============================================================================= 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 12 1.000 26.201 -15.441 13.784 -99.200 -91.000 TRP 16 1.040 32.022 -15.613 12.659 -99.200 -91.000 TRP6 16 1.020 33.105 -17.689 12.949 -99.200 -91.000 TYR 32 0.840 54.025 -7.198 15.855 -99.200 -91.000 PHE 39 1.000 55.671 3.040 24.288 -99.200 -91.000 HIS 43 0.900 66.293 10.833 32.355 -99.200 -91.000 TYR 56 0.840 60.511 14.197 51.137 -99.200 -91.000 PHE 61 1.000 57.969 15.680 55.500 -99.200 -91.000 TYR 64 0.840 57.864 26.060 51.763 -99.200 -91.000 TYR 76 0.840 83.596 32.496 54.297 -99.200 -91.000 PHE 79 1.000 77.751 24.482 54.764 -99.200 -91.000 PHE 91 1.000 80.663 24.215 39.028 -99.200 -91.000 TYR 92 0.840 83.038 31.536 44.926 -99.200 -91.000 PHE 99 1.000 88.097 46.003 24.009 -99.200 -91.000 HIS 114 0.900 77.013 20.953 50.944 -99.200 -91.000 TRP 119 1.040 66.035 22.288 53.496 -99.200 -91.000 TRP6 119 1.020 63.823 22.699 52.830 -99.200 -91.000 PHE 120 1.000 71.368 26.261 58.536 -99.200 -91.000 PHE 134 1.000 58.213 26.000 60.004 -99.200 -91.000 PHE 137 1.000 57.706 17.899 49.008 -99.200 -91.000 PHE 143 1.000 73.668 23.618 38.997 -99.200 -91.000 HIS 153 0.900 82.414 10.848 42.201 -99.200 -91.000 TYR 157 0.840 74.771 17.430 43.057 -99.200 -91.000 HIS 158 0.900 68.131 16.563 38.834 -99.200 -91.000 PHE 185 1.000 60.963 6.172 46.421 -99.200 -91.000 PHE 187 1.000 65.790 1.109 49.294 -99.200 -91.000 PHE 190 1.000 64.002 1.503 56.165 -99.200 -91.000 PHE 192 1.000 67.490 4.933 60.988 -99.200 -91.000 TYR 201 0.840 75.758 20.955 57.750 -99.200 -91.000 TYR 202 0.840 73.408 17.663 59.632 -99.200 -91.000 TYR 211 0.840 75.167 2.349 55.332 -99.200 -91.000 TYR 213 0.840 67.823 -6.781 52.602 -99.200 -91.000 HIS 214 0.900 64.559 -2.891 46.714 -99.200 -91.000 TRP 220 1.040 71.603 -4.657 55.258 -99.200 -91.000 TRP6 220 1.020 70.008 -3.422 56.469 -99.200 -91.000 PHE 226 1.000 68.594 10.614 60.555 -99.200 -91.000 TYR 229 0.840 69.788 22.124 59.126 -99.200 -91.000 TYR 237 0.840 71.318 31.513 58.103 -99.200 -91.000 PHE 260 1.000 69.064 3.396 34.464 -99.200 -91.000 TYR 268 0.840 73.590 14.653 31.227 -99.200 -91.000 PHE 271 1.000 75.317 13.918 25.358 -99.200 -91.000 TYR 272 0.840 77.281 7.580 27.705 -99.200 -91.000 HIS 274 0.900 68.257 4.409 20.486 -99.200 -91.000 TYR 297 0.840 50.790 -5.891 -2.263 -99.200 -91.000 TYR 317 0.840 61.847 -16.950 13.693 -99.200 -91.000 TYR 319 0.840 68.496 -16.030 20.117 -99.200 -91.000 PHE 329 1.000 74.555 -22.345 12.691 -99.200 -91.000 PHE 332 1.000 72.550 -18.461 15.948 -99.200 -91.000 TYR 347 0.840 65.052 -18.025 3.115 -99.200 -91.000 PHE 353 1.000 54.842 -8.848 -2.073 -99.200 -91.000