============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 8 1.000 73.767 49.017 69.278 -99.200 -91.000 PHE 10 1.000 71.842 47.063 65.375 -99.200 -91.000 TYR 16 0.840 65.083 46.594 70.773 -99.200 -91.000 PHE 25 1.000 67.245 48.167 63.954 -99.200 -91.000 TRP 35 1.040 77.980 45.025 61.423 -99.200 -91.000 TRP6 35 1.020 77.191 45.028 63.683 -99.200 -91.000 TRP 36 1.040 79.484 37.942 63.288 -99.200 -91.000 TRP6 36 1.020 78.074 36.074 62.955 -99.200 -91.000 PHE 47 1.000 68.917 31.283 69.899 -99.200 -91.000 HIS 48 0.900 74.732 29.317 75.015 -99.200 -91.000 PHE 52 1.000 72.014 38.976 65.824 -99.200 -91.000 TRP 53 1.040 75.561 36.269 58.690 -99.200 -91.000 TRP6 53 1.020 77.343 37.671 57.961 -99.200 -91.000 HIS 67 0.900 63.338 32.787 48.185 -99.200 -91.000 PHE 71 1.000 68.179 32.243 54.378 -99.200 -91.000 TYR 74 0.840 62.277 21.256 64.094 -99.200 -91.000 PHE 82 1.000 64.003 32.235 73.496 -99.200 -91.000 PHE 96 1.000 56.362 19.606 71.444 -99.200 -91.000 HIS 105 0.900 53.355 18.227 62.190 -99.200 -91.000 HIS 106 0.900 54.195 26.607 58.640 -99.200 -91.000 PHE 117 1.000 42.679 33.192 62.984 -99.200 -91.000 HIS 126 0.900 32.089 46.088 60.758 -99.200 -91.000 PHE 148 1.000 45.291 54.777 74.030 -99.200 -91.000 PHE 176 1.000 46.631 42.093 79.026 -99.200 -91.000 HIS 177 0.900 46.279 39.763 84.090 -99.200 -91.000 TRP 178 1.040 48.308 32.235 83.038 -99.200 -91.000 TRP6 178 1.020 46.219 31.130 82.784 -99.200 -91.000 TYR 190 0.840 55.073 41.387 82.904 -99.200 -91.000 HIS 192 0.900 61.135 38.773 92.165 -99.200 -91.000 TYR 205 0.840 41.074 28.812 80.776 -99.200 -91.000 PHE 240 1.000 44.045 22.006 72.861 -99.200 -91.000 PHE 242 1.000 54.386 24.769 74.147 -99.200 -91.000 PHE 243 1.000 47.658 25.108 66.037 -99.200 -91.000 PHE 266 1.000 46.346 58.567 64.250 -99.200 -91.000 HIS 269 0.900 54.141 62.534 63.443 -99.200 -91.000 TRP 273 1.040 43.722 62.749 67.013 -99.200 -91.000 TRP6 273 1.020 42.792 60.563 66.862 -99.200 -91.000 TYR 276 0.840 41.511 57.283 62.205 -99.200 -91.000 TRP 291 1.040 55.251 55.868 63.616 -99.200 -91.000 TRP6 291 1.020 56.419 57.230 62.057 -99.200 -91.000 PHE 298 1.000 58.663 36.730 65.032 -99.200 -91.000 TYR 306 0.840 70.201 32.093 49.876 -99.200 -91.000 PHE 322 1.000 67.703 43.114 64.108 -99.200 -91.000 TYR 323 0.840 59.956 40.853 60.742 -99.200 -91.000 PHE 328 1.000 60.105 53.517 60.349 -99.200 -91.000 PHE 333 1.000 58.295 51.371 53.424 -99.200 -91.000 PHE 337 1.000 63.355 57.301 59.691 -99.200 -91.000 PHE 339 1.000 51.176 57.939 61.826 -99.200 -91.000 HIS 348 0.900 52.844 46.899 56.787 -99.200 -91.000 PHE 351 1.000 49.948 42.661 59.640 -99.200 -91.000 HIS 357 0.900 56.666 29.589 59.218 -99.200 -91.000 TYR 358 0.840 50.887 37.981 55.326 -99.200 -91.000 PHE 373 1.000 44.377 53.919 66.602 -99.200 -91.000 HIS 379 0.900 32.369 56.634 72.401 -99.200 -91.000 TRP 396 1.040 61.145 38.372 71.322 -99.200 -91.000 TRP6 396 1.020 58.936 38.054 70.580 -99.200 -91.000 HIS 402 0.900 51.685 49.685 82.818 -99.200 -91.000 TRP 403 1.040 51.495 57.414 76.333 -99.200 -91.000 TRP6 403 1.020 50.179 57.727 74.384 -99.200 -91.000 TYR 407 0.840 41.503 57.883 78.366 -99.200 -91.000