============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 21 1.000 16.781 8.633 14.420 -99.200 -91.000 PHE 23 1.000 21.194 17.349 20.082 -99.200 -91.000 HIS 30 0.900 13.800 24.290 17.805 -99.200 -91.000 PHE 34 1.000 31.985 23.983 10.725 -99.200 -91.000 HIS 36 0.900 37.464 20.992 9.804 -99.200 -91.000 HIS 38 0.900 40.663 14.375 7.820 -99.200 -91.000 PHE 57 1.000 39.022 26.665 21.435 -99.200 -91.000 PHE 63 1.000 37.725 21.981 20.616 -99.200 -91.000 TYR 67 0.840 34.512 17.132 17.687 -99.200 -91.000 TRP 69 1.040 38.829 12.049 13.225 -99.200 -91.000 TRP6 69 1.020 37.756 12.676 15.237 -99.200 -91.000 TYR 91 0.840 30.236 10.052 24.229 -99.200 -91.000 HIS 102 0.900 39.373 6.910 1.277 -99.200 -91.000 PHE 103 1.000 35.205 -0.398 4.608 -99.200 -91.000 TRP 115 1.040 46.819 7.141 -4.353 -99.200 -91.000 TRP6 115 1.020 45.652 8.592 -5.782 -99.200 -91.000 TRP 121 1.040 40.809 8.180 -3.845 -99.200 -91.000 TRP6 121 1.020 39.328 9.861 -4.605 -99.200 -91.000 TYR 136 0.840 39.531 -10.871 -5.197 -99.200 -91.000 TYR 143 0.840 39.080 -3.945 3.139 -99.200 -91.000 TRP 150 1.040 37.852 2.524 16.040 -99.200 -91.000 TRP6 150 1.020 35.952 3.852 15.694 -99.200 -91.000 PHE 166 1.000 31.041 2.627 9.190 -99.200 -91.000 TYR 169 0.840 30.401 0.113 1.077 -99.200 -91.000 HIS 170 0.900 32.679 9.236 0.568 -99.200 -91.000 TRP 176 1.040 34.436 9.937 -7.024 -99.200 -91.000 TRP6 176 1.020 32.811 11.188 -8.201 -99.200 -91.000 PHE 177 1.000 35.444 7.476 -3.589 -99.200 -91.000 TRP 178 1.040 36.511 -0.168 -3.623 -99.200 -91.000 TRP6 178 1.020 34.830 -1.522 -2.655 -99.200 -91.000 TRP 179 1.040 31.826 3.299 -2.893 -99.200 -91.000 TRP6 179 1.020 33.904 3.388 -1.787 -99.200 -91.000 TYR 189 0.840 25.783 1.870 -3.089 -99.200 -91.000 PHE 193 1.000 24.323 1.786 3.121 -99.200 -91.000 TYR 195 0.840 28.318 -9.104 3.330 -99.200 -91.000 TYR 199 0.840 31.071 -9.421 8.500 -99.200 -91.000 PHE 209 1.000 29.581 1.808 13.663 -99.200 -91.000 TYR 211 0.840 24.827 0.855 10.477 -99.200 -91.000 TYR 213 0.840 22.488 6.312 -0.360 -99.200 -91.000 PHE 218 1.000 20.902 12.036 -7.046 -99.200 -91.000 TRP 219 1.040 24.762 18.981 -11.043 -99.200 -91.000 TRP6 219 1.020 24.834 21.259 -10.429 -99.200 -91.000 TYR 226 0.840 18.949 10.503 -1.402 -99.200 -91.000 TYR 230 0.840 16.860 5.090 0.995 -99.200 -91.000 TRP 235 1.040 18.531 -2.757 4.525 -99.200 -91.000 TRP6 235 1.020 19.689 -4.371 5.786 -99.200 -91.000 PHE 241 1.000 23.287 17.249 -0.382 -99.200 -91.000 TYR 244 0.840 33.832 17.811 -1.736 -99.200 -91.000 TRP 253 1.040 28.114 23.473 -5.762 -99.200 -91.000 TRP6 253 1.020 28.674 24.232 -3.600 -99.200 -91.000 PHE 254 1.000 27.233 28.623 -1.904 -99.200 -91.000 TYR 292 0.840 40.575 34.800 -1.834 -99.200 -91.000 TRP 296 1.040 31.915 27.892 -0.234 -99.200 -91.000 TRP6 296 1.020 31.741 26.237 1.444 -99.200 -91.000 TYR 297 0.840 32.780 28.253 5.907 -99.200 -91.000 PHE 315 1.000 25.893 15.818 10.500 -99.200 -91.000 TRP 319 1.040 37.457 15.878 3.263 -99.200 -91.000 TRP6 319 1.020 36.656 13.771 3.950 -99.200 -91.000 PHE 329 1.000 34.327 28.615 10.434 -99.200 -91.000 PHE 332 1.000 28.674 28.217 9.097 -99.200 -91.000 TYR 333 0.840 31.020 30.822 17.176 -99.200 -91.000 PHE 337 1.000 18.328 27.342 11.637 -99.200 -91.000 PHE 340 1.000 30.702 26.697 14.744 -99.200 -91.000 TYR 348 0.840 26.202 11.778 22.702 -99.200 -91.000