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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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-Homoserine

Simulation outputs:

InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02443
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
Note 1 9 and 10 not perfect
Note 2 Oscar Li

Sample description:

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

Spin System Matrix

9 10 11 12 13
9 2.146 -14.845 5.174 6.415 7.342
10 0 2.015 13.595 0.859 4.934
11 0 0 3.767 -8.249 0
12 0 0 0 3.77 0
13 0 0 0 0 3.843

Spectra

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

Help

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PPM Amplitude Peak Type
1.97045 0.101941 standard
1.98358 0.138012 standard
1.98992 0.118631 standard
2.00648 0.270733 standard
2.01943 0.284696 standard
2.03861 0.220273 standard
2.05483 0.172974 standard
2.10615 0.148664 standard
2.1214 0.330826 standard
2.13829 0.356784 standard
2.15681 0.249173 standard
2.17477 0.189874 standard
2.19005 0.0869133 standard
3.72943 0.0878244 standard
3.75008 0.523798 standard
3.75598 0.580181 standard
3.77088 1.00001 standard
3.78483 0.727532 standard
3.80585 0.0947221 standard
3.82775 0.429968 standard
3.84089 0.545752 standard
3.84497 0.544668 standard
3.85806 0.420227 standard
1.85745 0.238232 standard
1.98798 0.456681 standard
2.14958 0.634775 standard
2.30219 0.453145 standard
3.18065 0.0301001 standard
3.41037 0.0850581 standard
3.63106 0.673375 standard
3.80017 1.0 standard
3.97126 0.521051 standard
1.74354 0.0360851 standard
2.07403 0.422385 standard
2.13604 0.54564 standard
2.23248 0.349923 standard
2.38518 0.0446551 standard
2.48714 0.0228301 standard
3.36008 0.0199781 standard
3.52354 0.0724551 standard
3.67202 0.547527 standard
3.76611 1.0 standard
3.8492 0.821997 standard
1.75331 0.021891 standard
1.82051 0.0393201 standard
1.93546 0.155798 standard
2.00313 0.306099 standard
2.07439 0.427983 standard
2.13441 0.416477 standard
2.20421 0.23856 standard
2.32229 0.0455692 standard
2.39738 0.0232961 standard
3.44865 0.0140161 standard
3.58295 0.0607501 standard
3.6953 0.444784 standard
3.76844 1.0 standard
3.84401 0.763941 standard
3.9186 0.297441 standard
1.7851 0.0249101 standard
1.84635 0.044184 standard
1.94692 0.157525 standard
2.00645 0.328004 standard
2.07646 0.473995 standard
2.13636 0.412367 standard
2.19841 0.21519 standard
2.30087 0.0507711 standard
2.36737 0.025924 standard
3.60318 0.0621631 standard
3.70358 0.446759 standard
3.77064 1.0 standard
3.84276 0.777439 standard
3.91057 0.29926 standard
1.81049 0.0293911 standard
1.86713 0.0510633 standard
1.95608 0.168862 standard
2.01222 0.368366 standard
2.07822 0.533744 standard
2.14088 0.457031 standard
2.19392 0.208773 standard
2.28401 0.0593883 standard
2.34352 0.0300692 standard
3.61975 0.0670441 standard
3.71033 0.472379 standard
3.77063 1.0 standard
3.8415 0.825527 standard
3.90406 0.318309 standard
1.92039 0.068662 standard
1.95264 0.102642 standard
1.99289 0.241568 standard
2.02171 0.291992 standard
2.02604 0.293946 standard
2.06715 0.34903 standard
2.10177 0.491145 standard
2.13504 0.406533 standard
2.16604 0.222876 standard
2.20886 0.133782 standard
2.23875 0.0629184 standard
3.6919 0.083114 standard
3.74081 0.582656 standard
3.76998 1.0 standard
3.80716 0.799819 standard
3.84033 0.605378 standard
3.84474 0.600659 standard
3.87341 0.406266 standard
1.95417 0.0895101 standard
1.97286 0.123245 standard
2.00239 0.265045 standard
2.02005 0.289613 standard
2.04464 0.245006 standard
2.06702 0.194833 standard
2.09388 0.171132 standard
2.11436 0.359462 standard
2.13675 0.378212 standard
2.15891 0.23693 standard
2.18568 0.171874 standard
2.20582 0.0783047 standard
3.71683 0.0886387 standard
3.74457 0.552109 standard
3.75099 0.591887 standard
3.77082 1.00001 standard
3.79017 0.703967 standard
3.82257 0.472108 standard
3.84049 0.563193 standard
3.84537 0.560021 standard
3.86315 0.42363 standard
1.97034 0.101818 standard
1.98359 0.1379 standard
1.98993 0.118668 standard
2.0064 0.271293 standard
2.01943 0.284553 standard
2.03861 0.22029 standard
2.05483 0.172984 standard
2.10615 0.14867 standard
2.1214 0.330837 standard
2.13829 0.356794 standard
2.1568 0.249123 standard
2.17476 0.190842 standard
2.19005 0.0869371 standard
3.72943 0.0878355 standard
3.75008 0.523827 standard
3.75598 0.580232 standard
3.77088 1.00001 standard
3.78483 0.727524 standard
3.80586 0.094757 standard
3.82775 0.429942 standard
3.84089 0.545762 standard
3.84497 0.544678 standard
3.85806 0.420197 standard
1.97986 0.107323 standard
1.99014 0.14633 standard
2.00861 0.276047 standard
2.01895 0.283388 standard
2.0365 0.207076 standard
2.04736 0.163411 standard
2.11365 0.139484 standard
2.12587 0.310744 standard
2.1394 0.342203 standard
2.15424 0.253975 standard
2.16855 0.199674 standard
2.18078 0.0913771 standard
3.73697 0.0887174 standard
3.75338 0.499814 standard
3.75895 0.571897 standard
3.77063 1.00003 standard
3.78159 0.740097 standard
3.83081 0.418399 standard
3.84123 0.534069 standard
3.8446 0.533498 standard
3.85502 0.414005 standard
1.98604 0.111783 standard
1.99439 0.153824 standard
2.00991 0.28085 standard
2.01855 0.284244 standard
2.03344 0.201908 standard
2.04226 0.158068 standard
2.11878 0.134578 standard
2.12893 0.300697 standard
2.1403 0.331936 standard
2.15261 0.257498 standard
2.1644 0.206979 standard
2.17477 0.0944581 standard
3.742 0.0900201 standard
3.75574 0.484086 standard
3.76108 0.57914 standard
3.76479 0.650328 standard
3.77039 1.00003 standard
3.77946 0.757139 standard
3.83277 0.413891 standard
3.84139 0.526281 standard
3.84435 0.525952 standard
3.85296 0.411518 standard
1.99034 0.113698 standard
1.99738 0.157869 standard
2.01086 0.282999 standard
2.01821 0.284909 standard
2.03111 0.200728 standard
2.03853 0.153661 standard
2.12253 0.130568 standard
2.13118 0.291206 standard
2.14095 0.325383 standard
2.15158 0.259563 standard
2.16165 0.209889 standard
2.17043 0.0965896 standard
3.74559 0.0910148 standard
3.75734 0.463403 standard
3.76478 0.636479 standard
3.77017 1.0 standard
3.7779 0.767273 standard
3.83424 0.408929 standard
3.84162 0.52216 standard
3.84411 0.521554 standard
3.8516 0.406304 standard
1.99212 0.115454 standard
1.99858 0.159751 standard
2.01121 0.28456 standard
2.0181 0.283704 standard
2.0263 0.160574 standard
2.03013 0.200829 standard
2.03708 0.150541 standard
2.124 0.128653 standard
2.13207 0.287804 standard
2.1412 0.319791 standard
2.1512 0.25995 standard
2.16046 0.211752 standard
2.16876 0.0970289 standard
3.74704 0.0916158 standard
3.75801 0.45449 standard
3.76487 0.6282 standard
3.77009 1.00005 standard
3.77731 0.77332 standard
3.83483 0.406619 standard
3.84168 0.517782 standard
3.84405 0.517189 standard
3.85101 0.404195 standard
1.99358 0.116186 standard
1.99963 0.161693 standard
2.00628 0.163195 standard
2.01154 0.287049 standard
2.01791 0.286117 standard
2.02517 0.159515 standard
2.02933 0.200154 standard
2.0358 0.149638 standard
2.12528 0.127312 standard
2.13287 0.283932 standard
2.1415 0.318359 standard
2.15078 0.261199 standard
2.15947 0.21492 standard
2.16728 0.0978438 standard
3.7483 0.0924361 standard
3.75858 0.446986 standard
3.76498 0.630789 standard
3.77001 1.00024 standard
3.77677 0.778875 standard
3.83532 0.406084 standard
3.84176 0.517681 standard
3.84398 0.51755 standard
3.85041 0.40516 standard
1.99613 0.11855 standard
2.00139 0.165759 standard
2.00692 0.168833 standard
2.01207 0.290014 standard
2.01772 0.29201 standard
2.02152 0.184153 standard
2.02797 0.200301 standard
2.03353 0.148257 standard
2.12755 0.126041 standard
2.13422 0.278855 standard
2.14184 0.318036 standard
2.15019 0.264245 standard
2.1579 0.216558 standard
2.16481 0.0994958 standard
3.75045 0.0945302 standard
3.75953 0.433822 standard
3.76491 0.641445 standard
3.76986 1.0 standard
3.77589 0.790251 standard
3.8361 0.404181 standard
3.84194 0.520984 standard
3.84379 0.520899 standard
3.84963 0.403536 standard
1.9971 0.119962 standard
2.0021 0.168292 standard
2.00734 0.172423 standard
2.01229 0.294164 standard
2.0176 0.294265 standard
2.02152 0.185766 standard
2.02731 0.2012 standard
2.03267 0.148075 standard
2.12844 0.126013 standard
2.1348 0.279322 standard
2.14206 0.316017 standard
2.1499 0.26661 standard
2.1572 0.21928 standard
2.16373 0.101262 standard
3.75132 0.0961892 standard
3.75991 0.431044 standard
3.76497 0.650654 standard
3.7698 1.00018 standard
3.77549 0.798571 standard
3.8365 0.408253 standard
3.84187 0.515551 standard
3.84386 0.515468 standard
3.84924 0.407708 standard
1.99808 0.121638 standard
2.00275 0.168709 standard
2.00772 0.175416 standard
2.01246 0.295133 standard
2.01748 0.297016 standard
2.02145 0.184267 standard
2.0268 0.201792 standard
2.03177 0.148178 standard
2.12933 0.125128 standard
2.13531 0.276549 standard
2.14222 0.318423 standard
2.1497 0.265799 standard
2.15662 0.219558 standard
2.16284 0.101117 standard
3.7521 0.0966501 standard
3.76029 0.423859 standard
3.76508 0.65727 standard
3.76972 1.00037 standard
3.77515 0.800866 standard
3.83679 0.405745 standard
3.84198 0.518162 standard
3.84375 0.518096 standard
3.84895 0.405279 standard
1.99964 0.124033 standard
2.00385 0.172072 standard
2.00842 0.181149 standard
2.01284 0.302377 standard
2.01732 0.304807 standard
2.02137 0.191269 standard
2.02589 0.205421 standard
2.03029 0.149683 standard
2.1307 0.12521 standard
2.13621 0.278909 standard
2.14248 0.322153 standard
2.14926 0.269534 standard
2.15552 0.22629 standard
2.16127 0.103598 standard
3.75346 0.099714 standard
3.76096 0.420015 standard
3.76534 0.677588 standard
3.76965 1.0001 standard
3.77456 0.826096 standard
3.83738 0.412267 standard
3.84205 0.52463 standard
3.84369 0.524579 standard
3.84836 0.411918 standard
2.00208 0.128605 standard
2.00555 0.174619 standard
2.00966 0.184516 standard
2.01339 0.310679 standard
2.01698 0.316934 standard
2.02068 0.205414 standard
2.02443 0.208844 standard
2.02804 0.15075 standard
2.13297 0.125725 standard
2.1376 0.281327 standard
2.14296 0.322572 standard
2.14879 0.279556 standard
2.15394 0.230534 standard
2.1588 0.107092 standard
3.75561 0.105381 standard
3.76191 0.407218 standard
3.76581 0.723945 standard
3.7694 1.00025 standard
3.77362 0.853931 standard
3.83816 0.416646 standard
3.84223 0.537896 standard
3.84351 0.537868 standard
3.84758 0.41643 standard
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