============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 4 0.900 -7.177 9.794 -28.780 -99.200 -91.000 PHE 23 1.000 -4.399 17.836 -7.878 -99.200 -91.000 TYR 43 0.840 20.507 23.989 -8.850 -99.200 -91.000 PHE 79 1.000 10.123 31.841 5.682 -99.200 -91.000 PHE 99 1.000 4.515 28.174 9.359 -99.200 -91.000 TRP 114 1.040 0.845 30.195 4.508 -99.200 -91.000 TRP6 114 1.020 1.953 30.929 2.558 -99.200 -91.000 HIS 133 0.900 -3.931 7.611 -6.869 -99.200 -91.000 PHE 139 1.000 12.366 12.236 -15.068 -99.200 -91.000 PHE 146 1.000 1.616 21.218 -30.957 -99.200 -91.000 HIS 149 0.900 -4.337 13.991 -36.589 -99.200 -91.000 TYR 168 0.840 8.771 8.202 -28.669 -99.200 -91.000 TYR 174 0.840 -8.601 16.492 -24.467 -99.200 -91.000 TYR 194 0.840 -2.875 39.601 -21.352 -99.200 -91.000 HIS 196 0.900 5.964 46.613 -16.252 -99.200 -91.000 HIS 201 0.900 16.954 42.153 -17.199 -99.200 -91.000 PHE 207 1.000 25.044 31.991 0.278 -99.200 -91.000 TRP 222 1.040 11.981 36.386 0.437 -99.200 -91.000 TRP6 222 1.020 13.305 34.901 -0.832 -99.200 -91.000 TYR 223 0.840 16.284 37.999 6.719 -99.200 -91.000 TYR 224 0.840 10.789 40.834 0.389 -99.200 -91.000 HIS 226 0.900 14.763 47.750 -0.409 -99.200 -91.000 HIS 227 0.900 24.841 46.695 1.329 -99.200 -91.000 PHE 230 1.000 23.354 43.498 -1.906 -99.200 -91.000 PHE 234 1.000 20.512 35.068 3.203 -99.200 -91.000 HIS 243 0.900 22.555 29.587 4.329 -99.200 -91.000 PHE 246 1.000 16.969 34.607 -6.304 -99.200 -91.000 TYR 249 0.840 21.715 41.647 -14.221 -99.200 -91.000 PHE 260 1.000 25.784 40.039 -10.343 -99.200 -91.000 TRP 288 1.040 13.980 34.583 -13.251 -99.200 -91.000 TRP6 288 1.020 13.136 33.906 -11.140 -99.200 -91.000 TRP 298 1.040 -4.223 31.259 -20.499 -99.200 -91.000 TRP6 298 1.020 -3.644 30.766 -18.262 -99.200 -91.000 PHE 304 1.000 -7.008 22.414 -22.895 -99.200 -91.000 PHE 329 1.000 -8.174 20.670 -7.803 -99.200 -91.000 TRP 333 1.040 -12.057 20.893 -11.796 -99.200 -91.000 TRP6 333 1.020 -14.325 21.017 -12.468 -99.200 -91.000 TYR 351 0.840 -6.594 25.712 -18.240 -99.200 -91.000 TYR 370 0.840 10.335 44.911 -8.343 -99.200 -91.000 HIS 377 0.900 11.986 53.057 -7.886 -99.200 -91.000 TRP 382 1.040 3.311 47.807 -12.619 -99.200 -91.000 TRP6 382 1.020 5.377 47.809 -11.458 -99.200 -91.000 TYR 388 0.840 0.201 36.642 -0.269 -99.200 -91.000 PHE 395 1.000 -9.807 31.697 -6.200 -99.200 -91.000 TYR 397 0.840 -11.892 29.983 -10.673 -99.200 -91.000 PHE 424 1.000 -16.583 35.957 -4.611 -99.200 -91.000 HIS 428 0.900 -12.705 27.280 8.121 -99.200 -91.000 HIS 434 0.900 -23.642 11.687 11.237 -99.200 -91.000 PHE 444 1.000 -17.101 22.554 -0.239 -99.200 -91.000 TRP 448 1.040 -19.532 18.336 -9.771 -99.200 -91.000 TRP6 448 1.020 -19.978 20.531 -10.601 -99.200 -91.000 TRP 459 1.040 -32.895 22.462 -2.072 -99.200 -91.000 TRP6 459 1.020 -32.977 23.040 -4.356 -99.200 -91.000 TYR 477 0.840 -21.811 16.153 3.634 -99.200 -91.000 TYR 494 0.840 -21.031 27.424 2.105 -99.200 -91.000 TRP 512 1.040 -28.068 27.308 -8.946 -99.200 -91.000 TRP6 512 1.020 -29.125 26.002 -7.255 -99.200 -91.000