============================================================================= 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. HIS 1 0.900 34.814 4.085 37.511 -99.200 -91.000 PHE 4 1.000 35.616 16.076 38.118 -99.200 -91.000 PHE 5 1.000 39.992 13.863 43.362 -99.200 -91.000 TYR 15 0.840 42.687 27.190 39.792 -99.200 -91.000 TYR 20 0.840 49.835 31.679 26.320 -99.200 -91.000 PHE 25 1.000 42.187 38.065 24.382 -99.200 -91.000 PHE 28 1.000 42.222 36.833 16.697 -99.200 -91.000 TRP 29 1.040 39.341 38.435 20.525 -99.200 -91.000 TRP6 29 1.020 37.820 37.097 19.291 -99.200 -91.000 PHE 39 1.000 31.618 41.542 4.737 -99.200 -91.000 PHE 45 1.000 14.627 41.108 14.273 -99.200 -91.000 HIS 51 0.900 -0.092 24.335 15.008 -99.200 -91.000 TYR 58 0.840 8.274 38.835 15.027 -99.200 -91.000 PHE 62 1.000 22.814 37.265 13.737 -99.200 -91.000 TYR 65 0.840 34.714 35.375 10.489 -99.200 -91.000 TRP 73 1.040 13.871 29.442 16.336 -99.200 -91.000 TRP6 73 1.020 12.826 29.343 14.219 -99.200 -91.000 TYR 90 0.840 25.067 34.442 22.655 -99.200 -91.000 TYR 93 0.840 30.815 20.495 21.000 -99.200 -91.000 PHE 99 1.000 10.943 21.588 15.604 -99.200 -91.000 HIS 101 0.900 7.992 23.251 19.586 -99.200 -91.000 TRP 103 1.040 15.050 27.852 21.661 -99.200 -91.000 TRP6 103 1.020 17.035 27.283 22.822 -99.200 -91.000 PHE 105 1.000 12.864 30.483 32.770 -99.200 -91.000 TRP 106 1.040 15.424 33.414 29.638 -99.200 -91.000 TRP6 106 1.020 15.506 34.472 31.744 -99.200 -91.000 TYR 111 0.840 13.453 39.092 31.335 -99.200 -91.000 PHE 114 1.000 18.795 37.542 17.901 -99.200 -91.000 TRP 125 1.040 22.036 19.509 22.460 -99.200 -91.000 TRP6 125 1.020 20.435 21.082 23.194 -99.200 -91.000 TYR 133 0.840 28.786 30.422 4.710 -99.200 -91.000 TYR 142 0.840 39.269 13.079 17.759 -99.200 -91.000 PHE 145 1.000 30.850 21.332 15.235 -99.200 -91.000 TYR 156 0.840 39.501 27.343 17.791 -99.200 -91.000 TYR 157 0.840 32.820 26.251 15.186 -99.200 -91.000 TYR 158 0.840 34.147 27.248 19.819 -99.200 -91.000 PHE 162 1.000 34.244 32.713 21.482 -99.200 -91.000 PHE 175 1.000 10.967 42.829 17.328 -99.200 -91.000 PHE 213 1.000 33.377 22.979 25.874 -99.200 -91.000 HIS 216 0.900 43.008 27.018 33.829 -99.200 -91.000 PHE 217 1.000 39.950 26.475 25.413 -99.200 -91.000 HIS 227 0.900 34.889 13.025 22.760 -99.200 -91.000 TYR 229 0.840 37.063 21.807 28.203 -99.200 -91.000 PHE 235 1.000 45.038 19.053 16.037 -99.200 -91.000 HIS 239 0.900 47.860 16.787 13.822 -99.200 -91.000 PHE 247 1.000 47.165 23.335 25.357 -99.200 -91.000 TYR 252 0.840 45.623 35.090 19.936 -99.200 -91.000 PHE 253 1.000 39.891 31.923 19.220 -99.200 -91.000 PHE 258 1.000 37.199 36.403 24.802 -99.200 -91.000 PHE 268 1.000 30.664 33.835 35.815 -99.200 -91.000 PHE 283 1.000 34.155 28.325 42.331 -99.200 -91.000 TYR 286 0.840 32.375 34.172 40.712 -99.200 -91.000 TYR 288 0.840 42.550 35.547 36.709 -99.200 -91.000 TYR 289 0.840 32.201 38.922 34.627 -99.200 -91.000 TYR 298 0.840 22.944 25.276 41.857 -99.200 -91.000 TYR 300 0.840 26.147 17.275 47.959 -99.200 -91.000 HIS 303 0.900 27.911 20.435 31.360 -99.200 -91.000 PHE 309 1.000 15.756 23.580 43.536 -99.200 -91.000 PHE 317 1.000 22.275 38.766 38.651 -99.200 -91.000 PHE 322 1.000 18.138 44.289 33.537 -99.200 -91.000