============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. PHE 6 1.000 15.698 18.767 -2.654 -99.200 -91.000 PHE 12 1.000 20.287 11.761 7.691 -99.200 -91.000 HIS 14 0.900 11.787 10.683 1.814 -99.200 -91.000 PHE 15 1.000 20.369 5.475 5.025 -99.200 -91.000 TYR 16 0.840 18.508 6.175 9.532 -99.200 -91.000 HIS 21 0.900 11.337 -0.125 3.774 -99.200 -91.000 PHE 29 1.000 5.076 -4.878 12.001 -99.200 -91.000 TRP 45 1.040 2.967 -2.198 37.155 -99.200 -91.000 TRP6 45 1.020 2.930 -3.714 38.964 -99.200 -91.000 HIS 46 0.900 -5.051 -2.876 35.708 -99.200 -91.000 TYR 58 0.840 12.977 1.656 43.754 -99.200 -91.000 PHE 60 1.000 17.615 -1.190 44.850 -99.200 -91.000 TYR 68 0.840 16.468 -17.802 46.081 -99.200 -91.000 PHE 76 1.000 18.786 -12.822 48.024 -99.200 -91.000 PHE 79 1.000 20.037 -5.281 41.730 -99.200 -91.000 TRP 94 1.040 12.039 1.806 31.684 -99.200 -91.000 TRP6 94 1.020 11.123 1.428 29.552 -99.200 -91.000 PHE 102 1.000 9.391 3.001 38.020 -99.200 -91.000 HIS 114 0.900 7.329 -3.615 46.983 -99.200 -91.000 PHE 117 1.000 14.850 -3.351 40.529 -99.200 -91.000 PHE 120 1.000 19.156 -15.690 38.138 -99.200 -91.000 PHE 129 1.000 14.162 -15.083 36.351 -99.200 -91.000 TYR 131 0.840 8.393 -14.021 37.228 -99.200 -91.000 TRP 142 1.040 14.028 -12.883 40.728 -99.200 -91.000 TRP6 142 1.020 15.105 -13.382 42.770 -99.200 -91.000 TYR 143 0.840 18.209 -7.506 37.161 -99.200 -91.000 TYR 149 0.840 26.148 -12.615 31.752 -99.200 -91.000 TYR 160 0.840 23.261 -7.191 27.249 -99.200 -91.000 HIS 167 0.900 15.353 -6.708 27.524 -99.200 -91.000 HIS 171 0.900 10.641 -8.449 29.400 -99.200 -91.000 HIS 177 0.900 11.939 -11.071 25.152 -99.200 -91.000 TYR 181 0.840 12.833 -12.335 20.058 -99.200 -91.000 TYR 185 0.840 16.995 -8.932 11.870 -99.200 -91.000 TYR 190 0.840 9.168 -5.186 14.695 -99.200 -91.000 TYR 197 0.840 14.998 0.680 14.029 -99.200 -91.000 TYR 202 0.840 16.739 -10.982 24.572 -99.200 -91.000 TRP 203 1.040 16.572 -10.375 17.299 -99.200 -91.000 TRP6 203 1.020 17.364 -12.288 18.469 -99.200 -91.000 PHE 212 1.000 23.538 1.958 17.482 -99.200 -91.000 TYR 220 0.840 25.598 -3.806 24.272 -99.200 -91.000 TYR 236 0.840 1.858 1.745 32.508 -99.200 -91.000 TYR 249 0.840 17.485 16.852 25.313 -99.200 -91.000 PHE 251 1.000 30.346 17.142 22.531 -99.200 -91.000 PHE 259 1.000 19.299 8.591 29.510 -99.200 -91.000 TYR 260 0.840 18.271 12.296 26.915 -99.200 -91.000 PHE 271 1.000 20.960 11.646 22.659 -99.200 -91.000 TRP 274 1.040 9.301 12.511 27.105 -99.200 -91.000 TRP6 274 1.020 7.577 12.630 25.496 -99.200 -91.000 PHE 284 1.000 23.858 15.711 18.515 -99.200 -91.000 PHE 287 1.000 30.149 13.580 18.979 -99.200 -91.000 PHE 300 1.000 15.988 5.969 14.198 -99.200 -91.000 TYR 349 0.840 14.865 21.414 3.316 -99.200 -91.000 TRP 358 1.040 23.701 31.789 13.696 -99.200 -91.000 TRP6 358 1.020 25.063 33.678 14.048 -99.200 -91.000 PHE 366 1.000 23.500 29.166 4.689 -99.200 -91.000 PHE 368 1.000 16.338 28.852 1.454 -99.200 -91.000 PHE 385 1.000 25.239 34.236 1.368 -99.200 -91.000 PHE 389 1.000 35.302 32.254 1.305 -99.200 -91.000 PHE 405 1.000 19.736 36.412 -10.254 -99.200 -91.000 PHE 409 1.000 9.611 40.803 -7.769 -99.200 -91.000 HIS 412 0.900 7.127 38.141 -18.475 -99.200 -91.000 TYR 420 0.840 25.014 45.360 1.482 -99.200 -91.000 HIS 421 0.900 19.451 49.851 4.782 -99.200 -91.000 PHE 433 1.000 10.693 30.621 -6.955 -99.200 -91.000 PHE 441 1.000 12.532 31.597 -1.612 -99.200 -91.000 TYR 452 0.840 29.678 36.465 -7.364 -99.200 -91.000