============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TYR 6 0.840 -6.027 51.994 12.832 -99.200 -91.000 TYR 10 0.840 -0.664 43.697 13.841 -99.200 -91.000 PHE 24 1.000 -1.281 27.333 3.077 -99.200 -91.000 TRP 50 1.040 5.419 25.966 14.165 -99.200 -91.000 TRP6 50 1.020 5.498 26.206 16.519 -99.200 -91.000 TRP 51 1.040 15.521 25.118 14.354 -99.200 -91.000 TRP6 51 1.020 16.243 24.434 16.503 -99.200 -91.000 TYR 62 0.840 18.355 26.822 6.876 -99.200 -91.000 TRP 64 1.040 13.673 29.026 3.970 -99.200 -91.000 TRP6 64 1.020 13.110 29.587 6.200 -99.200 -91.000 TYR 67 0.840 6.161 28.337 7.649 -99.200 -91.000 PHE 87 1.000 15.145 30.294 16.160 -99.200 -91.000 HIS 88 0.900 8.234 28.257 20.465 -99.200 -91.000 TRP 105 1.040 19.087 19.006 12.512 -99.200 -91.000 TRP6 105 1.020 20.743 20.385 13.490 -99.200 -91.000 HIS 114 0.900 20.342 11.860 28.095 -99.200 -91.000 PHE 117 1.000 16.990 17.959 25.059 -99.200 -91.000 TYR 118 0.840 16.004 26.192 29.777 -99.200 -91.000 TYR 129 0.840 14.805 28.107 23.761 -99.200 -91.000 PHE 140 1.000 23.413 22.071 19.859 -99.200 -91.000 HIS 141 0.900 25.891 17.058 13.561 -99.200 -91.000 TYR 149 0.840 18.613 29.378 18.951 -99.200 -91.000 TYR 152 0.840 14.481 29.137 11.271 -99.200 -91.000 PHE 156 1.000 11.319 34.611 7.486 -99.200 -91.000 PHE 163 1.000 6.248 36.316 -0.195 -99.200 -91.000 TYR 184 0.840 15.998 30.322 33.472 -99.200 -91.000 TYR 187 0.840 4.591 28.912 33.194 -99.200 -91.000 TRP 193 1.040 2.722 24.733 37.285 -99.200 -91.000 TRP6 193 1.020 1.233 25.863 35.831 -99.200 -91.000 PHE 195 1.000 -3.571 29.929 38.259 -99.200 -91.000 PHE 201 1.000 14.340 29.006 41.874 -99.200 -91.000 TYR 204 0.840 18.432 22.389 40.099 -99.200 -91.000 TYR 207 0.840 26.788 22.051 28.550 -99.200 -91.000 PHE 212 1.000 24.927 28.856 42.132 -99.200 -91.000 HIS 221 0.900 30.112 33.452 50.803 -99.200 -91.000 TRP 224 1.040 26.848 30.735 49.364 -99.200 -91.000 TRP6 224 1.020 26.822 32.942 48.514 -99.200 -91.000 TYR 233 0.840 7.986 21.198 37.937 -99.200 -91.000 PHE 242 1.000 15.053 30.355 47.004 -99.200 -91.000 PHE 243 1.000 10.311 30.662 45.978 -99.200 -91.000 TYR 249 0.840 11.975 35.841 49.696 -99.200 -91.000 PHE 256 1.000 26.569 35.157 43.298 -99.200 -91.000 PHE 257 1.000 19.129 30.174 42.055 -99.200 -91.000 TRP 260 1.040 24.443 32.287 37.728 -99.200 -91.000 TRP6 260 1.020 23.074 30.367 37.537 -99.200 -91.000 TYR 261 0.840 16.480 30.688 37.461 -99.200 -91.000 HIS 268 0.900 18.611 32.535 25.404 -99.200 -91.000 PHE 280 1.000 14.970 39.036 9.947 -99.200 -91.000 HIS 295 0.900 -2.312 35.363 36.424 -99.200 -91.000 TRP 296 1.040 1.238 31.195 38.875 -99.200 -91.000 TRP6 296 1.020 1.114 31.613 36.546 -99.200 -91.000 TRP 297 1.040 1.892 31.512 44.089 -99.200 -91.000 TRP6 297 1.020 0.595 31.316 46.060 -99.200 -91.000 TYR 298 0.840 2.508 41.768 40.609 -99.200 -91.000 HIS 303 0.900 6.169 39.903 43.506 -99.200 -91.000 TYR 311 0.840 9.768 36.786 33.228 -99.200 -91.000 TYR 312 0.840 16.100 38.851 42.456 -99.200 -91.000 TYR 320 0.840 8.129 41.448 35.178 -99.200 -91.000 HIS 330 0.900 19.671 44.222 20.785 -99.200 -91.000 HIS 331 0.900 17.527 50.961 17.544 -99.200 -91.000 PHE 336 1.000 2.701 41.196 30.633 -99.200 -91.000 TRP 366 1.040 4.142 52.831 26.984 -99.200 -91.000 TRP6 366 1.020 2.119 52.294 28.084 -99.200 -91.000 TYR 381 0.840 -13.931 32.774 21.620 -99.200 -91.000 TYR 386 0.840 -13.284 40.593 22.200 -99.200 -91.000 PHE 409 1.000 4.715 49.963 16.857 -99.200 -91.000 TYR 413 0.840 -8.995 37.108 19.784 -99.200 -91.000 PHE 426 1.000 -15.646 37.798 12.070 -99.200 -91.000 PHE 429 1.000 -11.640 39.887 16.133 -99.200 -91.000 PHE 432 1.000 -10.154 43.567 20.440 -99.200 -91.000 HIS 437 0.900 -8.651 49.169 13.422 -99.200 -91.000 TYR 442 0.840 -7.251 48.000 6.720 -99.200 -91.000 TYR 449 0.840 -1.909 52.883 11.952 -99.200 -91.000 HIS 451 0.900 1.763 52.140 14.953 -99.200 -91.000 PHE 478 1.000 4.103 56.416 32.581 -99.200 -91.000 TRP 480 1.040 -4.026 50.942 33.243 -99.200 -91.000 TRP6 480 1.020 -1.711 51.004 32.755 -99.200 -91.000