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)

N-alpha-acetyl-DL-ornithine

Simulation outputs:

InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00678
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Note 1 higher field
Note 2 perfect HSQC
Note 3

Sample description:

Compound Type Concentration
N-Acetylornithine 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 22 18 19 16 17 20 21
13 2.028 -14.9 -14.9 0 0 0 0 0 0 0
14 0 2.028 -14.9 0 0 0 0 0 0 0
15 0 0 2.028 0 0 0 0 0 0 0
22 0 0 0 4.163 8.4 4.896 0 0 0 0
18 0 0 0 0 1.721 -11.214 7.211 4.028 0 0
19 0 0 0 0 0 1.853 6.566 7.211 0 0
16 0 0 0 0 0 0 1.696 -15.623 8.951 9.146
17 0 0 0 0 0 0 0 1.712 2.365 9.171
20 0 0 0 0 0 0 0 0 3.007 -12.41
21 0 0 0 0 0 0 0 0 0 3.009

Spectra

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

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PPM Amplitude Peak Type
0.00230404 standard
0.00451804 standard
0.0166936 standard
0.057051 standard
0.0560121 standard
0.132381 standard
0.133829 standard
0.17567 standard
0.111282 standard
0.0769253 standard
0.0182595 standard
0.0144047 standard
0.042139 standard
0.0597994 standard
0.0438408 standard
0.0405602 standard
0.0279672 standard
0.013868 standard
1.0 standard
0.11151 standard
0.17798 standard
0.111914 standard
0.004303 standard
0.0673601 standard
0.0623974 standard
0.0856817 standard
0.048796 standard
0.297282 standard
0.270543 standard
0.315338 standard
1.0 standard
0.0128361 standard
0.10155 standard
0.157468 standard
0.0745511 standard
0.0502791 standard
0.0853201 standard
0.0421311 standard
0.266262 standard
0.259651 standard
0.263018 standard
0.077817 standard
1.0 standard
0.0995161 standard
0.16447 standard
0.0828851 standard
0.0508691 standard
0.081263 standard
0.0445181 standard
0.23334 standard
0.244987 standard
1.0 standard
0.101021 standard
0.172904 standard
0.0908771 standard
0.0533731 standard
0.0786812 standard
0.0449082 standard
0.0119991 standard
0.218503 standard
0.241304 standard
1.0 standard
0.101909 standard
0.176457 standard
0.0945095 standard
0.053624 standard
0.078555 standard
0.044817 standard
0.0123651 standard
0.210365 standard
0.22067 standard
0.085027 standard
0.0318081 standard
1.0 standard
0.103681 standard
0.178519 standard
0.097551 standard
0.054407 standard
0.0789022 standard
0.0702541 standard
0.044698 standard
0.00196313 standard
0.00337713 standard
0.0143861 standard
0.0670504 standard
0.142482 standard
0.169807 standard
0.124325 standard
0.102675 standard
0.0462881 standard
0.0516551 standard
0.0597285 standard
0.048715 standard
0.03515 standard
0.023605 standard
0.012119 standard
0.0120541 standard
0.00793112 standard
1.0 standard
0.112693 standard
0.180932 standard
0.104516 standard
0.0598157 standard
0.071422 standard
0.0769131 standard
0.0496565 standard
0.00210212 standard
0.00371812 standard
0.015459 standard
0.0608002 standard
0.138684 standard
0.174378 standard
0.106529 standard
0.0695168 standard
0.0205182 standard
0.0195461 standard
0.0412091 standard
0.057512 standard
0.0527841 standard
0.040125 standard
0.0256766 standard
0.0126473 standard
1.0 standard
0.114208 standard
0.179746 standard
0.109035 standard
0.0642671 standard
0.0666371 standard
0.0815269 standard
0.0498701 standard
0.00230504 standard
0.004519 standard
0.0166896 standard
0.0571387 standard
0.0559571 standard
0.132431 standard
0.133992 standard
0.175679 standard
0.111335 standard
0.077002 standard
0.0182696 standard
0.0144107 standard
0.042146 standard
0.0598145 standard
0.043851 standard
0.0405592 standard
0.0279947 standard
0.0138724 standard
1.0 standard
0.111525 standard
0.178015 standard
0.111944 standard
0.00429813 standard
0.0671641 standard
0.0624047 standard
0.0856917 standard
0.048816 standard
0.00252612 standard
0.00544023 standard
0.0178344 standard
0.0550016 standard
0.051812 standard
0.130232 standard
0.16705 standard
0.110762 standard
0.0746762 standard
0.0432901 standard
0.0292748 standard
0.0182812 standard
0.013094 standard
0.044448 standard
0.063496 standard
0.0442683 standard
0.0416319 standard
0.03038 standard
0.0148082 standard
1.0 standard
0.111874 standard
0.175802 standard
0.113456 standard
0.0044535 standard
0.0695028 standard
0.0606836 standard
0.0905954 standard
0.0494482 standard
0.00284708 standard
0.00618016 standard
0.01918 standard
0.0567522 standard
0.116779 standard
0.120624 standard
0.150509 standard
0.0668228 standard
0.0415683 standard
0.0280861 standard
0.0179215 standard
0.0123972 standard
0.04302 standard
0.0607582 standard
0.04129 standard
0.0440491 standard
0.0339261 standard
0.0148041 standard
1.0 standard
0.11326 standard
0.175187 standard
0.112095 standard
0.00451175 standard
0.0705372 standard
0.0596883 standard
0.0915568 standard
0.0505369 standard
0.00311612 standard
0.00692601 standard
0.0199647 standard
0.05756 standard
0.111411 standard
0.12226 standard
0.133982 standard
0.114072 standard
0.0627584 standard
0.0392602 standard
0.027363 standard
0.017476 standard
0.0100491 standard
0.0408286 standard
0.058629 standard
0.0402693 standard
0.0452051 standard
0.0363492 standard
0.0156379 standard
1.0 standard
0.114935 standard
0.176447 standard
0.112107 standard
0.00470635 standard
0.0714446 standard
0.0594555 standard
0.0919484 standard
0.0514555 standard
0.0032421 standard
0.00724704 standard
0.0204297 standard
0.0555767 standard
0.106918 standard
0.120359 standard
0.124471 standard
0.1244 standard
0.112494 standard
0.0612921 standard
0.0390521 standard
0.0274797 standard
0.0173221 standard
0.00821162 standard
0.0406683 standard
0.0589564 standard
0.0402866 standard
0.0449235 standard
0.0368868 standard
0.0161694 standard
1.0 standard
0.115416 standard
0.176768 standard
0.112294 standard
0.00480001 standard
0.0711503 standard
0.0602084 standard
0.0899247 standard
0.0519108 standard
0.00336157 standard
0.00759416 standard
0.0208196 standard
0.0529694 standard
0.102586 standard
0.131377 standard
0.112271 standard
0.116674 standard
0.110171 standard
0.0610047 standard
0.0391777 standard
0.0278212 standard
0.0173001 standard
0.00725957 standard
0.0420146 standard
0.0592515 standard
0.0414185 standard
0.044419 standard
0.0373341 standard
0.016397 standard
1.0 standard
0.116606 standard
0.177649 standard
0.112854 standard
0.00491462 standard
0.0711724 standard
0.0615876 standard
0.0887661 standard
0.0529312 standard
0.00361834 standard
0.00824844 standard
0.0217076 standard
0.0485014 standard
0.0930332 standard
0.130638 standard
0.102158 standard
0.101182 standard
0.0626507 standard
0.0393628 standard
0.027557 standard
0.017322 standard
0.00652156 standard
0.0176303 standard
0.0431188 standard
0.0612001 standard
0.0429956 standard
0.0443999 standard
0.0368998 standard
0.0166644 standard
1.0 standard
0.117556 standard
0.169065 standard
0.110106 standard
0.00506236 standard
0.0701498 standard
0.0640044 standard
0.0872817 standard
0.0552064 standard
0.00373608 standard
0.00852127 standard
0.0221779 standard
0.0476131 standard
0.0886462 standard
0.131623 standard
0.0983388 standard
0.0989802 standard
0.0541077 standard
0.0624544 standard
0.0387121 standard
0.0271104 standard
0.017466 standard
0.0168891 standard
0.0421588 standard
0.0609387 standard
0.0435173 standard
0.0447418 standard
0.0370325 standard
0.0166613 standard
1.0 standard
0.119154 standard
0.164403 standard
0.109916 standard
0.0051084 standard
0.0698903 standard
0.0655821 standard
0.0862634 standard
0.056901 standard
0.00384904 standard
0.0088536 standard
0.022552 standard
0.046509 standard
0.0341617 standard
0.0882288 standard
0.130048 standard
0.0970533 standard
0.0985339 standard
0.086858 standard
0.0536024 standard
0.0611678 standard
0.0383913 standard
0.026718 standard
0.0173449 standard
0.00592875 standard
0.0162716 standard
0.0418402 standard
0.059599 standard
0.0436271 standard
0.0445484 standard
0.0371137 standard
0.0164924 standard
1.0 standard
0.120691 standard
0.15974 standard
0.108302 standard
0.00524084 standard
0.0698706 standard
0.0671125 standard
0.0858102 standard
0.0580564 standard
0.0040798 standard
0.00914035 standard
0.0236037 standard
0.0461941 standard
0.0805966 standard
0.0562613 standard
0.113821 standard
0.0994893 standard
0.081754 standard
0.0835965 standard
0.083026 standard
0.0524262 standard
0.059345 standard
0.0389758 standard
0.0265044 standard
0.0175457 standard
0.00172312 standard
0.0048095 standard
0.0166037 standard
0.0415621 standard
0.0589105 standard
0.0454901 standard
0.0378997 standard
0.0170455 standard
1.0 standard
0.124838 standard
0.154855 standard
0.14702 standard
0.10629 standard
0.00537669 standard
0.0702647 standard
0.0693749 standard
0.0842092 standard
0.0606643 standard
0.00449703 standard
0.0102805 standard
0.0259057 standard
0.0462844 standard
0.0762764 standard
0.080733 standard
0.0775828 standard
0.099339 standard
0.0696521 standard
0.0761702 standard
0.0559824 standard
0.05908 standard
0.0376636 standard
0.0255226 standard
0.0172973 standard
0.00102704 standard
0.0180245 standard
0.0421735 standard
0.0591996 standard
0.0484712 standard
0.038606 standard
0.0178332 standard
1.0 standard
0.12959 standard
0.144784 standard
0.150719 standard
0.10544 standard
0.00579547 standard
0.0699267 standard
0.0728127 standard
0.0802534 standard
0.064034 standard
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