Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

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-ornithine

Simulation outputs:

InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01571
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
pKa 1.71
pKa 8.69
pKa 10.76
Note 1 higher field

Sample description:

Compound Type Concentration
L-Ornithine 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 10 11 16 14 15
12 1.813 -13.742 9.378 7.227 5.97 0 0
13 0 1.739 2.286 9.157 6.196 0 0
10 0 0 1.942 -11.976 0 8.702 6.025
11 0 0 0 1.916 0 6.795 8.638
16 0 0 0 0 3.771 0 0
14 0 0 0 0 0 3.042 -12.4
15 0 0 0 0 0 0 3.042

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
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PPM Amplitude Peak Type
0.0411385 standard
0.0550587 standard
0.0605944 standard
0.0697225 standard
0.079566 standard
0.146428 standard
0.171504 standard
0.163665 standard
0.161076 standard
0.182967 standard
0.147465 standard
0.193028 standard
0.168456 standard
0.149623 standard
0.164015 standard
0.207668 standard
0.177595 standard
0.06072 standard
0.109893 standard
0.103047 standard
0.0586843 standard
0.0988073 standard
0.288909 standard
0.438313 standard
0.355165 standard
0.129685 standard
0.0941865 standard
0.023769 standard
0.0183159 standard
0.0102797 standard
0.577981 standard
1.00023 standard
0.553278 standard
0.290531 standard
0.553054 standard
0.292233 standard
0.540535 standard
0.801402 standard
1.0 standard
0.0890571 standard
0.0761521 standard
0.0430921 standard
0.0248901 standard
0.267681 standard
0.288241 standard
0.311003 standard
0.457271 standard
0.30108 standard
0.154392 standard
0.136206 standard
0.291234 standard
0.127165 standard
0.100099 standard
0.570719 standard
1.0 standard
0.963322 standard
0.302318 standard
0.0801784 standard
0.0494811 standard
0.00858113 standard
0.350946 standard
0.308755 standard
0.555 standard
0.223102 standard
0.170025 standard
0.362841 standard
0.179001 standard
0.0171241 standard
0.12379 standard
0.324601 standard
0.605805 standard
1.0 standard
0.771159 standard
0.533251 standard
0.336242 standard
0.28067 standard
0.19182 standard
0.0858221 standard
0.0584202 standard
0.0151661 standard
0.413771 standard
0.608104 standard
0.288802 standard
0.186501 standard
0.404247 standard
0.224735 standard
0.0193291 standard
0.0932214 standard
0.146456 standard
0.234298 standard
0.371293 standard
0.398264 standard
1.0 standard
0.753194 standard
0.599237 standard
0.386697 standard
0.307708 standard
0.221823 standard
0.0979407 standard
0.0713111 standard
0.0117401 standard
0.501607 standard
0.696116 standard
0.355256 standard
0.216633 standard
0.478679 standard
0.270972 standard
0.023965 standard
0.119165 standard
0.168641 standard
0.288731 standard
0.442813 standard
1.0 standard
0.854324 standard
0.657207 standard
0.452782 standard
0.302076 standard
0.263366 standard
0.112139 standard
0.0858962 standard
0.603717 standard
0.795136 standard
0.427276 standard
0.255129 standard
0.557001 standard
0.32629 standard
0.024192 standard
0.053168 standard
0.170245 standard
0.434204 standard
0.577408 standard
0.361675 standard
0.433228 standard
0.294856 standard
0.331789 standard
0.492235 standard
0.50439 standard
0.371923 standard
0.122522 standard
0.016877 standard
0.7154 standard
1.0 standard
0.554863 standard
0.314718 standard
0.63807 standard
0.35916 standard
0.0339209 standard
0.0520676 standard
0.0585776 standard
0.06007 standard
0.154971 standard
0.219831 standard
0.298894 standard
0.328243 standard
0.268961 standard
0.200972 standard
0.140098 standard
0.0824741 standard
0.152135 standard
0.167162 standard
0.363763 standard
0.275527 standard
0.462781 standard
0.34711 standard
0.114717 standard
0.113711 standard
0.10336 standard
0.0169561 standard
0.00795704 standard
0.625733 standard
1.00007 standard
0.563722 standard
0.305487 standard
0.581992 standard
0.313037 standard
0.0411345 standard
0.0550627 standard
0.0606133 standard
0.0697403 standard
0.079739 standard
0.146584 standard
0.171509 standard
0.163696 standard
0.161114 standard
0.183006 standard
0.147473 standard
0.19286 standard
0.168098 standard
0.149285 standard
0.164039 standard
0.207716 standard
0.177618 standard
0.0606937 standard
0.109831 standard
0.103075 standard
0.0587213 standard
0.0985517 standard
0.289471 standard
0.439016 standard
0.355552 standard
0.129709 standard
0.0941915 standard
0.0237258 standard
0.018318 standard
0.010267 standard
0.577907 standard
1.00023 standard
0.553275 standard
0.290552 standard
0.553045 standard
0.292239 standard
0.0456134 standard
0.0560963 standard
0.0624267 standard
0.0826606 standard
0.0846633 standard
0.096032 standard
0.138563 standard
0.154683 standard
0.13998 standard
0.154047 standard
0.147784 standard
0.149273 standard
0.124208 standard
0.119466 standard
0.0885391 standard
0.150014 standard
0.130317 standard
0.15452 standard
0.182687 standard
0.166338 standard
0.065314 standard
0.102707 standard
0.0732312 standard
0.0271169 standard
0.0613673 standard
0.0858555 standard
0.083702 standard
0.290237 standard
0.153917 standard
0.442969 standard
0.231406 standard
0.308041 standard
0.178444 standard
0.127457 standard
0.0881915 standard
0.0285467 standard
0.0196218 standard
0.0123089 standard
0.541685 standard
1.00004 standard
0.539968 standard
0.277229 standard
0.527502 standard
0.277406 standard
0.0502739 standard
0.0587693 standard
0.0661364 standard
0.0996672 standard
0.0950098 standard
0.133466 standard
0.145339 standard
0.129704 standard
0.163181 standard
0.133974 standard
0.115582 standard
0.108698 standard
0.0121683 standard
0.0810282 standard
0.141289 standard
0.121681 standard
0.152176 standard
0.169255 standard
0.162248 standard
0.0699172 standard
0.0998974 standard
0.0700808 standard
0.0258156 standard
0.0647141 standard
0.0792329 standard
0.0872056 standard
0.217387 standard
0.149163 standard
0.313282 standard
0.224632 standard
0.270555 standard
0.176482 standard
0.189256 standard
0.0928314 standard
0.088469 standard
0.034558 standard
0.0213769 standard
0.0147958 standard
0.532906 standard
1.00046 standard
0.532042 standard
0.272605 standard
0.51862 standard
0.272441 standard
0.0539434 standard
0.0614137 standard
0.0687918 standard
0.111874 standard
0.0954875 standard
0.130668 standard
0.140928 standard
0.124302 standard
0.175064 standard
0.125774 standard
0.11018 standard
0.103307 standard
0.0765962 standard
0.135203 standard
0.116705 standard
0.150218 standard
0.162898 standard
0.159804 standard
0.0735529 standard
0.100017 standard
0.0688379 standard
0.0259345 standard
0.0683966 standard
0.0754192 standard
0.0909202 standard
0.195824 standard
0.137991 standard
0.312111 standard
0.18487 standard
0.316172 standard
0.139592 standard
0.176059 standard
0.204841 standard
0.0901754 standard
0.0900257 standard
0.0395618 standard
0.0231554 standard
0.0175623 standard
0.528928 standard
1.00026 standard
0.52819 standard
0.270454 standard
0.515813 standard
0.27073 standard
0.0557398 standard
0.0626337 standard
0.0710378 standard
0.116782 standard
0.0960698 standard
0.131326 standard
0.139596 standard
0.123982 standard
0.178735 standard
0.123337 standard
0.108888 standard
0.10176 standard
0.0759969 standard
0.133647 standard
0.115788 standard
0.150772 standard
0.159298 standard
0.159813 standard
0.0752969 standard
0.100214 standard
0.0686904 standard
0.0262456 standard
0.0705623 standard
0.0744265 standard
0.0930373 standard
0.190463 standard
0.292506 standard
0.189126 standard
0.325908 standard
0.135685 standard
0.202086 standard
0.18179 standard
0.0908253 standard
0.0909461 standard
0.042247 standard
0.0240079 standard
0.0186162 standard
0.529602 standard
1.00037 standard
0.52907 standard
0.270818 standard
0.516458 standard
0.271028 standard
0.0573812 standard
0.0641879 standard
0.0722735 standard
0.120726 standard
0.09668 standard
0.131805 standard
0.139642 standard
0.123249 standard
0.182739 standard
0.122083 standard
0.107631 standard
0.100929 standard
0.0757518 standard
0.132506 standard
0.114482 standard
0.150236 standard
0.158724 standard
0.160022 standard
0.0768674 standard
0.100785 standard
0.0687253 standard
0.0265749 standard
0.0724292 standard
0.0733693 standard
0.095735 standard
0.186163 standard
0.093853 standard
0.278026 standard
0.284786 standard
0.206258 standard
0.176464 standard
0.0914375 standard
0.0916943 standard
0.070986 standard
0.0443394 standard
0.0249388 standard
0.019789 standard
0.53106 standard
1.0004 standard
0.530443 standard
0.271676 standard
0.518516 standard
0.271819 standard
0.0600134 standard
0.0661593 standard
0.0744821 standard
0.125892 standard
0.097908 standard
0.129513 standard
0.128858 standard
0.140402 standard
0.12125 standard
0.183118 standard
0.118523 standard
0.104813 standard
0.098477 standard
0.0747668 standard
0.130403 standard
0.112412 standard
0.150445 standard
0.155733 standard
0.159096 standard
0.0788694 standard
0.100763 standard
0.0684165 standard
0.0271326 standard
0.0755896 standard
0.0718995 standard
0.0984958 standard
0.176897 standard
0.0924019 standard
0.243959 standard
0.116355 standard
0.251212 standard
0.187028 standard
0.135012 standard
0.158131 standard
0.171121 standard
0.173177 standard
0.0922191 standard
0.0930784 standard
0.0742387 standard
0.0483231 standard
0.0263693 standard
0.0216547 standard
0.530133 standard
1.00008 standard
0.529923 standard
0.271559 standard
0.515864 standard
0.271124 standard
0.0609834 standard
0.0669048 standard
0.0758605 standard
0.128762 standard
0.0979036 standard
0.131297 standard
0.13221 standard
0.140561 standard
0.120688 standard
0.182911 standard
0.116922 standard
0.104611 standard
0.0983623 standard
0.0744939 standard
0.128597 standard
0.110985 standard
0.150288 standard
0.153649 standard
0.159302 standard
0.0797557 standard
0.10155 standard
0.0684268 standard
0.0274588 standard
0.076245 standard
0.0708982 standard
0.101298 standard
0.175371 standard
0.0927404 standard
0.227563 standard
0.192691 standard
0.172385 standard
0.180466 standard
0.145998 standard
0.132206 standard
0.169169 standard
0.173785 standard
0.0925516 standard
0.0932694 standard
0.076229 standard
0.0501012 standard
0.0270644 standard
0.02243 standard
0.530521 standard
1.00019 standard
0.530992 standard
0.271539 standard
0.515346 standard
0.271528 standard
0.0620101 standard
0.0679935 standard
0.0772938 standard
0.130724 standard
0.0992451 standard
0.128878 standard
0.132518 standard
0.141032 standard
0.121098 standard
0.18304 standard
0.116637 standard
0.103618 standard
0.0973918 standard
0.0744168 standard
0.127516 standard
0.111297 standard
0.152835 standard
0.153738 standard
0.159529 standard
0.0808343 standard
0.101121 standard
0.068575 standard
0.0278047 standard
0.0780995 standard
0.0708825 standard
0.102333 standard
0.174349 standard
0.093645 standard
0.215673 standard
0.111554 standard
0.185548 standard
0.15056 standard
0.182829 standard
0.164666 standard
0.12461 standard
0.16698 standard
0.173751 standard
0.0986833 standard
0.0933088 standard
0.0939216 standard
0.0780165 standard
0.0519907 standard
0.02781 standard
0.0233464 standard
0.532909 standard
1.0002 standard
0.532685 standard
0.27194 standard
0.517203 standard
0.272359 standard
0.0635995 standard
0.0693993 standard
0.0785754 standard
0.132672 standard
0.0992611 standard
0.130862 standard
0.13566 standard
0.142619 standard
0.119377 standard
0.179826 standard
0.113752 standard
0.102339 standard
0.0958792 standard
0.0737615 standard
0.127999 standard
0.109889 standard
0.151338 standard
0.152584 standard
0.160094 standard
0.082505 standard
0.101584 standard
0.101607 standard
0.0683695 standard
0.0281965 standard
0.0796185 standard
0.0694023 standard
0.103963 standard
0.170365 standard
0.0958339 standard
0.202108 standard
0.0643043 standard
0.197638 standard
0.144204 standard
0.202306 standard
0.126697 standard
0.119783 standard
0.165441 standard
0.171886 standard
0.101951 standard
0.0934617 standard
0.0949719 standard
0.0816427 standard
0.0551073 standard
0.0290128 standard
0.0249986 standard
0.531827 standard
1.00009 standard
0.531982 standard
0.27175 standard
0.517748 standard
0.27213 standard
0.0670325 standard
0.0723018 standard
0.081765 standard
0.135591 standard
0.101208 standard
0.128414 standard
0.14562 standard
0.117633 standard
0.176074 standard
0.112571 standard
0.10121 standard
0.0949518 standard
0.073398 standard
0.125705 standard
0.107504 standard
0.154466 standard
0.147823 standard
0.157209 standard
0.0851521 standard
0.105079 standard
0.0686438 standard
0.0292508 standard
0.0835921 standard
0.0681322 standard
0.109455 standard
0.165525 standard
0.10033 standard
0.192258 standard
0.147578 standard
0.0776004 standard
0.0795315 standard
0.0773288 standard
0.128556 standard
0.163033 standard
0.117083 standard
0.11647 standard
0.166676 standard
0.172452 standard
0.107097 standard
0.0947714 standard
0.0959838 standard
0.0881593 standard
0.0605865 standard
0.0308716 standard
0.0270678 standard
0.531611 standard
1.00007 standard
0.531767 standard
0.271728 standard
0.521295 standard
0.272603 standard
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