============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 46.913 1.050 48.587 -99.200 -91.000 PHE 2 1.000 38.731 4.316 47.049 -99.200 -91.000 TYR 12 0.840 39.627 11.027 57.933 -99.200 -91.000 TYR 17 0.840 25.982 17.814 62.118 -99.200 -91.000 PHE 22 1.000 23.946 10.194 68.331 -99.200 -91.000 PHE 25 1.000 16.210 10.061 66.983 -99.200 -91.000 TRP 26 1.040 20.121 7.172 68.538 -99.200 -91.000 TRP6 26 1.020 18.923 5.625 67.201 -99.200 -91.000 PHE 36 1.000 4.245 -0.725 71.083 -99.200 -91.000 PHE 42 1.000 13.993 -17.640 70.588 -99.200 -91.000 HIS 48 0.900 15.650 -32.302 53.733 -99.200 -91.000 TYR 55 0.840 14.996 -23.918 68.240 -99.200 -91.000 PHE 59 1.000 13.477 -9.308 66.850 -99.200 -91.000 TYR 62 0.840 10.162 2.581 65.154 -99.200 -91.000 TRP 70 1.040 16.466 -18.242 58.987 -99.200 -91.000 TRP6 70 1.020 14.348 -19.294 58.780 -99.200 -91.000 TYR 87 0.840 22.609 -7.017 64.298 -99.200 -91.000 TYR 90 0.840 21.058 -0.971 50.491 -99.200 -91.000 PHE 96 1.000 15.784 -21.053 51.177 -99.200 -91.000 HIS 98 0.900 20.422 -23.681 52.644 -99.200 -91.000 TRP 100 1.040 21.774 -17.067 57.529 -99.200 -91.000 TRP6 100 1.020 22.959 -15.074 57.028 -99.200 -91.000 PHE 102 1.000 32.922 -19.154 60.387 -99.200 -91.000 TRP 103 1.040 29.708 -16.577 63.358 -99.200 -91.000 TRP6 103 1.020 31.811 -16.500 64.429 -99.200 -91.000 TYR 108 0.840 31.236 -18.569 69.100 -99.200 -91.000 PHE 111 1.000 17.786 -13.412 67.206 -99.200 -91.000 TRP 122 1.040 22.775 -9.673 49.262 -99.200 -91.000 TRP6 122 1.020 23.538 -11.240 50.834 -99.200 -91.000 TYR 130 0.840 5.109 -3.839 60.023 -99.200 -91.000 TYR 139 0.840 18.023 7.492 43.068 -99.200 -91.000 PHE 142 1.000 15.335 -1.046 51.214 -99.200 -91.000 TYR 153 0.840 17.634 7.511 57.339 -99.200 -91.000 TYR 154 0.840 15.169 0.640 56.068 -99.200 -91.000 TYR 155 0.840 19.796 2.106 57.190 -99.200 -91.000 PHE 159 1.000 21.180 2.154 62.824 -99.200 -91.000 PHE 172 1.000 17.067 -21.284 72.385 -99.200 -91.000 PHE 210 1.000 26.010 1.575 53.277 -99.200 -91.000 HIS 213 0.900 33.539 11.236 57.621 -99.200 -91.000 PHE 214 1.000 25.293 7.957 56.748 -99.200 -91.000 HIS 224 0.900 23.217 2.994 43.407 -99.200 -91.000 TYR 226 0.840 28.297 5.199 52.176 -99.200 -91.000 PHE 232 1.000 16.157 13.088 49.046 -99.200 -91.000 HIS 236 0.900 13.814 16.099 46.797 -99.200 -91.000 PHE 244 1.000 25.206 15.325 53.719 -99.200 -91.000 TYR 249 0.840 19.525 13.329 65.328 -99.200 -91.000 PHE 250 1.000 18.887 7.714 62.125 -99.200 -91.000 PHE 255 1.000 24.444 5.068 66.596 -99.200 -91.000 PHE 265 1.000 35.626 -1.277 64.263 -99.200 -91.000 PHE 280 1.000 42.164 2.515 58.860 -99.200 -91.000 TYR 283 0.840 40.580 0.568 64.849 -99.200 -91.000 TYR 285 0.840 36.364 10.646 66.172 -99.200 -91.000 TYR 286 0.840 34.262 0.200 69.343 -99.200 -91.000 TYR 295 0.840 42.049 -8.688 55.740 -99.200 -91.000 TYR 297 0.840 48.454 -5.288 48.006 -99.200 -91.000 HIS 300 0.900 31.766 -3.970 50.789 -99.200 -91.000 PHE 306 1.000 43.688 -15.825 53.935 -99.200 -91.000 PHE 314 1.000 38.362 -9.704 69.285 -99.200 -91.000 PHE 319 1.000 33.251 -13.983 74.381 -99.200 -91.000