============================================================================= 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. PHE 3 1.000 32.337 5.188 39.481 -99.200 -91.000 TYR 9 0.840 40.791 16.016 35.314 -99.200 -91.000 HIS 21 0.900 34.755 -5.542 32.827 -99.200 -91.000 TRP 29 1.040 38.104 22.429 31.276 -99.200 -91.000 TRP6 29 1.020 39.946 21.316 32.248 -99.200 -91.000 PHE 55 1.000 41.326 21.183 28.234 -99.200 -91.000 HIS 56 0.900 41.202 26.260 30.397 -99.200 -91.000 TYR 62 0.840 47.043 18.279 27.857 -99.200 -91.000 PHE 68 1.000 29.737 20.108 14.027 -99.200 -91.000 PHE 78 1.000 32.613 25.803 4.154 -99.200 -91.000 PHE 80 1.000 26.136 22.762 1.417 -99.200 -91.000 TYR 85 0.840 28.671 28.157 5.027 -99.200 -91.000 HIS 86 0.900 34.621 34.477 3.651 -99.200 -91.000 PHE 87 1.000 33.507 27.376 9.209 -99.200 -91.000 HIS 95 0.900 45.156 33.247 4.782 -99.200 -91.000 HIS 97 0.900 38.117 26.806 11.511 -99.200 -91.000 HIS 99 0.900 42.251 20.172 14.726 -99.200 -91.000 PHE 101 1.000 32.657 26.683 13.863 -99.200 -91.000 TYR 103 0.840 39.252 23.477 19.826 -99.200 -91.000 HIS 104 0.900 38.994 26.589 26.030 -99.200 -91.000 TRP 107 1.040 30.487 20.404 24.306 -99.200 -91.000 TRP6 107 1.020 29.709 18.840 22.711 -99.200 -91.000 HIS 132 0.900 33.852 34.825 16.809 -99.200 -91.000 PHE 137 1.000 27.997 25.364 10.297 -99.200 -91.000 HIS 139 0.900 23.862 26.772 8.225 -99.200 -91.000 HIS 140 0.900 18.581 25.732 16.664 -99.200 -91.000 TYR 146 0.840 31.122 11.170 25.932 -99.200 -91.000 PHE 154 1.000 29.781 0.208 22.759 -99.200 -91.000 HIS 156 0.900 27.314 5.161 19.652 -99.200 -91.000 PHE 166 1.000 23.889 21.737 9.950 -99.200 -91.000 TRP 168 1.040 27.053 16.644 9.243 -99.200 -91.000 TRP6 168 1.020 28.110 14.966 10.510 -99.200 -91.000 TYR 172 0.840 34.888 11.859 18.260 -99.200 -91.000 HIS 173 0.900 44.446 16.324 17.988 -99.200 -91.000 PHE 176 1.000 43.778 6.085 22.561 -99.200 -91.000 PHE 178 1.000 52.491 4.335 20.300 -99.200 -91.000 PHE 185 1.000 48.395 3.803 14.850 -99.200 -91.000 TRP 193 1.040 42.797 11.601 1.648 -99.200 -91.000 TRP6 193 1.020 41.514 12.214 -0.231 -99.200 -91.000 TYR 209 0.840 54.107 4.146 7.073 -99.200 -91.000 HIS 214 0.900 47.515 -3.073 6.061 -99.200 -91.000 HIS 220 0.900 64.649 6.103 15.217 -99.200 -91.000 PHE 227 1.000 48.042 7.051 7.671 -99.200 -91.000 TYR 231 0.840 33.316 -0.685 6.124 -99.200 -91.000 TYR 243 0.840 50.501 -6.008 22.527 -99.200 -91.000 HIS 244 0.900 49.724 1.133 25.520 -99.200 -91.000 HIS 246 0.900 57.800 -2.957 28.357 -99.200 -91.000 HIS 248 0.900 52.344 -8.457 28.917 -99.200 -91.000 TYR 253 0.840 39.345 6.030 18.574 -99.200 -91.000 PHE 259 1.000 33.613 8.794 13.031 -99.200 -91.000 HIS 261 0.900 38.723 10.599 4.383 -99.200 -91.000 TRP 262 1.040 40.723 5.781 10.879 -99.200 -91.000 TRP6 262 1.020 40.390 5.476 13.194 -99.200 -91.000 TYR 265 0.840 50.396 16.300 16.002 -99.200 -91.000 TYR 273 0.840 51.239 14.119 22.205 -99.200 -91.000 TYR 279 0.840 40.314 14.330 11.186 -99.200 -91.000 TRP 281 1.040 35.324 17.618 6.848 -99.200 -91.000 TRP6 281 1.020 33.509 19.131 6.558 -99.200 -91.000