============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 12 1.000 99.876 62.924 71.685 -99.200 -91.000 PHE 17 1.000 95.909 54.825 60.040 -99.200 -91.000 TRP 22 1.040 99.387 59.052 61.397 -99.200 -91.000 TRP6 22 1.020 97.045 59.366 61.510 -99.200 -91.000 HIS 23 0.900 100.216 58.621 53.392 -99.200 -91.000 PHE 31 1.000 89.096 69.624 58.148 -99.200 -91.000 PHE 64 1.000 87.796 41.955 50.076 -99.200 -91.000 TRP 70 1.040 91.071 42.242 56.461 -99.200 -91.000 TRP6 70 1.020 91.068 42.158 58.827 -99.200 -91.000 HIS 77 0.900 95.304 36.805 64.860 -99.200 -91.000 TYR 95 0.840 94.588 61.695 74.078 -99.200 -91.000 TYR 108 0.840 86.590 63.514 81.564 -99.200 -91.000 TYR 112 0.840 86.348 57.384 82.320 -99.200 -91.000 TYR 125 0.840 76.958 41.959 69.716 -99.200 -91.000 TYR 126 0.840 78.854 44.195 65.539 -99.200 -91.000 TRP 129 1.040 77.662 38.779 66.117 -99.200 -91.000 TRP6 129 1.020 76.581 36.765 65.514 -99.200 -91.000 TYR 133 0.840 76.194 36.839 59.310 -99.200 -91.000 HIS 134 0.900 77.977 29.420 62.500 -99.200 -91.000 PHE 144 1.000 72.282 19.098 40.795 -99.200 -91.000 PHE 145 1.000 77.993 20.279 50.013 -99.200 -91.000 TYR 147 0.840 79.691 24.997 49.586 -99.200 -91.000 HIS 150 0.900 76.390 34.000 55.460 -99.200 -91.000 TRP 162 1.040 77.765 67.079 63.406 -99.200 -91.000 TRP6 162 1.020 76.241 67.597 65.146 -99.200 -91.000 PHE 164 1.000 75.608 60.123 70.498 -99.200 -91.000 TRP 171 1.040 77.120 52.090 67.430 -99.200 -91.000 TRP6 171 1.020 75.020 53.169 67.334 -99.200 -91.000 TYR 197 0.840 95.266 58.324 70.649 -99.200 -91.000 PHE 207 1.000 92.191 45.583 63.388 -99.200 -91.000 PHE 218 1.000 85.640 71.322 54.586 -99.200 -91.000 HIS 229 0.900 86.972 54.864 43.925 -99.200 -91.000 PHE 237 1.000 74.994 60.035 55.220 -99.200 -91.000 TRP 279 1.040 60.786 55.254 84.392 -99.200 -91.000 TRP6 279 1.020 63.074 55.281 84.991 -99.200 -91.000 HIS 285 0.900 65.534 67.223 81.418 -99.200 -91.000 PHE 286 1.000 69.069 59.775 78.825 -99.200 -91.000 PHE 289 1.000 65.651 69.462 77.437 -99.200 -91.000 PHE 290 1.000 72.708 60.901 75.780 -99.200 -91.000 PHE 303 1.000 52.240 62.852 69.766 -99.200 -91.000 TYR 309 0.840 49.566 69.459 78.134 -99.200 -91.000 PHE 312 1.000 55.462 64.486 80.938 -99.200 -91.000 PHE 329 1.000 87.403 69.123 79.102 -99.200 -91.000 PHE 344 1.000 74.453 79.930 69.415 -99.200 -91.000 TYR 350 0.840 64.332 73.867 62.881 -99.200 -91.000 TYR 373 0.840 79.753 77.863 68.408 -99.200 -91.000 PHE 374 1.000 78.523 76.586 76.502 -99.200 -91.000 PHE 380 1.000 58.851 76.751 71.647 -99.200 -91.000 PHE 395 1.000 70.907 65.919 65.475 -99.200 -91.000 PHE 404 1.000 47.880 60.484 74.237 -99.200 -91.000 TYR 419 0.840 62.441 62.906 59.775 -99.200 -91.000 PHE 426 1.000 58.503 56.370 79.465 -99.200 -91.000 TYR 435 0.840 46.083 49.790 70.147 -99.200 -91.000 TRP 446 1.040 64.357 52.357 73.563 -99.200 -91.000 TRP6 446 1.020 65.013 54.157 72.175 -99.200 -91.000 TYR 450 0.840 63.230 58.218 73.762 -99.200 -91.000 PHE 453 1.000 70.640 54.208 71.390 -99.200 -91.000 PHE 459 1.000 69.068 53.657 66.577 -99.200 -91.000 TYR 462 0.840 59.569 50.149 60.890 -99.200 -91.000 TYR 474 0.840 68.088 41.462 63.205 -99.200 -91.000 TYR 479 0.840 79.324 46.780 57.184 -99.200 -91.000