 standard
3.97967 0.386261 standard
3.9822 0.386259 standard
3.98651 0.31886 standard
7.06732 0.99599 standard
7.82713 1.00065 standard
3.1239 0.244345 standard
3.13003 0.262169 standard
3.13577 0.321858 standard
3.14179 0.30827 standard
3.22387 0.338813 standard
3.22722 0.344772 standard
3.23563 0.274866 standard
3.23911 0.267166 standard
3.97623 0.320422 standard
3.97982 0.384987 standard
3.98205 0.384986 standard
3.98564 0.320422 standard
7.06732 0.994414 standard
7.82713 1.00089 standard
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