Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

DL-threo-beta-Methylaspartate

Simulation outputs:

InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01030
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1
Note 1 None

Sample description:

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

Spin System Matrix

11 12 13 14 15
11 1.127 -12.5 -12.5 7.693 0
12 0 1.127 -12.5 7.693 0
13 0 0 1.127 7.693 0
14 0 0 0 2.933 3.141
15 0 0 0 0 3.992

Spectra

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

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PPM Amplitude Peak Type
1.11914 1.00021 standard
1.13456 1.00021 standard
2.90712 0.0487811 standard
2.91342 0.0538563 standard
2.92254 0.140105 standard
2.9287 0.14323 standard
2.93789 0.143226 standard
2.94405 0.140085 standard
2.95324 0.0538595 standard
2.95944 0.0489048 standard
3.98942 0.358619 standard
3.99556 0.358619 standard
1.02701 0.782398 standard
1.21714 1.0 standard
2.62273 0.0616321 standard
2.6996 0.0710812 standard
2.80503 0.114666 standard
2.88097 0.133814 standard
2.99696 0.0984634 standard
3.07333 0.111238 standard
3.19384 0.0375911 standard
3.2716 0.0394761 standard
3.95566 0.364069 standard
4.03215 0.320997 standard
1.06082 0.85976 standard
1.18848 1.00001 standard
2.72221 0.0560885 standard
2.77385 0.064238 standard
2.84816 0.123908 standard
2.89899 0.135875 standard
2.976 0.111948 standard
3.02701 0.119135 standard
3.10467 0.0418531 standard
3.1566 0.041164 standard
3.96748 0.358163 standard
4.01874 0.330528 standard
1.07767 0.896412 standard
1.1736 1.00001 standard
2.77361 0.0537842 standard
2.81242 0.061213 standard
2.86906 0.129507 standard
2.90734 0.138919 standard
2.96487 0.12062 standard
3.00326 0.124314 standard
3.06086 0.0443421 standard
3.09981 0.0425145 standard
3.9736 0.356105 standard
4.01211 0.336471 standard
1.08323 0.911077 standard
1.16853 1.0 standard
2.79092 0.0531542 standard
2.8254 0.0603231 standard
2.87604 0.131832 standard
2.91001 0.138692 standard
2.96117 0.125218 standard
2.99531 0.126196 standard
3.04641 0.045278 standard
3.08102 0.043099 standard
3.97568 0.354135 standard
4.00992 0.341384 standard
1.08767 0.919126 standard
1.16447 1.00001 standard
2.80487 0.0525851 standard
2.83591 0.0595761 standard
2.88152 0.133892 standard
2.91218 0.139562 standard
2.95819 0.127129 standard
2.98898 0.127678 standard
3.03485 0.0459969 standard
3.06598 0.0435144 standard
3.97731 0.353839 standard
4.00814 0.342811 standard
1.10748 0.965435 standard
1.14588 1.0 standard
2.86845 0.0511244 standard
2.88398 0.0560745 standard
2.90681 0.137375 standard
2.92233 0.140653 standard
2.9452 0.138878 standard
2.96067 0.135393 standard
2.98355 0.0503594 standard
2.9991 0.0454652 standard
3.98484 0.353201 standard
4.00024 0.353201 standard
1.11396 0.992784 standard
1.13964 1.00001 standard
2.88991 0.0487803 standard
2.90024 0.0537166 standard
2.91546 0.137142 standard
2.92583 0.14037 standard
2.94109 0.143806 standard
2.95146 0.141068 standard
2.96661 0.0538884 standard
2.97705 0.0487671 standard
3.98737 0.356911 standard
3.99771 0.357262 standard
1.11723 1.0 standard
1.13646 0.99904 standard
2.90069 0.0488852 standard
2.90846 0.0538779 standard
2.91991 0.139882 standard
2.92763 0.143033 standard
2.93912 0.142959 standard
2.94685 0.138944 standard
2.95819 0.0538776 standard
2.96607 0.0487845 standard
3.98864 0.358357 standard
3.99634 0.357468 standard
1.11914 1.00021 standard
1.13456 1.00021 standard
2.90712 0.0487769 standard
2.91342 0.0538491 standard
2.92254 0.140096 standard
2.9287 0.143219 standard
2.93789 0.143215 standard
2.94405 0.140076 standard
2.95324 0.0538526 standard
2.95944 0.0489008 standard
3.98942 0.358605 standard
3.99556 0.358605 standard
1.12048 1.00016 standard
1.13327 1.00016 standard
2.91147 0.0488303 standard
2.91669 0.0538798 standard
2.92428 0.140063 standard
2.92947 0.143237 standard
2.93709 0.143065 standard
2.94224 0.140195 standard
2.94987 0.0538324 standard
2.95509 0.0488193 standard
3.98991 0.35808 standard
3.99507 0.358082 standard
1.12137 1.00023 standard
1.13238 1.00022 standard
2.91453 0.0487412 standard
2.91906 0.0538548 standard
2.92556 0.140279 standard
2.92997 0.143357 standard
2.93656 0.143354 standard
2.94096 0.140272 standard
2.9475 0.0539289 standard
2.95192 0.0489325 standard
3.9903 0.35876 standard
3.99468 0.35876 standard
1.12177 0.998969 standard
1.132 1.0 standard
2.91582 0.048867 standard
2.91995 0.0538498 standard
2.92606 0.140065 standard
2.93017 0.143133 standard
2.93633 0.14314 standard
2.94047 0.139932 standard
2.9465 0.0539877 standard
2.95064 0.0489015 standard
3.99049 0.358318 standard
3.99459 0.358318 standard
1.12209 1.0 standard
1.13168 0.998823 standard
2.91691 0.0487532 standard
2.92085 0.0538727 standard
2.92652 0.140284 standard
2.93037 0.14318 standard
2.93613 0.143353 standard
2.93997 0.140073 standard
2.94571 0.05388 standard
2.94955 0.0489538 standard
3.99059 0.358852 standard
3.99439 0.358852 standard
1.12259 1.0 standard
1.13114 0.999608 standard
2.91869 0.0489015 standard
2.92213 0.0538364 standard
2.92724 0.140047 standard
2.93067 0.142179 standard
2.93576 0.142531 standard
2.93925 0.139943 standard
2.94433 0.0538958 standard
2.94777 0.0489138 standard
3.99078 0.358385 standard
3.9942 0.358709 standard
1.12281 0.998334 standard
1.13091 1.0 standard
2.91948 0.0489168 standard
2.92273 0.0538866 standard
2.92754 0.139666 standard
2.93083 0.14309 standard
2.93566 0.143224 standard
2.93889 0.140101 standard
2.94373 0.0538311 standard
2.94698 0.0489067 standard
3.99088 0.358614 standard
3.9941 0.358617 standard
1.12306 0.997653 standard
1.13071 1.0 standard
2.92017 0.0487635 standard
2.92332 0.0539343 standard
2.92783 0.139833 standard
2.93093 0.142755 standard
2.93553 0.143426 standard
2.93859 0.140018 standard
2.94324 0.0537699 standard
2.94628 0.0489725 standard
3.99098 0.356906 standard
3.9941 0.357375 standard
1.12338 1.0 standard
1.13039 0.99727 standard
2.92136 0.0487923 standard
2.92422 0.0539126 standard
2.92833 0.139306 standard
2.93113 0.143154 standard
2.93533 0.143081 standard
2.93817 0.140043 standard
2.94224 0.0540295 standard
2.9451 0.0488226 standard
3.99108 0.357548 standard
3.9939 0.357089 standard
1.1239 0.997511 standard
1.12982 1.0 standard
2.92314 0.0486452 standard
2.9256 0.0538281 standard
2.92908 0.140264 standard
2.93146 0.142834 standard
2.93503 0.143575 standard
2.93737 0.140568 standard
2.94086 0.0538562 standard
2.94332 0.0486562 standard
3.99137 0.359124 standard
3.99371 0.359125 standard
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