Rocha et al. J. Am. Chem. Soc., 114, 4884-4888 (1992) Figure 3 ##freq 1 ##col_ ppm Spectrum Model P1 P2 ----- -14.4 -0.01775 0.00118 0.00019 0.00098 -14.5 -0.01681 0.00120 0.00019 0.00100 -14.6 -0.01675 0.00122 0.00020 0.00102 -14.7 -0.01678 0.00124 0.00020 0.00104 -14.8 -0.01675 0.00126 0.00020 0.00106 -14.9 -0.01699 0.00129 0.00020 0.00108 -15. -0.01804 0.00131 0.00020 0.00110 -15.1 -0.01942 0.00133 0.00021 0.00112 -15.2 -0.02042 0.00136 0.00021 0.00114 -15.3 -0.01948 0.00138 0.00021 0.00116 -15.4 -0.01860 0.00141 0.00022 0.00119 -15.5 -0.01780 0.00143 0.00022 0.00121 -15.6 -0.01676 0.00146 0.00022 0.00123 -15.7 -0.01805 0.00149 0.00022 0.00126 -15.8 -0.02005 0.00152 0.00023 0.00129 -15.9 -0.02044 0.00155 0.00023 0.00131 -16. -0.02033 0.00158 0.00023 0.00134 -16.1 -0.02037 0.00161 0.00024 0.00137 -16.2 -0.02035 0.00164 0.00024 0.00140 -16.3 -0.02036 0.00167 0.00024 0.00143 -16.4 -0.02003 0.00171 0.00024 0.00146 -16.5 -0.01833 0.00174 0.00025 0.00149 -16.6 -0.01758 0.00178 0.00025 0.00152 -16.7 -0.01867 0.00182 0.00025 0.00156 -16.8 -0.01972 0.00186 0.00026 0.00159 -16.9 -0.02026 0.00190 0.00026 0.00163 -17. -0.02038 0.00194 0.00027 0.00167 -17.1 -0.02011 0.00198 0.00027 0.00171 -17.2 -0.01791 0.00203 0.00027 0.00175 -17.3 -0.01677 0.00207 0.00028 0.00179 -17.4 -0.01676 0.00212 0.00028 0.00183 -17.5 -0.01684 0.00217 0.00028 0.00188 -17.6 -0.01580 0.00222 0.00029 0.00193 -17.7 -0.01421 0.00227 0.00029 0.00197 -17.8 -0.01484 0.00233 0.00030 0.00203 -17.9 -0.01643 0.00238 0.00030 0.00208 -18. -0.01686 0.00244 0.00031 0.00213 -18.1 -0.01672 0.00251 0.00031 0.00219 -18.2 -0.01714 0.00257 0.00032 0.00225 -18.3 -0.01842 0.00264 0.00032 0.00231 -18.4 -0.01977 0.00270 0.00033 0.00237 -18.5 -0.02037 0.00278 0.00033 0.00244 -18.6 -0.01959 0.00285 0.00034 0.00251 -18.7 -0.01606 0.00293 0.00034 0.00258 -18.8 -0.01078 0.00301 0.00035 0.00266 -18.9 -0.00721 0.00310 0.00035 0.00274 -19. -0.00582 0.00318 0.00036 0.00282 -19.1 -0.00779 0.00328 0.00036 0.00291 -19.2 -0.00956 0.00337 0.00037 0.00300 -19.3 -0.00968 0.00347 0.00037 0.00309 -19.4 -0.00814 0.00358 0.00038 0.00319 -19.5 -0.00624 0.00369 0.00039 0.00330 -19.6 -0.00592 0.00381 0.00039 0.00341 -19.7 -0.00624 0.00393 0.00040 0.00352 -19.8 -0.00727 0.00405 0.00041 0.00364 -19.9 -0.00857 0.00419 0.00041 0.00377 -20. -0.01034 0.00433 0.00042 0.00390 -20.1 -0.01146 0.00448 0.00043 0.00404 -20.2 -0.01015 0.00463 0.00044 0.00419 -20.3 -0.00966 0.00480 0.00044 0.00435 -20.4 -0.00857 0.00497 0.00045 0.00452 -20.5 -0.00678 0.00516 0.00046 0.00469 -20.6 -0.00603 0.00535 0.00047 0.00488 -20.7 -0.00600 0.00555 0.00048 0.00507 -20.8 -0.00601 0.00577 0.00049 0.00528 -20.9 -0.00601 0.00600 0.00049 0.00550 -21. -0.00601 0.00625 0.00050 0.00574 -21.1 -0.00601 0.00651 0.00051 0.00599 -21.2 -0.00601 0.00679 0.00052 0.00626 -21.3 -0.00599 0.00708 0.00053 0.00654 -21.4 -0.00609 0.00740 0.00054 0.00685 -21.5 -0.00490 0.00774 0.00055 0.00718 -21.6 -0.00169 0.00810 0.00057 0.00753 -21.7 0.00098 0.00849 0.00058 0.00791 -21.8 0.00246 0.00891 0.00059 0.00831 -21.9 0.00352 0.00936 0.00060 0.00875 -22. 0.00312 0.00984 0.00061 0.00922 -22.1 0.00292 0.01036 0.00063 0.00973 -22.2 0.00365 0.01093 0.00064 0.01029 -22.3 0.00597 0.01155 0.00065 0.01089 -22.4 0.00932 0.01223 0.00067 0.01156 -22.5 0.01251 0.01297 0.00068 0.01228 -22.6 0.01464 0.01379 0.00070 0.01309 -22.7 0.01543 0.01471 0.00071 0.014 -22.8 0.01553 0.01576 0.00073 0.01502 -22.9 0.01543 0.01697 0.00074 0.01622 -23. 0.01674 0.01840 0.00076 0.01764 -23.1 0.01930 0.02015 0.00078 0.01937 -23.2 0.02148 0.02234 0.00080 0.02153 -23.3 0.02357 0.02515 0.00082 0.02433 -23.4 0.02594 0.02885 0.00084 0.02801 -23.5 0.02944 0.03380 0.00086 0.03294 -23.6 0.03379 0.04046 0.00088 0.03958 -23.7 0.03927 0.04947 0.00090 0.04856 -23.8 0.04510 0.06158 0.00092 0.06065 -23.9 0.05592 0.07771 0.00095 0.07675 -24. 0.06920 0.09890 0.00097 0.09793 -24.1 0.08421 0.12630 0.00100 0.12530 -24.2 0.10528 0.16105 0.00102 0.16002 -24.3 0.13965 0.20419 0.00105 0.20313 -24.4 0.19281 0.25653 0.00108 0.25545 -24.5 0.27491 0.31852 0.00111 0.31740 -24.6 0.38913 0.39003 0.00114 0.38889 -24.7 0.49474 0.47030 0.00117 0.46912 -24.8 0.58839 0.55773 0.00121 0.55652 -24.9 0.66920 0.64993 0.00124 0.64868 -25. 0.76112 0.74361 0.00128 0.74232 -25.1 0.85499 0.83474 0.00132 0.83342 -25.2 0.92860 0.91864 0.00136 0.91728 -25.3 0.98808 0.99025 0.00140 0.98884 -25.4 1.03034 1.04456 0.00144 1.04311 -25.5 1.05778 1.07723 0.00149 1.07573 -25.6 1.06533 1.08541 0.00154 1.08387 -25.7 1.04789 1.06835 0.00159 1.06676 -25.8 1.0064 1.02761 0.00164 1.02597 -25.9 0.96354 0.96666 0.00170 0.96496 -26. 0.89511 0.89016 0.00176 0.88840 -26.1 0.80827 0.80321 0.00182 0.80138 -26.2 0.71043 0.71076 0.00189 0.70887 -26.3 0.59299 0.61729 0.00195 0.61533 -26.4 0.48568 0.52657 0.00203 0.52454 -26.5 0.40877 0.44158 0.00210 0.43947 -26.6 0.346 0.36442 0.00219 0.36223 -26.7 0.29559 0.29638 0.00227 0.29411 -26.8 0.25116 0.23799 0.00236 0.23562 -26.9 0.21467 0.18914 0.00246 0.18668 -27. 0.17877 0.14925 0.00256 0.14668 -27.1 0.14891 0.11739 0.00267 0.11472 -27.2 0.12628 0.09249 0.00279 0.08969 -27.3 0.10492 0.07338 0.00291 0.07046 -27.4 0.08691 0.05896 0.00304 0.05591 -27.5 0.07048 0.04822 0.00319 0.04503 -27.6 0.05825 0.04031 0.00334 0.03697 -27.7 0.04885 0.03451 0.00350 0.03100 -27.8 0.04059 0.03025 0.00367 0.02657 -27.9 0.03411 0.02711 0.00386 0.02324 -28. 0.02940 0.02476 0.00406 0.02070 -28.1 0.02809 0.02299 0.00428 0.01870 -28.2 0.02786 0.02162 0.00452 0.01710 -28.3 0.02627 0.02055 0.00477 0.01577 -28.4 0.02329 0.01969 0.00505 0.01464 -28.5 0.02120 0.01902 0.00535 0.01366 -28.6 0.02084 0.01848 0.00568 0.01279 -28.7 0.02090 0.01806 0.00605 0.01201 -28.8 0.02088 0.01776 0.00645 0.01131 -28.9 0.02088 0.01757 0.00689 0.01067 -29. 0.02089 0.01749 0.00740 0.01008 -29.1 0.02087 0.01753 0.00798 0.00955 -29.2 0.02079 0.01771 0.00865 0.00905 -29.3 0.01856 0.01806 0.00947 0.00859 -29.4 0.01512 0.01865 0.01048 0.00816 -29.5 0.01368 0.01954 0.01177 0.00777 -29.6 0.01397 0.02088 0.01347 0.00740 -29.7 0.01708 0.02283 0.01577 0.00706 -29.8 0.02016 0.02564 0.01890 0.00674 -29.9 0.02265 0.02965 0.02320 0.00644 -30. 0.02651 0.03528 0.02911 0.00616 -30.1 0.03277 0.04306 0.03715 0.00590 -30.2 0.04401 0.05360 0.04795 0.00565 -30.3 0.05947 0.06761 0.06218 0.00542 -30.4 0.07965 0.08579 0.08058 0.00521 -30.5 0.10035 0.10881 0.10381 0.00500 -30.6 0.13139 0.13721 0.13240 0.00481 -30.7 0.16749 0.17129 0.16666 0.00463 -30.8 0.21565 0.21099 0.20653 0.00445 -30.9 0.26927 0.25584 0.25154 0.00429 -31. 0.32762 0.30480 0.30066 0.00414 -31.1 0.38741 0.35633 0.35234 0.00399 -31.2 0.43803 0.40831 0.40445 0.00385 -31.3 0.48837 0.45811 0.45438 0.00372 -31.4 0.53432 0.50275 0.49915 0.00360 -31.5 0.56547 0.53906 0.53557 0.00348 -31.6 0.57978 0.56402 0.56065 0.00337 -31.7 0.58083 0.57532 0.57205 0.00326 -31.8 0.56422 0.57180 0.56863 0.00316 -31.9 0.54201 0.55381 0.55074 0.00306 -32. 0.51523 0.52310 0.52013 0.00297 -32.1 0.47936 0.48237 0.47949 0.00288 -32.2 0.44356 0.43477 0.43197 0.00279 -32.3 0.39647 0.38340 0.38068 0.00271 -32.4 0.35015 0.33111 0.32847 0.00263 -32.5 0.30560 0.28030 0.27774 0.00256 -32.6 0.25738 0.23283 0.23034 0.00249 -32.7 0.21554 0.19002 0.18759 0.00242 -32.8 0.17369 0.15262 0.15026 0.00235 -32.9 0.14063 0.12091 0.11861 0.00229 -33. 0.11539 0.09476 0.09253 0.00223 -33.1 0.09365 0.07377 0.07159 0.00217 -33.2 0.07765 0.05731 0.05519 0.00211 -33.3 0.06466 0.04468 0.04262 0.00206 -33.4 0.05458 0.03518 0.03317 0.00201 -33.5 0.04592 0.02814 0.02618 0.00196 -33.6 0.03852 0.02298 0.02106 0.00191 -33.7 0.03367 0.01921 0.01734 0.00186 -33.8 0.02887 0.01645 0.01463 0.00182 -33.9 0.02624 0.01441 0.01263 0.00177 -34. 0.02432 0.01287 0.01114 0.00173 -34.1 0.02197 0.01168 0.00999 0.00169 -34.2 0.02091 0.01073 0.00907 0.00165 -34.3 0.02089 0.00995 0.00833 0.00162 -34.4 0.02087 0.00929 0.00770 0.00158 -34.5 0.02092 0.00871 0.00716 0.00155 -34.6 0.01979 0.00820 0.00668 0.00151 -34.7 0.01727 0.00774 0.00626 0.00148 -34.8 0.01564 0.00733 0.00587 0.00145 -34.9 0.01547 0.00695 0.00553 0.00142 -35. 0.01549 0.00660 0.00521 0.00139 -35.1 0.01559 0.00628 0.00492 0.00136 -35.2 0.01521 0.00599 0.00465 0.00133 -35.3 0.01821 0.00571 0.00441 0.00130 -35.4 0.02088 0.00546 0.00418 0.00128 -35.5 0.01977 0.00522 0.00397 0.00125 -35.6 0.01649 0.00500 0.00377 0.00123 -35.7 0.01325 0.00480 0.00359 0.00120 -35.8 0.01199 0.00461 0.00342 0.00118 -35.9 0.01190 0.00443 0.00327 0.00116 -36. 0.01192 0.00426 0.00312 0.00113 -36.1 0.01193 0.00410 0.00298 0.00111 -36.2 0.01187 0.00395 0.00285 0.00109 -36.3 0.01232 0.00381 0.00273 0.00107 -36.4 0.01321 0.00368 0.00262 0.00105 -36.5 0.01369 0.00355 0.00251 0.00103 -36.6 0.01372 0.00343 0.00241 0.00101 -36.7 0.01373 0.00332 0.00232 0.00100 -36.8 0.01344 0.00321 0.00223 0.00098 -36.9 0.01265 0.00311 0.00215 0.00096 -37. 0.01199 0.00302 0.00207 0.00094 -37.1 0.01207 0.00293 0.00199 0.00093 -37.2 0.01319 0.00284 0.00192 0.00091 -37.3 0.01514 0.00276 0.00185 0.00090 -37.4 0.01554 0.00268 0.00179 0.00088 -37.5 0.01549 0.00260 0.00173 0.00087 -37.6 0.01552 0.00253 0.00167 0.00085 -37.7 0.01526 0.00246 0.00162 0.00084 -37.8 0.01393 0.00239 0.00157 0.00082 -37.9 0.01134 0.00233 0.00152 0.00081 -38. 0.00782 0.00227 0.00147 0.00080 -38.1 0.00559 0.00221 0.00142 0.00078 -38.2 0.00864 0.00216 0.00138 0.00077 -38.3 0.01096 0.00210 0.00134 0.00076 -38.4 0.01183 0.00205 0.00130 0.00075 -38.5 0.01260 0.00200 0.00126 0.00074 -38.6 0.01428 0.00196 0.00123 0.00073 -38.7 0.01524 0.00191 0.00119 0.00071 -38.8 0.01687 0.00187 0.00116 0.00070 -38.9 0.01952 0.00182 0.00113 0.00069 -39. 0.01928 0.00178 0.00110 0.00068 -39.1 0.01657 0.00174 0.00107 0.00067 -39.2 0.01556 0.00171 0.00104 0.00066 -39.3 0.01550 0.00167 0.00101 0.00065 -39.4 0.01551 0.00163 0.00098 0.00064 -39.5 0.0155 0.00160 0.00096 0.00063 -39.6 0.01554 0.00157 0.00094 0.00063 -39.7 0.01535 0.00153 0.00091 0.00062 -39.8 0.01677 0.00150 0.00089 0.00061 -39.9 0.01958 0.00147 0.00087 0.00060 -40. 0.02090 0.00144 0.00085 0.00059 -40.1 0.02087 0.00142 0.00083 0.00058 -40.2 0.02053 0.00139 0.00081 0.00057 -40.3 0.01806 0.00136 0.00079 0.00057 -40.4 0.01569 0.00134 0.00077 0.00056 -40.5 0.01545 0.00131 0.00075 0.00055 -40.6 0.01567 0.00129 0.00074 0.00054 -40.7 0.01768 0.00126 0.00072 0.00054 -40.8 0.02034 0.00124 0.00070 0.00053 -40.9 0.02099 0.00122 0.00069 0.00052 -41. 0.02118 0.00120 0.00067 0.00052 -41.1 0.02243 0.00117 0.00066 0.00051 -41.2 0.02270 0.00115 0.00065 0.00050 -41.3 0.02234 0.00113 0.00063 0.00050 -41.4 0.02136 0.00112 0.00062 0.00049 -41.5 0.02250 0.00110 0.00061 0.00048 -41.6 0.02522 0.00108 0.00059 0.00048 -41.7 0.02628 0.00106 0.00058 0.00047