============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 21 1.000 21.565 12.318 37.983 -99.200 -91.000 HIS 23 0.900 13.155 10.489 47.351 -99.200 -91.000 HIS 25 0.900 9.888 13.198 43.278 -99.200 -91.000 PHE 38 1.000 13.508 10.341 52.916 -99.200 -91.000 HIS 57 0.900 40.791 16.983 56.356 -99.200 -91.000 PHE 61 1.000 23.762 16.026 57.118 -99.200 -91.000 HIS 73 0.900 3.764 14.243 47.977 -99.200 -91.000 TYR 77 0.840 3.479 12.756 61.214 -99.200 -91.000 HIS 92 0.900 29.727 15.276 61.916 -99.200 -91.000 PHE 96 1.000 15.642 17.037 58.476 -99.200 -91.000 HIS 97 0.900 17.143 26.425 57.614 -99.200 -91.000 PHE 121 1.000 10.939 17.251 59.516 -99.200 -91.000 PHE 129 1.000 10.448 24.216 54.175 -99.200 -91.000 TYR 131 0.840 19.575 17.689 54.413 -99.200 -91.000 HIS 132 0.900 22.140 24.425 59.130 -99.200 -91.000 TRP 141 1.040 35.339 23.716 60.752 -99.200 -91.000 TRP6 141 1.020 35.739 21.839 62.137 -99.200 -91.000 HIS 142 0.900 30.490 19.966 62.306 -99.200 -91.000 HIS 160 0.900 -1.924 22.945 42.057 -99.200 -91.000 TYR 169 0.840 8.718 17.931 39.426 -99.200 -91.000 TYR 173 0.840 18.748 17.421 36.123 -99.200 -91.000 TYR 174 0.840 19.831 19.772 46.522 -99.200 -91.000 PHE 180 1.000 33.691 23.304 49.737 -99.200 -91.000 TYR 181 0.840 33.897 30.815 53.450 -99.200 -91.000 TYR 190 0.840 43.421 27.569 47.327 -99.200 -91.000 TYR 193 0.840 45.001 22.772 57.290 -99.200 -91.000 TYR 200 0.840 37.198 25.662 64.709 -99.200 -91.000 HIS 214 0.900 38.469 26.837 46.002 -99.200 -91.000 PHE 217 1.000 26.149 26.165 40.774 -99.200 -91.000 HIS 242 0.900 21.236 27.313 43.087 -99.200 -91.000 HIS 252 0.900 20.593 34.557 33.737 -99.200 -91.000 HIS 257 0.900 13.945 34.042 29.574 -99.200 -91.000 TYR 260 0.840 4.735 29.106 35.721 -99.200 -91.000 TRP 262 1.040 6.669 28.220 43.814 -99.200 -91.000 TRP6 262 1.020 6.888 26.816 41.918 -99.200 -91.000 PHE 267 1.000 7.004 24.101 46.360 -99.200 -91.000 TRP 278 1.040 16.029 31.595 40.384 -99.200 -91.000 TRP6 278 1.020 16.159 31.363 38.019 -99.200 -91.000 PHE 279 1.000 19.458 37.574 47.055 -99.200 -91.000 PHE 289 1.000 7.205 23.679 35.666 -99.200 -91.000 TYR 290 0.840 13.301 27.779 30.349 -99.200 -91.000 PHE 292 1.000 15.897 23.539 29.567 -99.200 -91.000 TYR 298 0.840 19.345 26.394 27.234 -99.200 -91.000 TYR 300 0.840 21.013 26.791 37.716 -99.200 -91.000 HIS 303 0.900 24.433 37.058 35.439 -99.200 -91.000 PHE 309 1.000 30.798 31.955 33.509 -99.200 -91.000 HIS 316 0.900 28.753 23.938 30.721 -99.200 -91.000 PHE 317 1.000 19.851 22.371 33.267 -99.200 -91.000 TRP 323 1.040 17.613 27.952 16.283 -99.200 -91.000 TRP6 323 1.020 18.719 28.494 18.303 -99.200 -91.000