============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TRP 32 1.040 66.371 5.765 -21.881 -99.200 -91.000 TRP6 32 1.020 67.234 5.428 -19.700 -99.200 -91.000 PHE 33 1.000 57.856 6.053 -22.510 -99.200 -91.000 HIS 39 0.900 64.226 3.129 -12.252 -99.200 -91.000 PHE 40 1.000 58.672 11.984 -13.913 -99.200 -91.000 HIS 50 0.900 58.633 19.290 13.608 -99.200 -91.000 PHE 57 1.000 75.647 14.979 6.771 -99.200 -91.000 PHE 60 1.000 78.695 18.147 21.907 -99.200 -91.000 HIS 64 0.900 82.723 24.006 30.271 -99.200 -91.000 TYR 69 0.840 76.097 16.352 37.032 -99.200 -91.000 PHE 75 1.000 77.323 14.555 26.442 -99.200 -91.000 PHE 85 1.000 71.412 15.586 8.658 -99.200 -91.000 PHE 88 1.000 68.924 23.458 12.734 -99.200 -91.000 PHE 107 1.000 68.435 23.211 17.786 -99.200 -91.000 PHE 111 1.000 74.538 15.530 19.126 -99.200 -91.000 TYR 112 0.840 75.978 10.552 12.075 -99.200 -91.000 TRP 118 1.040 71.551 11.736 22.466 -99.200 -91.000 TRP6 118 1.020 72.717 13.704 23.078 -99.200 -91.000 PHE 128 1.000 54.394 20.084 20.960 -99.200 -91.000 TYR 129 0.840 51.390 24.040 20.411 -99.200 -91.000 PHE 136 1.000 52.369 15.231 17.685 -99.200 -91.000 HIS 141 0.900 43.666 14.418 12.793 -99.200 -91.000 TYR 156 0.840 36.951 22.668 12.153 -99.200 -91.000 TRP 158 1.040 43.087 30.146 17.912 -99.200 -91.000 TRP6 158 1.020 44.474 30.531 19.787 -99.200 -91.000 PHE 160 1.000 43.703 20.161 20.236 -99.200 -91.000 PHE 161 1.000 46.371 24.681 20.471 -99.200 -91.000 HIS 163 0.900 36.861 22.668 24.292 -99.200 -91.000 HIS 169 0.900 55.550 27.761 29.564 -99.200 -91.000 TYR 184 0.840 64.945 26.068 9.502 -99.200 -91.000 PHE 186 1.000 70.351 34.539 12.278 -99.200 -91.000 HIS 188 0.900 68.535 30.879 22.606 -99.200 -91.000 PHE 190 1.000 65.002 26.080 24.656 -99.200 -91.000 HIS 193 0.900 59.365 15.318 25.697 -99.200 -91.000 TYR 195 0.840 65.037 13.543 26.244 -99.200 -91.000 PHE 197 1.000 73.175 13.728 30.638 -99.200 -91.000 PHE 205 1.000 73.345 12.348 38.696 -99.200 -91.000 TRP 206 1.040 64.550 12.484 37.433 -99.200 -91.000 TRP6 206 1.020 64.019 10.726 35.943 -99.200 -91.000 PHE 209 1.000 69.662 16.229 26.917 -99.200 -91.000 HIS 210 0.900 67.913 24.583 29.104 -99.200 -91.000 PHE 211 1.000 71.508 20.946 22.083 -99.200 -91.000 PHE 241 1.000 73.650 24.820 -0.469 -99.200 -91.000 TYR 249 0.840 81.813 26.259 8.424 -99.200 -91.000 TRP 252 1.040 71.909 26.594 17.924 -99.200 -91.000 TRP6 252 1.020 72.372 26.390 15.617 -99.200 -91.000 TYR 269 0.840 59.259 22.108 40.189 -99.200 -91.000 PHE 272 1.000 59.711 13.043 36.124 -99.200 -91.000 TRP 278 1.040 62.998 20.542 35.675 -99.200 -91.000 TRP6 278 1.020 64.944 19.208 35.596 -99.200 -91.000 HIS 280 0.900 67.064 29.210 33.498 -99.200 -91.000 TYR 283 0.840 66.638 21.582 39.943 -99.200 -91.000 TYR 290 0.840 82.364 24.291 20.212 -99.200 -91.000 PHE 291 1.000 74.348 21.942 17.158 -99.200 -91.000 TYR 300 0.840 66.052 18.712 1.201 -99.200 -91.000 PHE 301 1.000 64.599 10.801 -1.790 -99.200 -91.000 PHE 309 1.000 67.228 14.016 12.650 -99.200 -91.000 PHE 320 1.000 64.089 6.154 26.192 -99.200 -91.000 PHE 331 1.000 53.443 2.993 18.256 -99.200 -91.000 TYR 333 0.840 59.526 11.301 16.921 -99.200 -91.000 HIS 337 0.900 61.954 7.610 12.034 -99.200 -91.000 TYR 339 0.840 52.967 5.121 5.546 -99.200 -91.000 HIS 345 0.900 64.363 3.188 9.620 -99.200 -91.000 HIS 346 0.900 69.452 -1.325 8.539 -99.200 -91.000 PHE 357 1.000 76.459 -0.456 10.135 -99.200 -91.000 HIS 358 0.900 76.242 -7.403 14.953 -99.200 -91.000 TYR 360 0.840 67.732 -10.886 15.888 -99.200 -91.000 HIS 361 0.900 66.515 -5.161 14.177 -99.200 -91.000 TYR 378 0.840 69.825 -20.017 16.580 -99.200 -91.000 PHE 386 1.000 72.769 -12.100 15.636 -99.200 -91.000 PHE 392 1.000 77.673 -0.694 27.228 -99.200 -91.000 HIS 405 0.900 43.153 4.882 30.279 -99.200 -91.000 TRP 406 1.040 47.447 6.705 37.367 -99.200 -91.000 TRP6 406 1.020 46.582 6.882 39.561 -99.200 -91.000 HIS 408 0.900 46.617 16.376 31.440 -99.200 -91.000 TYR 414 0.840 45.463 23.307 33.550 -99.200 -91.000 PHE 415 1.000 45.080 29.101 34.111 -99.200 -91.000 TYR 422 0.840 51.076 39.257 29.292 -99.200 -91.000 HIS 430 0.900 52.964 42.101 27.524 -99.200 -91.000 PHE 434 1.000 47.812 42.034 24.463 -99.200 -91.000 PHE 456 1.000 45.084 33.773 25.128 -99.200 -91.000 HIS 460 0.900 48.795 40.520 33.805 -99.200 -91.000 TYR 463 0.840 48.424 36.318 27.102 -99.200 -91.000