============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 1 0.840 -7.108 3.982 17.321 -99.200 -91.000 HIS 5 0.900 -8.426 4.007 26.227 -99.200 -91.000 TYR 7 0.840 -17.321 8.697 22.960 -99.200 -91.000 HIS 10 0.900 -13.151 14.954 22.260 -99.200 -91.000 PHE 19 1.000 -11.392 12.858 35.584 -99.200 -91.000 HIS 22 0.900 -6.578 21.288 37.474 -99.200 -91.000 PHE 28 1.000 12.840 32.887 46.657 -99.200 -91.000 TYR 32 0.840 25.618 33.693 47.313 -99.200 -91.000 TRP 46 1.040 19.629 34.069 47.307 -99.200 -91.000 TRP6 46 1.020 20.724 32.175 48.171 -99.200 -91.000 PHE 48 1.000 12.940 34.395 54.156 -99.200 -91.000 TYR 58 0.840 11.319 29.618 50.361 -99.200 -91.000 PHE 62 1.000 23.594 27.367 49.120 -99.200 -91.000 TRP 79 1.040 26.614 26.935 52.720 -99.200 -91.000 TRP6 79 1.020 26.157 29.265 52.706 -99.200 -91.000 TYR 97 0.840 8.689 27.185 54.686 -99.200 -91.000 PHE 113 1.000 15.716 23.563 53.312 -99.200 -91.000 PHE 144 1.000 9.005 18.124 44.416 -99.200 -91.000 TYR 146 0.840 2.309 19.962 46.142 -99.200 -91.000 PHE 153 1.000 12.005 22.222 41.460 -99.200 -91.000 HIS 157 0.900 30.545 25.993 39.004 -99.200 -91.000 TYR 162 0.840 35.795 36.336 26.981 -99.200 -91.000 TYR 165 0.840 30.433 29.708 22.034 -99.200 -91.000 HIS 170 0.900 30.930 17.272 26.333 -99.200 -91.000 TYR 172 0.840 21.153 20.876 27.463 -99.200 -91.000 PHE 181 1.000 15.864 12.612 38.728 -99.200 -91.000 PHE 188 1.000 15.378 16.595 28.826 -99.200 -91.000 HIS 190 0.900 10.600 14.831 36.104 -99.200 -91.000 TYR 192 0.840 4.391 22.585 36.291 -99.200 -91.000 TRP 195 1.040 20.034 22.409 34.202 -99.200 -91.000 TRP6 195 1.020 20.101 20.801 32.459 -99.200 -91.000 PHE 196 1.000 18.539 26.073 40.690 -99.200 -91.000 PHE 199 1.000 22.576 26.854 33.738 -99.200 -91.000 TYR 201 0.840 26.423 28.618 28.215 -99.200 -91.000 TYR 207 0.840 37.222 44.963 33.690 -99.200 -91.000 TYR 221 0.840 26.340 46.752 22.922 -99.200 -91.000 PHE 223 1.000 19.695 38.130 26.969 -99.200 -91.000 TYR 225 0.840 27.792 41.953 21.173 -99.200 -91.000 PHE 238 1.000 20.640 24.865 29.766 -99.200 -91.000 PHE 240 1.000 11.157 21.692 22.684 -99.200 -91.000 PHE 241 1.000 15.099 23.476 30.364 -99.200 -91.000 PHE 248 1.000 19.485 39.035 36.914 -99.200 -91.000 TYR 252 0.840 32.682 35.450 37.060 -99.200 -91.000 PHE 254 1.000 29.240 42.270 41.090 -99.200 -91.000 TYR 261 0.840 30.349 44.168 37.434 -99.200 -91.000 HIS 267 0.900 41.504 44.674 35.363 -99.200 -91.000 TRP 272 1.040 23.323 39.263 33.164 -99.200 -91.000 TRP6 272 1.020 23.430 40.416 31.111 -99.200 -91.000 TYR 278 0.840 9.720 29.222 32.616 -99.200 -91.000 HIS 285 0.900 3.870 35.322 39.517 -99.200 -91.000 TYR 287 0.840 16.323 35.192 35.745 -99.200 -91.000 TYR 293 0.840 27.331 43.968 48.304 -99.200 -91.000 TYR 294 0.840 27.347 37.208 52.960 -99.200 -91.000 HIS 297 0.900 29.665 33.623 40.318 -99.200 -91.000 TYR 301 0.840 14.348 36.743 43.930 -99.200 -91.000 TYR 304 0.840 10.039 29.511 38.095 -99.200 -91.000 PHE 320 1.000 -11.333 4.605 29.665 -99.200 -91.000 TYR 324 0.840 -14.215 0.661 26.117 -99.200 -91.000