Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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-methionine

Simulation outputs:

InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00553
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
pKa 2.13
pKa 9.27
Note 1 None

Sample description:

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

Spin System Matrix

10 11 12 13 14 15 16 17
10 2.121 -12.5 -12.5 0 0 0 0 0
11 0 2.121 -12.5 0 0 0 0 0
12 0 0 2.121 0 0 0 0 0
13 0 0 0 2.115 -14.569 8.026 6.474 7.242
14 0 0 0 0 2.188 7.516 7.983 5.346
15 0 0 0 0 0 2.629 -12.4 0
16 0 0 0 0 0 0 2.629 0
17 0 0 0 0 0 0 0 3.85

Spectra

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

Help

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PPM Amplitude Peak Type
2.07563 0.0164373 standard
2.09016 0.0444875 standard
2.10479 0.0852868 standard
2.12112 1.00018 standard
2.13353 0.117689 standard
2.14828 0.0424892 standard
2.15482 0.0384723 standard
2.16639 0.0456601 standard
2.1702 0.0664833 standard
2.18132 0.071409 standard
2.19654 0.0519761 standard
2.21034 0.0312202 standard
2.21425 0.0225806 standard
2.22558 0.016027 standard
2.61427 0.172735 standard
2.62924 0.312146 standard
2.64423 0.155967 standard
3.83705 0.0846984 standard
3.84825 0.109543 standard
3.85097 0.109549 standard
3.86217 0.0846905 standard
1.82348 0.0329611 standard
2.12091 1.0 standard
2.2118 0.324763 standard
2.34292 0.163551 standard
2.36891 0.160085 standard
2.48486 0.239491 standard
2.63635 0.20397 standard
2.79977 0.0660001 standard
2.87476 0.0425501 standard
3.70832 0.0823131 standard
3.84827 0.135416 standard
4.00677 0.0678951 standard
1.94171 0.0414593 standard
1.98689 0.058206 standard
2.1209 1.0 standard
2.19972 0.27005 standard
2.30243 0.140954 standard
2.52476 0.214067 standard
2.63514 0.223919 standard
2.74929 0.0724233 standard
2.78083 0.0607392 standard
3.75246 0.0872923 standard
3.85018 0.141543 standard
3.95487 0.074208 standard
1.81664 0.00459213 standard
1.99646 0.0469311 standard
2.03029 0.0637592 standard
2.12093 1.00001 standard
2.18717 0.229949 standard
2.2704 0.128953 standard
2.37674 0.0152601 standard
2.44875 0.0138461 standard
2.54639 0.192702 standard
2.63468 0.240432 standard
2.72229 0.0818021 standard
3.77489 0.0863154 standard
3.85042 0.135902 standard
3.92867 0.075765 standard
1.85284 0.00482713 standard
1.94796 0.0114521 standard
2.01352 0.0494013 standard
2.04571 0.067199 standard
2.12102 1.0 standard
2.18223 0.214467 standard
2.25895 0.121638 standard
2.35512 0.0140441 standard
2.41811 0.0103101 standard
2.55431 0.186921 standard
2.63436 0.250004 standard
2.71315 0.086709 standard
3.78261 0.084703 standard
3.8504 0.13316 standard
3.9199 0.0765584 standard
1.88151 0.00515213 standard
1.96234 0.0123411 standard
2.02667 0.05124 standard
2.12113 1.00001 standard
2.17848 0.201264 standard
2.24917 0.111543 standard
2.33742 0.013787 standard
2.3948 0.00909113 standard
2.56096 0.183529 standard
2.63391 0.260371 standard
2.70592 0.0923091 standard
3.7889 0.083825 standard
3.85026 0.130239 standard
3.91286 0.0771584 standard
2.00733 0.008964 standard
2.04416 0.0232683 standard
2.08051 0.0679771 standard
2.121 1.0 standard
2.15162 0.199986 standard
2.18021 0.10507 standard
2.18792 0.111599 standard
2.2159 0.0574941 standard
2.25223 0.01742 standard
2.28822 0.010324 standard
2.59321 0.178091 standard
2.63051 0.308782 standard
2.6678 0.130056 standard
3.81858 0.0827682 standard
3.84863 0.11778 standard
3.85092 0.117674 standard
3.88117 0.0823736 standard
2.04636 0.0121253 standard
2.07067 0.0324236 standard
2.09506 0.0767322 standard
2.12108 1.00002 standard
2.14301 0.134172 standard
2.15434 0.0734552 standard
2.16088 0.0912668 standard
2.17948 0.0830301 standard
2.20456 0.0529017 standard
2.22794 0.0230406 standard
2.23364 0.0187023 standard
2.25281 0.012741 standard
2.60475 0.174135 standard
2.62969 0.308991 standard
2.65459 0.14175 standard
3.82879 0.0826582 standard
3.84795 0.111213 standard
3.85144 0.111204 standard
3.87058 0.0826809 standard
2.06495 0.014467 standard
2.08308 0.0391723 standard
2.1014 0.082006 standard
2.1211 1.00001 standard
2.13739 0.120565 standard
2.14725 0.0525693 standard
2.15604 0.0540771 standard
2.16135 0.0563284 standard
2.16645 0.0722881 standard
2.18048 0.0742322 standard
2.19944 0.0520345 standard
2.21667 0.0275081 standard
2.22144 0.0206427 standard
2.23558 0.0145042 standard
2.61065 0.171871 standard
2.6294 0.308519 standard
2.64814 0.149088 standard
3.83398 0.0833834 standard
3.84806 0.109192 standard
3.85121 0.109208 standard
3.86534 0.0833477 standard
2.07563 0.0164365 standard
2.09016 0.0444895 standard
2.10479 0.0852782 standard
2.12112 1.00018 standard
2.13353 0.117661 standard
2.14828 0.0424782 standard
2.15482 0.0384633 standard
2.16639 0.0456461 standard
2.1702 0.0664724 standard
2.18132 0.071397 standard
2.19654 0.0519691 standard
2.21034 0.0312252 standard
2.21425 0.0225877 standard
2.22548 0.0160519 standard
2.61427 0.172729 standard
2.62924 0.312143 standard
2.64423 0.155966 standard
3.83705 0.0846963 standard
3.84825 0.109529 standard
3.85098 0.109535 standard
3.86217 0.0846883 standard
2.08256 0.0178839 standard
2.09468 0.048512 standard
2.10685 0.0879175 standard
2.12115 1.00037 standard
2.13081 0.119867 standard
2.14304 0.0383306 standard
2.1601 0.0323426 standard
2.16947 0.0428121 standard
2.17285 0.063712 standard
2.18204 0.0697477 standard
2.19476 0.0521239 standard
2.20621 0.0339235 standard
2.20946 0.023976 standard
2.21895 0.0169743 standard
2.61669 0.172657 standard
2.62918 0.314777 standard
2.64165 0.161912 standard
3.83913 0.0860886 standard
3.84848 0.11136 standard
3.85075 0.111377 standard
3.86005 0.0860917 standard
2.08751 0.0190328 standard
2.09784 0.0515097 standard
2.10827 0.0890995 standard
2.12117 1.00015 standard
2.12876 0.124804 standard
2.13927 0.0374545 standard
2.16377 0.0306573 standard
2.17191 0.0418301 standard
2.17475 0.0619896 standard
2.18266 0.0686118 standard
2.19357 0.0525136 standard
2.20332 0.036425 standard
2.20617 0.0249144 standard
2.21429 0.0176505 standard
2.61843 0.173029 standard
2.62915 0.318226 standard
2.63985 0.165268 standard
3.84061 0.0870935 standard
3.84849 0.110739 standard
3.85064 0.11074 standard
3.85851 0.0871895 standard
2.08939 0.0194116 standard
2.09906 0.0526319 standard
2.1088 0.0896237 standard
2.12118 1.00009 standard
2.12791 0.128155 standard
2.13778 0.0374672 standard
2.16536 0.0301795 standard
2.17289 0.0416093 standard
2.17549 0.0618432 standard
2.18296 0.068877 standard
2.19304 0.0525537 standard
2.20222 0.0370242 standard
2.20492 0.0252496 standard
2.21241 0.0180298 standard
2.61912 0.17278 standard
2.62912 0.320473 standard
2.63913 0.167496 standard
3.8412 0.0875475 standard
3.84857 0.111523 standard
3.85055 0.111522 standard
3.85792 0.0875475 standard
2.09107 0.0198585 standard
2.10012 0.053811 standard
2.10927 0.0898062 standard
2.12118 1.00005 standard
2.12707 0.133521 standard
2.13639 0.0375571 standard
2.16664 0.0296437 standard
2.17372 0.0406925 standard
2.17624 0.0610014 standard
2.18314 0.0673269 standard
2.19267 0.052327 standard
2.20123 0.0377726 standard
2.20375 0.0256879 standard
2.21083 0.0182886 standard
2.61976 0.173532 standard
2.6291 0.321208 standard
2.63843 0.168457 standard
3.8417 0.087822 standard
3.84867 0.112666 standard
3.85045 0.112663 standard
3.85743 0.087825 standard
2.09385 0.0203782 standard
2.1019 0.0553003 standard
2.10999 0.0899423 standard
2.12119 1.00001 standard
2.12562 0.146303 standard
2.13411 0.0377913 standard
2.16892 0.0290884 standard
2.17516 0.0398977 standard
2.17744 0.0600739 standard
2.18358 0.0671701 standard
2.19212 0.0534197 standard
2.19969 0.0391879 standard
2.20189 0.0264947 standard
2.20815 0.0188061 standard
2.62075 0.173048 standard
2.6291 0.320659 standard
2.63744 0.170186 standard
3.84259 0.0882706 standard
3.84873 0.112139 standard
3.8504 0.112138 standard
3.85654 0.0882715 standard
2.09503 0.0206111 standard
2.10266 0.0560311 standard
2.11029 0.0898368 standard
2.12119 1.00001 standard
2.13312 0.0381063 standard
2.16982 0.0287204 standard
2.17572 0.0391195 standard
2.17794 0.0591881 standard
2.18378 0.066802 standard
2.19177 0.0529467 standard
2.1929 0.0513453 standard
2.19899 0.0396499 standard
2.20113 0.0265395 standard
2.20706 0.018943 standard
2.6212 0.17231 standard
2.62907 0.322102 standard
2.63695 0.170466 standard
3.84299 0.0884388 standard
3.84884 0.114241 standard
3.85028 0.114238 standard
3.85614 0.0884406 standard
2.09602 0.0207818 standard
2.10329 0.0565739 standard
2.11058 0.0897294 standard
2.12119 1.0 standard
2.13233 0.0382137 standard
2.17071 0.0284508 standard
2.17634 0.039402 standard
2.17833 0.0589277 standard
2.18392 0.0656974 standard
2.1916 0.0527869 standard
2.19263 0.0517546 standard
2.19839 0.0401601 standard
2.20046 0.0267134 standard
2.20607 0.0191652 standard
2.62155 0.17294 standard
2.62907 0.320953 standard
2.63655 0.170708 standard
3.84328 0.0884916 standard
3.84881 0.112203 standard
3.85032 0.1122 standard
3.85584 0.0884926 standard
2.09781 0.0210624 standard
2.10444 0.05751 standard
2.11107 0.0895163 standard
2.12119 1.0 standard
2.13073 0.0391585 standard
2.17219 0.0279028 standard
2.17727 0.0381629 standard
2.17919 0.057949 standard
2.1842 0.0650516 standard
2.1912 0.0531854 standard
2.19215 0.0525669 standard
2.19735 0.0411187 standard
2.19918 0.0273906 standard
2.20429 0.0195432 standard
2.62224 0.17263 standard
2.62905 0.320874 standard
2.63591 0.17187 standard
3.84388 0.0885859 standard
3.8489 0.112938 standard
3.85023 0.112936 standard
3.85525 0.088586 standard
2.10058 0.0214304 standard
2.10612 0.05846 standard
2.11171 0.0880826 standard
2.11749 0.144901 standard
2.1212 1.00003 standard
2.12844 0.0411068 standard
2.17447 0.0269393 standard
2.17883 0.0371375 standard
2.18043 0.0562368 standard
2.18469 0.0647744 standard
2.19061 0.0527099 standard
2.19143 0.0528742 standard
2.19581 0.0418409 standard
2.19732 0.0282123 standard
2.20171 0.0199671 standard
2.62328 0.171885 standard
2.62905 0.32174 standard
2.63482 0.171384 standard
3.84477 0.0882646 standard
3.84895 0.110879 standard
3.85017 0.110876 standard
3.85436 0.0882646 standard
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