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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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

DL-3-aminoisobutyric acid

Simulation outputs:

InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00641
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
Note 1 Oscar Li

Sample description:

Compound Type Concentration
DL-3-aminoisobutyric 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

8 9 10 11 12 13
8 1.18 0 -12.4 0 0 7.282
9 0 1.18 0 0 0 7.282
10 0 0 1.18 0 0 7.282
11 0 0 0 3.016 -12.769 5.135
12 0 0 0 0 3.087 8.781
13 0 0 0 0 0 2.592

Spectra

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

Help

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Hover over the x/y-axis hold down left-button to move around the spectra.
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PPM Amplitude Peak Type
1.17288 1.00003 standard
1.18745 0.999934 standard
2.55646 0.0231009 standard
2.57107 0.0773749 standard
2.58178 0.091917 standard
2.58551 0.113926 standard
2.58767 0.103663 standard
2.59882 0.115564 standard
2.60254 0.0938553 standard
2.61324 0.0806591 standard
2.62789 0.0256323 standard
2.99544 0.113069 standard
3.00583 0.120119 standard
3.02102 0.23597 standard
3.03141 0.225155 standard
3.06783 0.232599 standard
3.08529 0.220637 standard
3.09333 0.124482 standard
3.11077 0.110665 standard
1.08977 0.763069 standard
1.26032 1.0 standard
1.59268 0.0138341 standard
1.72688 0.00709912 standard
2.14981 0.0297821 standard
2.30846 0.065167 standard
2.3456 0.0681751 standard
2.48843 0.120975 standard
2.6509 0.136413 standard
2.82467 0.152863 standard
2.98467 0.855115 standard
3.11464 0.28853 standard
3.1791 0.195438 standard
1.11924 0.834304 standard
1.2362 1.00001 standard
2.29389 0.024153 standard
2.42183 0.065646 standard
2.52409 0.116168 standard
2.63751 0.130177 standard
2.75458 0.099985 standard
2.87367 0.0613331 standard
3.00253 0.782529 standard
3.09366 0.29556 standard
3.13601 0.241282 standard
3.34604 0.014697 standard
1.13425 0.876931 standard
1.22333 1.0 standard
2.36792 0.0228843 standard
2.46036 0.0674512 standard
2.54291 0.115795 standard
2.62826 0.13161 standard
2.71756 0.0932634 standard
2.80622 0.0361494 standard
2.85324 0.0181121 standard
2.92333 0.040187 standard
3.01282 0.731941 standard
3.08024 0.298131 standard
3.11634 0.261032 standard
3.27463 0.020267 standard
1.13931 0.891864 standard
1.21884 1.00001 standard
2.39271 0.0226655 standard
2.47448 0.068564 standard
2.54933 0.115416 standard
2.62493 0.132158 standard
2.70452 0.0916931 standard
2.78392 0.0328862 standard
2.87342 0.018715 standard
2.93531 0.041857 standard
3.0166 0.682822 standard
3.0752 0.297768 standard
3.11031 0.264354 standard
3.15575 0.0356351 standard
3.25124 0.023359 standard
1.14339 0.904655 standard
1.21518 1.00002 standard
2.4126 0.022578 standard
2.48597 0.0694141 standard
2.55439 0.115233 standard
2.62198 0.132049 standard
2.69393 0.0911597 standard
2.76575 0.0310305 standard
2.88908 0.021189 standard
2.94481 0.0441332 standard
3.01982 0.61561 standard
3.07101 0.297285 standard
3.10576 0.265589 standard
3.14795 0.038221 standard
3.23274 0.0265832 standard
1.16184 0.960445 standard
1.19811 1.00009 standard
2.50247 0.022835 standard
2.53911 0.0721808 standard
2.57486 0.113876 standard
2.60805 0.124927 standard
2.64423 0.0860315 standard
2.68061 0.026215 standard
2.95843 0.0552023 standard
2.98546 0.0699451 standard
3.02218 0.315439 standard
3.04797 0.535171 standard
3.0894 0.251815 standard
3.1105 0.069982 standard
3.15315 0.0581852 standard
1.16801 0.98915 standard
1.1922 1.00001 standard
2.53249 0.0222393 standard
2.55684 0.0732705 standard
2.57516 0.091869 standard
2.58086 0.112308 standard
2.60305 0.120895 standard
2.60884 0.097577 standard
2.6271 0.0856971 standard
2.65138 0.0266564 standard
2.9798 0.0831508 standard
2.99745 0.0929266 standard
3.02233 0.275099 standard
3.03996 0.252888 standard
3.05759 0.279687 standard
3.08633 0.238703 standard
3.10003 0.096074 standard
3.12883 0.082196 standard
1.17109 0.993698 standard
1.18923 1.00001 standard
2.54745 0.0227051 standard
2.5657 0.073996 standard
2.57921 0.0910645 standard
2.58374 0.113964 standard
2.58631 0.1038 standard
2.60043 0.11752 standard
2.60497 0.0956823 standard
2.61844 0.0824639 standard
2.63671 0.0259581 standard
2.98979 0.101071 standard
3.00286 0.108767 standard
3.02172 0.251389 standard
3.03478 0.233655 standard
3.06376 0.248273 standard
3.08549 0.22753 standard
3.09562 0.113427 standard
3.1174 0.098635 standard
1.17289 1.00014 standard
1.18745 0.999663 standard
2.55646 0.0230919 standard
2.57107 0.077344 standard
2.58178 0.0918713 standard
2.58551 0.113871 standard
2.58767 0.103608 standard
2.59882 0.115509 standard
2.60254 0.0938093 standard
2.61324 0.0806259 standard
2.62789 0.0256223 standard
2.99544 0.113049 standard
3.00583 0.120093 standard
3.02102 0.235876 standard
3.03141 0.225069 standard
3.06783 0.23251 standard
3.08529 0.220574 standard
3.09331 0.124483 standard
3.11077 0.110645 standard
1.17414 1.00015 standard
1.18623 1.00016 standard
2.56241 0.0236428 standard
2.57462 0.0770329 standard
2.58349 0.0913464 standard
2.58658 0.113516 standard
2.58863 0.101739 standard
2.5958 0.101131 standard
2.59776 0.114445 standard
2.60089 0.0926906 standard
2.60978 0.0789142 standard
2.62195 0.0253664 standard
2.9991 0.121787 standard
3.00772 0.127857 standard
3.02042 0.224353 standard
3.02903 0.217484 standard
3.0707 0.220263 standard
3.08521 0.215654 standard
3.09189 0.131931 standard
3.1065 0.119311 standard
1.17498 1.00021 standard
1.18539 1.00021 standard
2.56667 0.0237146 standard
2.57715 0.077923 standard
2.58466 0.0910898 standard
2.58746 0.113762 standard
2.58917 0.101917 standard
2.59526 0.101673 standard
2.59696 0.113794 standard
2.59967 0.0921803 standard
2.60728 0.0782303 standard
2.61769 0.0248379 standard
3.00168 0.128476 standard
3.009 0.133827 standard
3.01993 0.216691 standard
3.02725 0.212093 standard
3.07279 0.211604 standard
3.08529 0.212024 standard
3.091 0.137705 standard
3.10353 0.12637 standard
1.17535 1.00001 standard
1.18504 0.998983 standard
2.56835 0.0237207 standard
2.57814 0.0779722 standard
2.58515 0.09125 standard
2.58775 0.112751 standard
2.58943 0.100874 standard
2.595 0.100712 standard
2.59667 0.113325 standard
2.59916 0.0922852 standard
2.60629 0.0778516 standard
2.616 0.0247568 standard
3.00267 0.131153 standard
3.0095 0.136068 standard
3.01973 0.213176 standard
3.02655 0.209376 standard
3.07368 0.207739 standard
3.08529 0.209662 standard
3.09061 0.140102 standard
3.10234 0.129251 standard
1.17565 1.00001 standard
1.18475 0.998842 standard
2.56994 0.0237979 standard
2.57902 0.0777814 standard
2.58563 0.0917901 standard
2.58807 0.114418 standard
2.58946 0.102823 standard
2.59494 0.102522 standard
2.59634 0.113445 standard
2.59879 0.0916224 standard
2.6054 0.0778547 standard
2.61452 0.0247168 standard
3.00356 0.133542 standard
3.01 0.138223 standard
3.01953 0.2107 standard
3.02596 0.207073 standard
3.07447 0.205229 standard
3.08539 0.208611 standard
3.09031 0.142272 standard
3.10135 0.131432 standard
1.17615 1.00001 standard
1.18425 0.998531 standard
2.57241 0.024243 standard
2.58051 0.077516 standard
2.58636 0.0913741 standard
2.58853 0.114149 standard
2.58984 0.10196 standard
2.59452 0.100319 standard
2.59597 0.113348 standard
2.59809 0.0914819 standard
2.60392 0.077834 standard
2.61204 0.0246396 standard
3.00495 0.137632 standard
3.01069 0.141873 standard
3.01913 0.206585 standard
3.02487 0.203284 standard
3.07576 0.200581 standard
3.08549 0.205073 standard
3.08992 0.145412 standard
3.09966 0.135509 standard
1.17637 1.00064 standard
1.18405 1.00064 standard
2.5734 0.0242696 standard
2.5811 0.0779685 standard
2.58669 0.0918663 standard
2.58873 0.11426 standard
2.58995 0.102479 standard
2.59442 0.10087 standard
2.59578 0.113992 standard
2.59772 0.0927395 standard
2.60332 0.0779608 standard
2.61105 0.0242536 standard
3.00554 0.1397 standard
3.01099 0.143723 standard
3.01903 0.205528 standard
3.02437 0.202412 standard
3.07626 0.198843 standard
3.08549 0.204405 standard
3.08973 0.147178 standard
3.09897 0.137723 standard
1.17654 1.00001 standard
1.18385 0.998183 standard
2.57439 0.0242418 standard
2.58169 0.0779803 standard
2.58694 0.0918824 standard
2.58885 0.113683 standard
2.5901 0.101121 standard
2.59432 0.100884 standard
2.59556 0.112936 standard
2.59752 0.0914213 standard
2.6028 0.0779304 standard
2.61006 0.02425 standard
3.00604 0.140993 standard
3.01119 0.144845 standard
3.01883 0.203321 standard
3.02398 0.200296 standard
3.07675 0.196818 standard
3.08559 0.203352 standard
3.08953 0.148789 standard
3.09827 0.138863 standard
1.17692 0.997805 standard
1.18348 1.00001 standard
2.57598 0.0242178 standard
2.58265 0.0781278 standard
2.58742 0.0914969 standard
2.58914 0.113583 standard
2.59034 0.100079 standard
2.59419 0.102092 standard
2.59526 0.114032 standard
2.59704 0.091259 standard
2.6018 0.0781233 standard
2.60847 0.0242179 standard
3.00703 0.143701 standard
3.01168 0.147308 standard
3.01863 0.200603 standard
3.02328 0.197741 standard
3.07765 0.194096 standard
3.08559 0.200712 standard
3.08923 0.15086 standard
3.09718 0.141241 standard
1.17744 1.00001 standard
1.18299 1.00001 standard
2.57846 0.0241836 standard
2.58413 0.0780733 standard
2.5882 0.0924287 standard
2.58965 0.11255 standard
2.59064 0.100575 standard
2.59379 0.0994847 standard
2.59484 0.112634 standard
2.59629 0.0917839 standard
2.60036 0.0776656 standard
2.606 0.0242028 standard
3.00842 0.148086 standard
3.01228 0.151273 standard
3.01824 0.196606 standard
3.02209 0.194025 standard
3.07904 0.189905 standard
3.08579 0.19719 standard
3.08884 0.154913 standard
3.0956 0.145041 standard
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