============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. TYR 6 0.840 -6.131 52.457 12.902 -99.200 -91.000 TYR 10 0.840 -0.738 44.071 13.931 -99.200 -91.000 PHE 24 1.000 -1.214 27.549 3.030 -99.200 -91.000 TRP 50 1.040 5.541 26.189 14.128 -99.200 -91.000 TRP6 50 1.020 5.673 26.489 16.471 -99.200 -91.000 TRP 51 1.040 15.656 25.389 14.240 -99.200 -91.000 TRP6 51 1.020 16.414 24.622 16.349 -99.200 -91.000 TYR 62 0.840 18.505 27.092 6.811 -99.200 -91.000 TRP 64 1.040 13.816 29.282 3.885 -99.200 -91.000 TRP6 64 1.020 13.229 29.833 6.112 -99.200 -91.000 TYR 67 0.840 6.202 28.581 7.629 -99.200 -91.000 PHE 87 1.000 15.305 30.542 16.049 -99.200 -91.000 HIS 88 0.900 8.254 28.570 20.366 -99.200 -91.000 TRP 105 1.040 19.235 19.242 12.434 -99.200 -91.000 TRP6 105 1.020 20.898 20.606 13.417 -99.200 -91.000 HIS 114 0.900 20.594 12.095 27.875 -99.200 -91.000 PHE 117 1.000 17.162 18.072 24.925 -99.200 -91.000 TYR 118 0.840 16.155 26.395 29.657 -99.200 -91.000 TYR 129 0.840 14.834 28.365 23.727 -99.200 -91.000 PHE 140 1.000 23.593 22.392 19.754 -99.200 -91.000 HIS 141 0.900 26.147 17.301 13.454 -99.200 -91.000 TYR 149 0.840 18.729 29.681 18.784 -99.200 -91.000 TYR 152 0.840 14.659 29.414 11.213 -99.200 -91.000 PHE 156 1.000 11.417 34.878 7.462 -99.200 -91.000 PHE 163 1.000 6.238 36.577 -0.272 -99.200 -91.000 TYR 173 0.840 6.233 39.899 17.910 -99.200 -91.000 TYR 184 0.840 16.078 30.598 33.341 -99.200 -91.000 TYR 187 0.840 4.652 29.036 33.029 -99.200 -91.000 TRP 193 1.040 2.703 24.930 37.107 -99.200 -91.000 TRP6 193 1.020 1.235 26.027 35.608 -99.200 -91.000 PHE 195 1.000 -3.530 30.070 38.021 -99.200 -91.000 PHE 201 1.000 14.474 29.194 41.695 -99.200 -91.000 TYR 204 0.840 18.600 22.579 39.935 -99.200 -91.000 TYR 207 0.840 27.064 22.221 28.380 -99.200 -91.000 PHE 212 1.000 25.120 29.158 41.923 -99.200 -91.000 HIS 221 0.900 30.515 33.859 50.406 -99.200 -91.000 TRP 224 1.040 27.183 30.980 49.095 -99.200 -91.000 TRP6 224 1.020 27.038 33.191 48.273 -99.200 -91.000 TYR 233 0.840 8.169 21.300 37.731 -99.200 -91.000 PHE 242 1.000 15.277 30.621 46.782 -99.200 -91.000 PHE 243 1.000 10.463 30.841 45.725 -99.200 -91.000 TYR 249 0.840 12.150 35.961 49.433 -99.200 -91.000 PHE 256 1.000 26.676 35.477 43.095 -99.200 -91.000 PHE 257 1.000 19.240 30.440 41.854 -99.200 -91.000 TRP 260 1.040 24.585 32.611 37.546 -99.200 -91.000 TRP6 260 1.020 23.271 30.664 37.296 -99.200 -91.000 TYR 261 0.840 16.548 30.962 37.236 -99.200 -91.000 HIS 268 0.900 18.715 32.826 25.279 -99.200 -91.000 PHE 280 1.000 15.050 39.387 9.783 -99.200 -91.000 HIS 295 0.900 -2.335 35.544 36.288 -99.200 -91.000 TRP 296 1.040 1.259 31.366 38.752 -99.200 -91.000 TRP6 296 1.020 1.178 31.754 36.416 -99.200 -91.000 TRP 297 1.040 1.949 31.706 43.879 -99.200 -91.000 TRP6 297 1.020 0.762 31.483 45.918 -99.200 -91.000 TYR 298 0.840 2.526 42.038 40.525 -99.200 -91.000 HIS 303 0.900 6.207 40.177 43.390 -99.200 -91.000 TYR 311 0.840 9.773 37.075 33.144 -99.200 -91.000 TYR 312 0.840 16.231 39.180 42.281 -99.200 -91.000 TYR 320 0.840 8.162 41.734 35.106 -99.200 -91.000 HIS 330 0.900 19.695 44.658 20.691 -99.200 -91.000 HIS 331 0.900 17.557 51.390 17.580 -99.200 -91.000 PHE 336 1.000 2.699 41.422 30.730 -99.200 -91.000 TRP 366 1.040 4.075 53.225 26.983 -99.200 -91.000 TRP6 366 1.020 2.033 52.755 28.088 -99.200 -91.000 TYR 381 0.840 -14.010 33.012 21.578 -99.200 -91.000 TYR 386 0.840 -13.386 40.852 22.106 -99.200 -91.000 PHE 409 1.000 4.650 50.435 16.998 -99.200 -91.000 TYR 413 0.840 -9.067 37.464 19.672 -99.200 -91.000 PHE 426 1.000 -15.736 38.125 12.028 -99.200 -91.000 PHE 429 1.000 -11.806 40.167 16.092 -99.200 -91.000 PHE 432 1.000 -10.305 43.976 20.455 -99.200 -91.000 HIS 437 0.900 -8.802 49.532 13.416 -99.200 -91.000 TYR 442 0.840 -7.401 48.368 6.751 -99.200 -91.000 TYR 449 0.840 -2.093 53.335 11.936 -99.200 -91.000 HIS 451 0.900 1.670 52.390 14.924 -99.200 -91.000 PHE 478 1.000 4.059 56.805 32.592 -99.200 -91.000 TRP 480 1.040 -4.148 51.268 33.218 -99.200 -91.000 TRP6 480 1.020 -1.841 51.376 32.701 -99.200 -91.000