============================================================================= 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 3 1.000 28.276 11.647 -3.383 -99.200 -91.000 HIS 17 0.900 13.483 -6.525 -12.755 -99.200 -91.000 PHE 28 1.000 6.599 2.742 3.596 -99.200 -91.000 PHE 32 1.000 12.452 -2.833 -2.729 -99.200 -91.000 HIS 35 0.900 17.811 2.296 -14.258 -99.200 -91.000 TRP 41 1.040 35.006 8.179 2.045 -99.200 -91.000 TRP6 41 1.020 35.859 7.467 4.145 -99.200 -91.000 TRP 46 1.040 32.548 10.775 -0.518 -99.200 -91.000 TRP6 46 1.020 30.861 9.180 0.023 -99.200 -91.000 PHE 54 1.000 16.576 -2.997 -6.222 -99.200 -91.000 HIS 60 0.900 35.542 -9.103 4.697 -99.200 -91.000 HIS 67 0.900 30.368 -8.405 12.169 -99.200 -91.000 TYR 68 0.840 31.551 -4.022 16.007 -99.200 -91.000 PHE 73 1.000 16.084 4.726 8.467 -99.200 -91.000 PHE 79 1.000 4.142 13.664 -2.270 -99.200 -91.000 PHE 89 1.000 6.671 18.282 2.157 -99.200 -91.000 TRP 92 1.040 16.709 22.092 -1.116 -99.200 -91.000 TRP6 92 1.020 14.417 22.568 -1.556 -99.200 -91.000 PHE 110 1.000 26.065 13.066 2.630 -99.200 -91.000 TRP 129 1.040 10.045 1.913 -12.323 -99.200 -91.000 TRP6 129 1.020 9.263 -0.148 -11.425 -99.200 -91.000 TYR 139 0.840 10.158 5.849 2.183 -99.200 -91.000 PHE 162 1.000 22.200 0.745 0.190 -99.200 -91.000 PHE 182 1.000 7.387 -2.225 26.402 -99.200 -91.000 TRP 186 1.040 19.987 6.828 25.952 -99.200 -91.000 TRP6 186 1.020 19.292 4.815 24.886 -99.200 -91.000 TYR 193 0.840 22.286 12.712 15.887 -99.200 -91.000 TYR 199 0.840 14.240 4.004 13.237 -99.200 -91.000 TRP 219 1.040 8.089 4.831 20.652 -99.200 -91.000 TRP6 219 1.020 9.053 2.818 21.465 -99.200 -91.000 TYR 221 0.840 13.665 10.683 28.301 -99.200 -91.000 HIS 225 0.900 5.018 7.620 33.377 -99.200 -91.000 PHE 236 1.000 2.876 18.358 15.039 -99.200 -91.000 TYR 238 0.840 -6.555 22.639 17.079 -99.200 -91.000 TRP 239 1.040 -3.146 21.310 24.467 -99.200 -91.000 TRP6 239 1.020 -2.382 19.758 26.097 -99.200 -91.000 HIS 241 0.900 -0.831 24.809 28.265 -99.200 -91.000 TRP 273 1.040 -2.769 27.880 8.013 -99.200 -91.000 TRP6 273 1.020 -3.375 25.822 9.026 -99.200 -91.000 PHE 276 1.000 -4.078 26.591 15.184 -99.200 -91.000 PHE 301 1.000 -2.210 16.658 14.245 -99.200 -91.000 HIS 313 0.900 -9.372 4.794 17.868 -99.200 -91.000 TYR 317 0.840 -0.266 6.799 31.634 -99.200 -91.000 HIS 323 0.900 -12.965 8.279 22.085 -99.200 -91.000 PHE 337 1.000 -1.542 21.069 10.314 -99.200 -91.000 TYR 346 0.840 -0.442 14.123 -4.844 -99.200 -91.000 HIS 351 0.900 4.792 26.568 -0.205 -99.200 -91.000 TRP 353 1.040 7.767 24.569 2.477 -99.200 -91.000 TRP6 353 1.020 5.877 23.977 3.795 -99.200 -91.000 PHE 355 1.000 15.612 19.398 -6.251 -99.200 -91.000