============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 12 0.840 40.902 58.060 58.532 -99.200 -91.000 TYR 17 0.840 35.218 66.164 55.908 -99.200 -91.000 TYR 18 0.840 33.273 57.944 57.993 -99.200 -91.000 PHE 30 1.000 24.780 48.901 54.983 -99.200 -91.000 PHE 34 1.000 25.047 61.500 53.362 -99.200 -91.000 TRP 42 1.040 28.109 52.863 45.454 -99.200 -91.000 TRP6 42 1.020 29.900 51.874 46.680 -99.200 -91.000 TYR 52 0.840 35.792 41.764 43.943 -99.200 -91.000 TYR 57 0.840 39.942 44.185 56.196 -99.200 -91.000 HIS 58 0.900 34.887 48.852 53.486 -99.200 -91.000 PHE 61 1.000 20.077 45.366 52.048 -99.200 -91.000 TYR 69 0.840 15.386 42.496 48.402 -99.200 -91.000 HIS 71 0.900 14.562 40.219 42.025 -99.200 -91.000 TYR 80 0.840 31.466 56.522 42.129 -99.200 -91.000 PHE 88 1.000 22.297 42.338 43.347 -99.200 -91.000 PHE 105 1.000 19.711 49.344 48.384 -99.200 -91.000 PHE 116 1.000 35.378 51.618 46.241 -99.200 -91.000 PHE 121 1.000 33.973 56.170 51.799 -99.200 -91.000 PHE 129 1.000 20.935 68.796 39.385 -99.200 -91.000 PHE 141 1.000 17.325 67.394 48.611 -99.200 -91.000 PHE 155 1.000 21.991 68.800 48.335 -99.200 -91.000 PHE 157 1.000 27.342 68.126 51.547 -99.200 -91.000 TYR 158 0.840 31.003 72.823 60.061 -99.200 -91.000 TYR 159 0.840 32.575 67.848 53.574 -99.200 -91.000 HIS 179 0.900 28.484 74.508 62.546 -99.200 -91.000 TYR 180 0.840 25.147 80.584 57.141 -99.200 -91.000 PHE 184 1.000 24.585 80.612 52.407 -99.200 -91.000 HIS 185 0.900 28.333 87.091 48.866 -99.200 -91.000 TYR 186 0.840 22.379 81.949 47.422 -99.200 -91.000 TRP 195 1.040 24.588 69.570 42.609 -99.200 -91.000 TRP6 195 1.020 22.982 71.220 43.153 -99.200 -91.000 TYR 225 0.840 44.148 65.829 48.443 -99.200 -91.000 PHE 247 1.000 48.417 56.835 42.845 -99.200 -91.000 TYR 249 0.840 51.548 67.948 41.232 -99.200 -91.000 PHE 264 1.000 40.323 77.800 43.534 -99.200 -91.000 HIS 265 0.900 36.186 86.668 39.108 -99.200 -91.000 TYR 271 0.840 33.870 82.426 46.766 -99.200 -91.000 TYR 278 0.840 47.757 76.157 49.020 -99.200 -91.000 PHE 280 1.000 45.816 67.406 53.996 -99.200 -91.000 TYR 284 0.840 55.341 74.052 61.511 -99.200 -91.000 HIS 294 0.900 43.885 64.853 43.495 -99.200 -91.000 TRP 306 1.040 40.103 74.593 37.309 -99.200 -91.000 TRP6 306 1.020 42.032 74.768 38.657 -99.200 -91.000 PHE 312 1.000 35.744 76.875 47.289 -99.200 -91.000 PHE 316 1.000 35.668 80.247 50.942 -99.200 -91.000 TYR 317 0.840 26.764 75.882 55.798 -99.200 -91.000 PHE 320 1.000 26.305 71.539 46.805 -99.200 -91.000 PHE 329 1.000 30.658 78.077 46.721 -99.200 -91.000