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 entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Ureidosuccinic-acid

Simulation outputs:

InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.03148
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m1/s1
Note 1 15 broad thus high RMSD

Sample description:

Compound Type Concentration
Ureidosuccinic 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

13 14 15
13 2.44 -15.387 9.86
14 0 2.658 3.748
15 0 0 4.216

Spectra

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

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PPM Amplitude Peak Type
2.4132 0.700878 standard
2.43296 0.73383 standard
2.44403 0.947054 standard
2.46368 0.923824 standard
2.63961 0.990503 standard
2.64701 1.00019 standard
2.67045 0.761858 standard
2.67785 0.750675 standard
4.20219 0.882929 standard
4.20961 0.906534 standard
4.2218 0.906527 standard
4.22922 0.882929 standard
2.02017 0.0512121 standard
2.23838 0.0478781 standard
2.40391 0.456519 standard
2.51544 0.527725 standard
2.62753 1.0 standard
2.89718 0.0757422 standard
3.02027 0.0277971 standard
3.77716 0.0163241 standard
4.05661 0.333188 standard
4.18168 0.30857 standard
4.2693 0.281887 standard
4.39457 0.231403 standard
2.17381 0.10642 standard
2.32358 0.100926 standard
2.42982 0.586971 standard
2.5764 1.0 standard
2.62614 0.830294 standard
2.80581 0.132821 standard
2.88279 0.0758584 standard
4.10723 0.433478 standard
4.18463 0.416225 standard
4.25548 0.387334 standard
4.33293 0.339689 standard
2.24743 0.141228 standard
2.36269 0.140495 standard
2.43953 0.570091 standard
2.55941 1.0 standard
2.62498 0.722067 standard
2.76247 0.167115 standard
2.81709 0.118712 standard
4.13347 0.432299 standard
4.18827 0.423673 standard
4.24803 0.397821 standard
4.30275 0.3601 standard
2.27122 0.208597 standard
2.37476 0.211545 standard
2.44209 0.748529 standard
2.54587 1.00001 standard
2.57718 0.926516 standard
2.62537 0.924774 standard
2.74862 0.243317 standard
2.79604 0.184956 standard
4.14239 0.575708 standard
4.18993 0.567943 standard
4.24529 0.535131 standard
4.29286 0.489282 standard
2.28996 0.250554 standard
2.38389 0.258037 standard
2.44376 0.81378 standard
2.53755 1.00001 standard
2.58395 0.929382 standard
2.62601 0.987601 standard
2.73784 0.289232 standard
2.77973 0.231274 standard
4.14951 0.634504 standard
4.19151 0.629222 standard
4.24294 0.59484 standard
4.28495 0.548084 standard
2.36997 0.463045 standard
2.41855 0.501172 standard
2.4468 0.90141 standard
2.49531 0.955239 standard
2.61609 0.970608 standard
2.63533 1.00004 standard
2.69302 0.517441 standard
2.71227 0.484251 standard
4.18225 0.768969 standard
4.20143 0.785289 standard
4.23067 0.746531 standard
4.24996 0.728542 standard
2.39456 0.588053 standard
2.42714 0.611761 standard
2.44581 0.93579 standard
2.47845 0.926807 standard
2.62874 0.983498 standard
2.64122 1.0 standard
2.68 0.638648 standard
2.69249 0.619651 standard
4.19331 0.816294 standard
4.20582 0.83873 standard
4.2259 0.838702 standard
4.2384 0.816291 standard
2.40636 0.655481 standard
2.43089 0.685524 standard
2.44472 0.942546 standard
2.46933 0.924205 standard
2.63546 0.98808 standard
2.64472 1.00004 standard
2.67393 0.712584 standard
2.68319 0.698771 standard
4.19884 0.855062 standard
4.20822 0.878239 standard
4.2234 0.879499 standard
4.23268 0.856529 standard
2.4132 0.700925 standard
2.43296 0.733857 standard
2.44403 0.947027 standard
2.46368 0.923808 standard
2.63961 0.990476 standard
2.64701 1.00019 standard
2.67035 0.760483 standard
2.67786 0.749173 standard
4.20219 0.882906 standard
4.20961 0.906497 standard
4.2218 0.906491 standard
4.22922 0.882906 standard
2.41776 0.732925 standard
2.43425 0.767753 standard
2.44344 0.949495 standard
2.45981 0.922993 standard
2.64247 0.992064 standard
2.64861 1.00044 standard
2.66816 0.797116 standard
2.67429 0.787481 standard
4.20446 0.901683 standard
4.21061 0.925546 standard
4.22081 0.925542 standard
4.22695 0.901683 standard
2.42104 0.757448 standard
2.43503 0.792928 standard
2.44294 0.951212 standard
2.45703 0.922762 standard
2.64455 0.993006 standard
2.64981 1.00063 standard
2.66656 0.823378 standard
2.67182 0.814671 standard
4.20604 0.915375 standard
4.21131 0.939268 standard
4.22011 0.939265 standard
4.22538 0.915374 standard
2.42223 0.766139 standard
2.43543 0.802717 standard
2.44274 0.951224 standard
2.45594 0.921446 standard
2.64544 0.993375 standard
2.65031 1.00065 standard
2.66597 0.834099 standard
2.67083 0.825808 standard
4.20663 0.918081 standard
4.21161 0.942375 standard
4.21981 0.944999 standard
4.22468 0.92108 standard
2.42342 0.777707 standard
2.43573 0.814004 standard
2.44264 0.954665 standard
2.45495 0.924679 standard
2.64613 0.993301 standard
2.65081 1.00057 standard
2.66537 0.846295 standard
2.66994 0.838162 standard
4.20723 0.928745 standard
4.21181 0.95279 standard
4.21951 0.949986 standard
4.22419 0.925527 standard
2.4252 0.790581 standard
2.43622 0.827619 standard
2.44235 0.953687 standard
2.45326 0.922455 standard
2.64741 0.993803 standard
2.6515 1.00063 standard
2.66447 0.859706 standard
2.66856 0.852013 standard
4.20821 0.934278 standard
4.21231 0.958998 standard
4.21911 0.958997 standard
4.22321 0.934278 standard
2.42599 0.797659 standard
2.43642 0.83585 standard
2.44215 0.95556 standard
2.45257 0.922921 standard
2.64791 0.993877 standard
2.6518 1.00061 standard
2.66407 0.86657 standard
2.66797 0.859006 standard
4.20861 0.941608 standard
4.21241 0.965638 standard
4.21891 0.96215 standard
4.22281 0.937614 standard
2.42669 0.803628 standard
2.43652 0.840687 standard
2.44205 0.955032 standard
2.45188 0.923092 standard
2.6484 0.994003 standard
2.6521 1.00061 standard
2.66377 0.872796 standard
2.66747 0.865399 standard
4.2089 0.941029 standard
4.21261 0.966174 standard
4.21871 0.966173 standard
4.22242 0.941029 standard
2.42788 0.815259 standard
2.43681 0.852512 standard
2.44185 0.957341 standard
2.45078 0.924762 standard
2.64919 0.994038 standard
2.6526 1.00057 standard
2.66317 0.88366 standard
2.66659 0.876396 standard
4.20949 0.946232 standard
4.21291 0.971317 standard
4.21851 0.975272 standard
4.22182 0.950775 standard
2.42976 0.828538 standard
2.43731 0.866296 standard
2.44156 0.955558 standard
2.4491 0.921805 standard
2.65048 0.994461 standard
2.6533 1.00064 standard
2.66228 0.900725 standard
2.6651 0.893936 standard
4.21048 0.955493 standard
4.21331 0.980824 standard
4.21801 0.980824 standard
4.22084 0.955493 standard
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