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)

L-Arginine

Simulation outputs:

InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 Parameter Value
Field strength 600.13(MHz)
RMSD of the fit 0.01629
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
Note 1 Processed by Lillie Talon

Sample description:

Compound Type Concentration
L-Arginine 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 16 17 18 19
13 1.719 -11.065 7.382 10.519 6.697 6.773 0
14 0 1.647 7.747 5.316 7.243 7.298 0
15 0 0 1.906 -9.504 0 0 5.869
16 0 0 0 1.92 0 0 6.045
17 0 0 0 0 3.234 -0.293 0
18 0 0 0 0 0 3.234 0
19 0 0 0 0 0 0 3.763

Spectra

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

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PPM Amplitude Peak Type
0.0271176 standard
0.086196 standard
0.0711641 standard
0.120418 standard
0.120076 standard
0.163395 standard
0.127471 standard
0.193777 standard
0.191728 standard
0.154088 standard
0.055182 standard
0.0470765 standard
0.107707 standard
0.0773358 standard
0.1309 standard
0.168208 standard
0.104261 standard
0.17927 standard
0.0969397 standard
0.0823143 standard
0.0861141 standard
0.0348973 standard
0.027407 standard
0.167561 standard
0.202384 standard
0.373841 standard
0.377586 standard
0.431905 standard
0.359424 standard
0.280665 standard
0.135803 standard
0.0546948 standard
0.0222968 standard
0.548116 standard
1.00058 standard
0.547449 standard
0.27891 standard
0.537972 standard
0.278719 standard
0.0214481 standard
0.0474491 standard
0.0524351 standard
0.139501 standard
1.0 standard
0.646143 standard
0.0970772 standard
0.0402191 standard
0.00862112 standard
0.0129901 standard
0.0158511 standard
0.0229341 standard
0.305383 standard
0.630969 standard
0.265915 standard
0.0547211 standard
0.195159 standard
0.309185 standard
0.134611 standard
0.042265 standard
0.071652 standard
0.109984 standard
0.218708 standard
0.213295 standard
0.488921 standard
0.764987 standard
1.0 standard
0.407325 standard
0.14422 standard
0.134981 standard
0.0706941 standard
0.00944312 standard
0.016852 standard
0.49111 standard
0.971804 standard
0.4608 standard
0.0210881 standard
0.308356 standard
0.471971 standard
0.223032 standard
0.049551 standard
0.073196 standard
0.138016 standard
0.232059 standard
0.226974 standard
0.429552 standard
0.544968 standard
0.723178 standard
0.75382 standard
0.419283 standard
0.139228 standard
0.0834614 standard
0.0112851 standard
0.495461 standard
1.00001 standard
0.510599 standard
0.321414 standard
0.490269 standard
0.236448 standard
0.00645313 standard
0.051149 standard
0.075413 standard
0.14739 standard
0.22342 standard
0.237163 standard
0.373507 standard
0.265356 standard
0.470986 standard
0.644857 standard
0.667414 standard
0.422331 standard
0.135925 standard
0.0886132 standard
0.00976913 standard
0.500718 standard
1.0 standard
0.517697 standard
0.316993 standard
0.494242 standard
0.237068 standard
0.00681213 standard
0.0531051 standard
0.0791982 standard
0.157558 standard
0.220402 standard
0.245189 standard
0.346926 standard
0.352739 standard
0.274749 standard
0.394652 standard
0.538758 standard
0.402442 standard
0.662764 standard
0.43539 standard
0.13626 standard
0.0950771 standard
0.00831812 standard
0.510331 standard
1.00001 standard
0.527808 standard
0.313709 standard
0.504691 standard
0.244115 standard
0.0125712 standard
0.049703 standard
0.0595012 standard
0.101159 standard
0.222099 standard
0.128511 standard
0.402137 standard
0.371248 standard
0.253716 standard
0.0915498 standard
0.104278 standard
0.0880891 standard
0.0581258 standard
0.369338 standard
0.601865 standard
0.477944 standard
0.143869 standard
0.12754 standard
0.00898325 standard
0.559511 standard
1.0 standard
0.534663 standard
0.283371 standard
0.541458 standard
0.279021 standard
0.0187181 standard
0.0656819 standard
0.0649581 standard
0.114518 standard
0.195324 standard
0.126563 standard
0.29844 standard
0.286836 standard
0.17528 standard
0.232868 standard
0.113153 standard
0.188166 standard
0.0894051 standard
0.089512 standard
0.08613 standard
0.0367209 standard
0.0181614 standard
0.342975 standard
0.599577 standard
0.229855 standard
0.458606 standard
0.27741 standard
0.155141 standard
0.138811 standard
0.0117411 standard
0.554907 standard
1.00012 standard
0.544449 standard
0.281514 standard
0.543836 standard
0.281154 standard
0.0225729 standard
0.0753476 standard
0.067228 standard
0.118241 standard
0.177782 standard
0.122077 standard
0.250809 standard
0.0951234 standard
0.195863 standard
0.132398 standard
0.135621 standard
0.14597 standard
0.167093 standard
0.107323 standard
0.179938 standard
0.0918797 standard
0.0846344 standard
0.085045 standard
0.0351787 standard
0.0205871 standard
0.263047 standard
0.588912 standard
0.451408 standard
0.278498 standard
0.164484 standard
0.138675 standard
0.0431298 standard
0.0150838 standard
0.549714 standard
1.0 standard
0.544969 standard
0.280049 standard
0.541193 standard
0.280051 standard
0.0252873 standard
0.0819655 standard
0.0695373 standard
0.119357 standard
0.118455 standard
0.169626 standard
0.124772 standard
0.217027 standard
0.168564 standard
0.0621313 standard
0.0676726 standard
0.114193 standard
0.0798193 standard
0.13598 standard
0.166262 standard
0.105729 standard
0.179044 standard
0.0948811 standard
0.08308 standard
0.0855087 standard
0.0349967 standard
0.0239879 standard
0.191968 standard
0.205198 standard
0.512022 standard
0.423893 standard
0.277586 standard
0.167814 standard
0.137306 standard
0.0491523 standard
0.0187504 standard
0.550345 standard
1.00019 standard
0.545425 standard
0.280189 standard
0.541002 standard
0.280102 standard
0.0271164 standard
0.0861939 standard
0.0711762 standard
0.120427 standard
0.120085 standard
0.163411 standard
0.127484 standard
0.193804 standard
0.191756 standard
0.154095 standard
0.05515 standard
0.0471187 standard
0.10772 standard
0.0773488 standard
0.130917 standard
0.168225 standard
0.104257 standard
0.178893 standard
0.0969965 standard
0.0823314 standard
0.0861191 standard
0.0348982 standard
0.02741 standard
0.167368 standard
0.202321 standard
0.373859 standard
0.377627 standard
0.431947 standard
0.359479 standard
0.280679 standard
0.136034 standard
0.0547011 standard
0.0222948 standard
0.547785 standard
1.00058 standard
0.547449 standard
0.278912 standard
0.537961 standard
0.278735 standard
0.0285791 standard
0.0898781 standard
0.121788 standard
0.122292 standard
0.159831 standard
0.129997 standard
0.181696 standard
0.178834 standard
0.147087 standard
0.0501396 standard
0.0424999 standard
0.106675 standard
0.0774787 standard
0.127467 standard
0.1713 standard
0.103315 standard
0.179738 standard
0.0992961 standard
0.08204 standard
0.087576 standard
0.0349733 standard
0.0307118 standard
0.155709 standard
0.23534 standard
0.326837 standard
0.326915 standard
0.39103 standard
0.314958 standard
0.0832959 standard
0.134705 standard
0.0600974 standard
0.0259297 standard
0.547404 standard
1.00034 standard
0.547108 standard
0.278548 standard
0.537227 standard
0.278382 standard
0.0291242 standard
0.0914963 standard
0.121693 standard
0.123001 standard
0.158411 standard
0.130939 standard
0.176392 standard
0.173157 standard
0.143319 standard
0.0488883 standard
0.0416877 standard
0.106242 standard
0.0776379 standard
0.126677 standard
0.171633 standard
0.102736 standard
0.18028 standard
0.100596 standard
0.0814147 standard
0.087348 standard
0.0350042 standard
0.0322593 standard
0.151315 standard
0.277366 standard
0.314606 standard
0.321873 standard
0.354921 standard
0.346907 standard
0.34247 standard
0.0821458 standard
0.134867 standard
0.0624722 standard
0.027731 standard
0.546037 standard
1.00093 standard
0.545801 standard
0.278077 standard
0.535851 standard
0.277891 standard
0.0298529 standard
0.0938535 standard
0.123744 standard
0.124584 standard
0.158774 standard
0.133413 standard
0.175109 standard
0.171115 standard
0.141011 standard
0.0485187 standard
0.0415122 standard
0.105992 standard
0.078511 standard
0.127093 standard
0.175681 standard
0.102726 standard
0.181966 standard
0.101928 standard
0.0829817 standard
0.0899053 standard
0.0353593 standard
0.0341173 standard
0.0937308 standard
0.149985 standard
0.307658 standard
0.313732 standard
0.331511 standard
0.33912 standard
0.323525 standard
0.343871 standard
0.135709 standard
0.0656972 standard
0.0296179 standard
0.551145 standard
1.001 standard
0.550549 standard
0.28055 standard
0.540904 standard
0.280254 standard
0.0306094 standard
0.0953777 standard
0.123882 standard
0.125909 standard
0.158638 standard
0.13536 standard
0.16812 standard
0.16401 standard
0.137191 standard
0.0468608 standard
0.0405817 standard
0.10386 standard
0.0783898 standard
0.125457 standard
0.1762 standard
0.101467 standard
0.18167 standard
0.103608 standard
0.0822978 standard
0.0892445 standard
0.0353003 standard
0.0366972 standard
0.0972991 standard
0.144108 standard
0.340032 standard
0.333778 standard
0.36857 standard
0.371076 standard
0.252813 standard
0.231948 standard
0.208761 standard
0.278417 standard
0.136927 standard
0.0691012 standard
0.0322256 standard
0.548486 standard
1.0 standard
0.546885 standard
0.278818 standard
0.538318 standard
0.278825 standard
0.0314782 standard
0.097825 standard
0.125387 standard
0.128273 standard
0.158874 standard
0.135415 standard
0.167912 standard
0.164083 standard
0.136383 standard
0.0467111 standard
0.0406528 standard
0.105901 standard
0.0796305 standard
0.125122 standard
0.17819 standard
0.102033 standard
0.184576 standard
0.105027 standard
0.0834962 standard
0.090362 standard
0.0356716 standard
0.0384063 standard
0.101317 standard
0.143747 standard
0.366028 standard
0.440106 standard
0.215641 standard
0.210015 standard
0.262336 standard
0.137335 standard
0.0727177 standard
0.0340343 standard
0.552547 standard
1.0 standard
0.550744 standard
0.280312 standard
0.542153 standard
0.280684 standard
0.0316893 standard
0.0968236 standard
0.123966 standard
0.126543 standard
0.155258 standard
0.133346 standard
0.163344 standard
0.159205 standard
0.131765 standard
0.0449317 standard
0.0398987 standard
0.104251 standard
0.0794815 standard
0.123293 standard
0.176341 standard
0.100312 standard
0.18165 standard
0.104462 standard
0.081982 standard
0.0905955 standard
0.0352674 standard
0.0388518 standard
0.100551 standard
0.139323 standard
0.372945 standard
0.466574 standard
0.206587 standard
0.209224 standard
0.18298 standard
0.248533 standard
0.135222 standard
0.0724666 standard
0.035077 standard
0.544915 standard
1.00155 standard
0.544672 standard
0.277268 standard
0.534709 standard
0.276789 standard
0.0325986 standard
0.0994757 standard
0.125177 standard
0.128272 standard
0.156239 standard
0.136289 standard
0.162072 standard
0.155406 standard
0.131678 standard
0.044579 standard
0.0399819 standard
0.104434 standard
0.0812861 standard
0.122529 standard
0.179893 standard
0.100782 standard
0.18557 standard
0.1049 standard
0.0831367 standard
0.0918378 standard
0.0357946 standard
0.0414892 standard
0.106064 standard
0.137965 standard
0.300345 standard
0.390076 standard
0.249798 standard
0.244531 standard
0.136375 standard
0.0773326 standard
0.0378498 standard
0.550502 standard
1.00192 standard
0.54908 standard
0.280065 standard
0.540229 standard
0.280054 standard
0.0331435 standard
0.100732 standard
0.125088 standard
0.128471 standard
0.100605 standard
0.155644 standard
0.138529 standard
0.155003 standard
0.152812 standard
0.125612 standard
0.0431672 standard
0.0391309 standard
0.104899 standard
0.0810245 standard
0.121914 standard
0.182308 standard
0.098843 standard
0.184397 standard
0.105445 standard
0.0826717 standard
0.0903482 standard
0.0356515 standard
0.0445393 standard
0.112883 standard
0.132857 standard
0.21779 standard
0.254683 standard
0.206549 standard
0.270022 standard
0.244586 standard
0.243811 standard
0.234975 standard
0.136827 standard
0.0831929 standard
0.0414335 standard
0.541617 standard
1.0 standard
0.543109 standard
0.277299 standard
0.534538 standard
0.27731 standard
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