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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View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

N-methyl-L-aspartic-acid

Simulation outputs:

InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01214
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1
Note 1 None

Sample description:

Compound Type Concentration
N-methyl-L-aspartic acid 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 16 14 15
11 2.741 -12.5 -12.5 0 0 0
12 0 2.741 -12.5 0 0 0
13 0 0 2.741 0 0 0
16 0 0 0 3.734 3.83 7.691
14 0 0 0 0 2.815 -17.775
15 0 0 0 0 0 2.709

Spectra

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

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PPM Amplitude Peak Type
2.68031 0.058543 standard
2.69548 0.057606 standard
2.71591 0.111924 standard
2.73111 0.12672 standard
2.7413 1.0 standard
2.79576 0.111878 standard
2.80359 0.113954 standard
2.83127 0.0595338 standard
2.8391 0.0577321 standard
3.72286 0.08611 standard
3.73069 0.0882772 standard
3.73803 0.0878422 standard
3.74596 0.0860648 standard
2.22271 0.00479213 standard
2.66649 0.192822 standard
2.74119 1.0 standard
2.82698 0.397918 standard
3.14613 0.00931412 standard
3.60307 0.10739 standard
3.72552 0.092694 standard
3.76623 0.0854992 standard
3.88872 0.0618722 standard
2.39743 0.007453 standard
2.50886 0.00552112 standard
2.69396 0.187536 standard
2.74095 1.00002 standard
2.80659 0.332895 standard
3.02493 0.00998012 standard
3.64383 0.0951668 standard
3.72468 0.087917 standard
3.7541 0.083646 standard
3.83509 0.0655199 standard
2.48305 0.00989212 standard
2.56788 0.00702025 standard
2.70566 0.171596 standard
2.74155 1.00004 standard
2.79036 0.220547 standard
2.80133 0.210736 standard
2.96532 0.0119934 standard
3.02448 0.005754 standard
3.66535 0.0853636 standard
3.72472 0.0813742 standard
3.74962 0.0779222 standard
3.80902 0.0646709 standard
2.51122 0.0122582 standard
2.58709 0.010359 standard
2.70901 0.178812 standard
2.74156 1.00003 standard
2.78445 0.212932 standard
2.79997 0.1979 standard
2.9458 0.0144852 standard
2.99785 0.00760937 standard
3.67269 0.0891078 standard
3.72488 0.0856967 standard
3.74828 0.0824719 standard
3.80049 0.069912 standard
2.53343 0.0144882 standard
2.60234 0.012174 standard
2.71149 0.181568 standard
2.7414 1.0 standard
2.77984 0.210034 standard
2.79876 0.189907 standard
2.93033 0.0167402 standard
2.97662 0.0095765 standard
3.67863 0.0913438 standard
3.72504 0.0883341 standard
3.74733 0.08516 standard
3.79365 0.073405 standard
2.62943 0.0319091 standard
2.66593 0.0300463 standard
2.71836 0.148992 standard
2.74131 1.0 standard
2.75452 0.199765 standard
2.7756 0.146273 standard
2.79673 0.147699 standard
2.8645 0.0339731 standard
2.88561 0.0279216 standard
3.706 0.0884193 standard
3.72713 0.0885784 standard
3.74237 0.086113 standard
3.7636 0.0818614 standard
2.65868 0.041538 standard
2.68358 0.0394871 standard
2.71791 0.120438 standard
2.74139 1.00004 standard
2.78584 0.117926 standard
2.79932 0.120898 standard
2.84506 0.0427043 standard
2.85863 0.0390577 standard
3.71532 0.0803066 standard
3.72881 0.0817766 standard
3.7402 0.0811157 standard
3.75369 0.0780036 standard
2.67247 0.052888 standard
2.69132 0.051401 standard
2.71691 0.118218 standard
2.73612 0.196194 standard
2.7413 1.00001 standard
2.7918 0.117482 standard
2.8017 0.119529 standard
2.83623 0.0537206 standard
2.84614 0.051204 standard
3.72008 0.0854909 standard
3.7299 0.0876942 standard
3.73892 0.0871673 standard
3.74883 0.0854348 standard
2.68031 0.058519 standard
2.69558 0.057618 standard
2.71591 0.112448 standard
2.73111 0.126736 standard
2.7413 1.0 standard
2.79576 0.112407 standard
2.80359 0.113957 standard
2.83127 0.0595138 standard
2.8391 0.0577541 standard
3.72286 0.086134 standard
3.73069 0.0882552 standard
3.73803 0.0882992 standard
3.74586 0.086135 standard
2.68546 0.062414 standard
2.69816 0.061816 standard
2.71502 0.107821 standard
2.72772 0.113239 standard
2.7413 1.0 standard
2.79854 0.108428 standard
2.80498 0.109612 standard
2.8281 0.0634919 standard
2.83463 0.0621411 standard
3.72474 0.0861999 standard
3.73128 0.0883722 standard
3.73743 0.0883712 standard
3.74397 0.0862219 standard
2.68903 0.065263 standard
2.69994 0.06488 standard
2.71443 0.104483 standard
2.72534 0.107276 standard
2.7413 1.0 standard
2.80052 0.105369 standard
2.80607 0.106298 standard
2.82591 0.066453 standard
2.83146 0.0654182 standard
3.72613 0.0862961 standard
3.73168 0.0883751 standard
3.73703 0.0883741 standard
3.74259 0.086296 standard
2.69042 0.066434 standard
2.70054 0.066126 standard
2.71413 0.103147 standard
2.72424 0.105234 standard
2.7413 1.0 standard
2.80141 0.104157 standard
2.80657 0.10499 standard
2.82512 0.067668 standard
2.83027 0.0667453 standard
3.72663 0.0862429 standard
3.73188 0.0883711 standard
3.73684 0.0884391 standard
3.74199 0.0863351 standard
2.69161 0.067462 standard
2.70113 0.067223 standard
2.71383 0.101967 standard
2.72335 0.103584 standard
2.7413 1.0 standard
2.80211 0.103036 standard
2.80696 0.103788 standard
2.82433 0.068714 standard
2.82918 0.0678813 standard
3.72712 0.086304 standard
3.73198 0.0883251 standard
3.73674 0.088402 standard
3.7415 0.0864053 standard
2.6936 0.069194 standard
2.70213 0.068754 standard
2.71333 0.099997 standard
2.72186 0.101024 standard
2.7413 1.0 standard
2.8034 0.101127 standard
2.80776 0.101307 standard
2.82314 0.070474 standard
2.82749 0.0697842 standard
3.72791 0.0862719 standard
3.73228 0.0883641 standard
3.73644 0.0884401 standard
3.7407 0.0859992 standard
2.69449 0.069944 standard
2.70252 0.069855 standard
2.71314 0.099166 standard
2.72127 0.1 standard
2.7413 1.0 standard
2.80399 0.100437 standard
2.80805 0.101011 standard
2.82264 0.0712971 standard
2.8267 0.0706654 standard
3.72831 0.0863531 standard
3.73237 0.0884101 standard
3.73634 0.0884091 standard
3.7404 0.0863531 standard
2.69518 0.070614 standard
2.70282 0.070557 standard
2.71294 0.098418 standard
2.72067 0.0991 standard
2.7413 1.0 standard
2.80449 0.0997188 standard
2.80835 0.10025 standard
2.82224 0.0719831 standard
2.82611 0.0714014 standard
3.72861 0.0863491 standard
3.73247 0.0884061 standard
3.73624 0.0884051 standard
3.74011 0.0863491 standard
2.69647 0.071784 standard
2.70342 0.071783 standard
2.71264 0.097149 standard
2.71958 0.097533 standard
2.7413 1.0 standard
2.80528 0.0984077 standard
2.80885 0.0988685 standard
2.82145 0.0731341 standard
2.82502 0.0725763 standard
3.7291 0.0863423 standard
3.73257 0.08839 standard
3.73604 0.0882851 standard
3.73961 0.08627 standard
2.69846 0.07361 standard
2.70431 0.073679 standard
2.71214 0.09518 standard
2.718 0.095382 standard
2.7413 1.0 standard
2.80667 0.0965658 standard
2.80964 0.0969177 standard
2.82036 0.0750672 standard
2.82333 0.0746754 standard
3.7299 0.0863441 standard
3.73287 0.088305 standard
3.73585 0.088435 standard
3.73872 0.0865076 standard
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