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)

O-Phospho-L-serine

Simulation outputs:

InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02634
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
Note 1 31P additional couplings (2)
Additional coupling constants
Spin Coupling constant
12 4.932
13 6.906

Sample description:

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

Spin System Matrix

12 13 14
12 4.057 -11.653 6.591
13 0 4.167 3.723
14 0 0 3.933

Spectra

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

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PPM Amplitude Peak Type
3.92227 0.81856 standard
3.92986 0.939873 standard
3.93529 1.00003 standard
3.94279 0.946767 standard
4.03274 0.373783 standard
4.04264 0.449811 standard
4.04551 0.421298 standard
4.05575 0.790549 standard
4.06633 0.66963 standard
4.07895 0.44987 standard
4.14584 0.505011 standard
4.15335 0.561929 standard
4.15942 0.557305 standard
4.16763 0.713672 standard
4.17638 0.414107 standard
4.18277 0.398044 standard
4.19029 0.356193 standard
3.63383 0.0156901 standard
3.7689 0.148123 standard
3.8731 0.33674 standard
3.93362 0.675359 standard
4.01171 1.0 standard
4.06917 0.938196 standard
4.12736 0.870284 standard
4.24889 0.228573 standard
4.43913 0.0538491 standard
4.60492 0.020434 standard
3.74482 0.0192191 standard
3.82898 0.255057 standard
3.93472 0.747733 standard
4.01743 1.0 standard
4.08133 0.835069 standard
4.10844 0.870021 standard
4.20951 0.362782 standard
4.33883 0.0907292 standard
4.44815 0.0343661 standard
3.79818 0.0262561 standard
3.85691 0.383251 standard
3.9278 0.790375 standard
3.94521 0.862527 standard
3.95816 0.81804 standard
4.03458 0.685503 standard
4.09656 1.0 standard
4.17199 0.503495 standard
4.20601 0.480373 standard
4.29286 0.162583 standard
4.33199 0.0642932 standard
4.38077 0.041599 standard
3.81485 0.0255051 standard
3.86641 0.388789 standard
3.92798 0.741721 standard
3.96349 0.825814 standard
4.0387 0.564516 standard
4.09353 1.0 standard
4.15833 0.558346 standard
4.19883 0.477714 standard
4.23427 0.12212 standard
4.27769 0.150977 standard
4.316 0.075646 standard
4.3629 0.031866 standard
3.82774 0.0237541 standard
3.87382 0.369262 standard
3.9322 0.659896 standard
3.96475 0.832716 standard
4.04147 0.489395 standard
4.09221 1.0 standard
4.12841 0.479394 standard
4.15066 0.587555 standard
4.19326 0.450782 standard
4.22936 0.117127 standard
4.26485 0.130472 standard
4.30168 0.0802112 standard
4.35069 0.022336 standard
3.90507 0.70422 standard
3.92466 0.86188 standard
3.93626 0.98203 standard
3.95542 1.00001 standard
3.99534 0.344634 standard
4.00728 0.243211 standard
4.0194 0.358545 standard
4.05156 0.711196 standard
4.07884 0.85338 standard
4.1097 0.608119 standard
4.11862 0.700275 standard
4.13855 0.665641 standard
4.15256 0.610083 standard
4.1734 0.712274 standard
4.19492 0.294983 standard
4.21099 0.288624 standard
4.23023 0.241061 standard
3.91475 0.767648 standard
3.92761 0.908217 standard
3.9362 1.0 standard
3.9487 0.975702 standard
4.0163 0.347419 standard
4.02469 0.20078 standard
4.03257 0.398572 standard
4.03705 0.34312 standard
4.05425 0.752873 standard
4.07223 0.749496 standard
4.09267 0.466908 standard
4.13334 0.540764 standard
4.14597 0.606361 standard
4.15576 0.582324 standard
4.16947 0.709163 standard
4.18412 0.355829 standard
4.19475 0.336298 standard
4.20746 0.300025 standard
3.9195 0.798839 standard
3.92901 0.92702 standard
3.9357 1.00001 standard
3.94506 0.957233 standard
4.0266 0.361732 standard
4.0389 0.427789 standard
4.04244 0.38935 standard
4.05525 0.774974 standard
4.06857 0.696969 standard
4.08418 0.454357 standard
4.14099 0.517418 standard
4.15037 0.577743 standard
4.15791 0.565697 standard
4.16811 0.701999 standard
4.17917 0.390183 standard
4.18717 0.368212 standard
4.1966 0.333551 standard
3.92227 0.818621 standard
3.92986 0.93988 standard
3.93529 1.00003 standard
3.94279 0.946791 standard
4.03274 0.373829 standard
4.04264 0.44973 standard
4.04551 0.421189 standard
4.05575 0.790532 standard
4.06633 0.669326 standard
4.07895 0.449899 standard
4.14584 0.505023 standard
4.15335 0.561966 standard
4.15942 0.557342 standard
4.16763 0.7132 standard
4.17638 0.414136 standard
4.18276 0.39811 standard
4.19029 0.356238 standard
3.92414 0.832305 standard
3.93043 0.948755 standard
3.935 1.00007 standard
3.94121 0.940016 standard
4.03681 0.382827 standard
4.04508 0.463296 standard
4.04757 0.441054 standard
4.05605 0.803731 standard
4.0648 0.655492 standard
4.06641 0.631838 standard
4.07533 0.447543 standard
4.14915 0.496986 standard
4.15537 0.551014 standard
4.16049 0.550609 standard
4.16732 0.713766 standard
4.17459 0.422654 standard
4.17992 0.412483 standard
4.18615 0.371454 standard
3.92542 0.839742 standard
3.93082 0.952805 standard
3.93469 1.00017 standard
3.94003 0.936808 standard
4.03976 0.391098 standard
4.0469 0.484567 standard
4.04884 0.467723 standard
4.05615 0.813673 standard
4.06362 0.640234 standard
4.06522 0.616526 standard
4.07275 0.447265 standard
4.15154 0.492498 standard
4.15687 0.544896 standard
4.16127 0.547152 standard
4.16714 0.7045 standard
4.17334 0.435533 standard
4.178 0.421018 standard
4.18324 0.384442 standard
3.92592 0.849664 standard
3.9309 0.963482 standard
3.93459 1.00016 standard
3.93953 0.935436 standard
4.04088 0.392451 standard
4.04755 0.486079 standard
4.04938 0.4704 standard
4.05626 0.809285 standard
4.06329 0.640903 standard
4.06467 0.619504 standard
4.07172 0.445079 standard
4.15245 0.48634 standard
4.15751 0.534294 standard
4.16154 0.543142 standard
4.16709 0.714658 standard
4.17288 0.442743 standard
4.17717 0.428256 standard
4.18212 0.390422 standard
3.92641 0.850968 standard
3.9311 0.966858 standard
3.93449 1.00025 standard
3.93914 0.931092 standard
4.04188 0.394141 standard
4.04812 0.486828 standard
4.04991 0.472609 standard
4.05631 0.813708 standard
4.06284 0.630465 standard
4.06425 0.60866 standard
4.07081 0.443519 standard
4.15333 0.484378 standard
4.15798 0.530034 standard
4.16186 0.539352 standard
4.16698 0.703791 standard
4.17248 0.445533 standard
4.17648 0.431298 standard
4.18113 0.393203 standard
3.9271 0.867372 standard
3.93128 0.969465 standard
3.9344 1.00019 standard
3.93855 0.931699 standard
4.0436 0.401389 standard
4.04919 0.505199 standard
4.05063 0.493941 standard
4.05636 0.823155 standard
4.06216 0.625984 standard
4.06347 0.604915 standard
4.06928 0.445731 standard
4.15479 0.48372 standard
4.15895 0.530115 standard
4.16238 0.540844 standard
4.16697 0.727955 standard
4.17178 0.459605 standard
4.17531 0.441659 standard
4.17946 0.405284 standard
3.9274 0.861271 standard
3.93138 0.965144 standard
3.9343 1.00024 standard
3.93825 0.922034 standard
4.04424 0.399527 standard
4.04951 0.496836 standard
4.05101 0.486295 standard
4.05641 0.817813 standard
4.06191 0.619373 standard
4.06314 0.599226 standard
4.06864 0.441424 standard
4.15539 0.47802 standard
4.15935 0.528555 standard
4.16258 0.542496 standard
4.16695 0.713064 standard
4.17148 0.458351 standard
4.17491 0.44002 standard
4.17876 0.405287 standard
3.9277 0.861267 standard
3.93148 0.967827 standard
3.9342 1.00033 standard
3.93796 0.918831 standard
4.04486 0.400248 standard
4.04987 0.494687 standard
4.05136 0.485096 standard
4.05646 0.819523 standard
4.06168 0.622951 standard
4.06277 0.604382 standard
4.06801 0.440475 standard
4.15596 0.477397 standard
4.15962 0.52458 standard
4.16281 0.539381 standard
4.16685 0.707829 standard
4.17127 0.459367 standard
4.17442 0.442203 standard
4.17819 0.405243 standard
3.92819 0.867881 standard
3.93157 0.969333 standard
3.9341 1.00024 standard
3.93746 0.920925 standard
4.04597 0.404771 standard
4.05055 0.511053 standard
4.05176 0.503166 standard
4.05646 0.820966 standard
4.06123 0.620505 standard
4.06224 0.603093 standard
4.06699 0.441287 standard
4.15687 0.475714 standard
4.16023 0.523523 standard
4.16309 0.538052 standard
4.16681 0.703609 standard
4.1708 0.464967 standard
4.17372 0.447407 standard
4.17708 0.411215 standard
3.92888 0.875602 standard
3.93176 0.968631 standard
3.93401 1.00011 standard
3.93677 0.926138 standard
4.0476 0.412237 standard
4.05148 0.520658 standard
4.05252 0.514973 standard
4.05651 0.828895 standard
4.06055 0.614432 standard
4.06145 0.597856 standard
4.06545 0.443514 standard
4.15833 0.474664 standard
4.1612 0.522744 standard
4.1636 0.537231 standard
4.16678 0.701637 standard
4.17019 0.474484 standard
4.17264 0.457461 standard
4.17551 0.419616 standard
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