============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 6 0.840 22.512 -14.692 -1.294 -99.200 -91.000 PHE 7 1.000 22.716 -9.127 3.151 -99.200 -91.000 TRP 13 1.040 22.196 0.113 11.089 -99.200 -91.000 TRP6 13 1.020 21.237 -0.400 13.165 -99.200 -91.000 HIS 24 0.900 -1.781 6.907 17.855 -99.200 -91.000 TYR 31 0.840 6.985 12.417 22.422 -99.200 -91.000 TYR 35 0.840 3.199 10.165 11.919 -99.200 -91.000 TRP 39 1.040 9.749 -4.650 11.569 -99.200 -91.000 TRP6 39 1.020 11.903 -4.410 12.468 -99.200 -91.000 TYR 42 0.840 11.298 -9.229 13.445 -99.200 -91.000 PHE 61 1.000 14.687 11.661 9.055 -99.200 -91.000 HIS 73 0.900 24.637 2.764 27.881 -99.200 -91.000 PHE 89 1.000 14.862 10.687 2.804 -99.200 -91.000 TYR 90 0.840 8.614 5.362 7.407 -99.200 -91.000 TYR 95 0.840 4.860 2.554 22.489 -99.200 -91.000 TYR 98 0.840 4.876 2.074 32.307 -99.200 -91.000 TYR 104 0.840 7.072 6.687 35.233 -99.200 -91.000 TYR 120 0.840 17.040 0.755 37.497 -99.200 -91.000 TYR 131 0.840 27.919 4.220 24.189 -99.200 -91.000 PHE 137 1.000 28.779 10.135 18.875 -99.200 -91.000 HIS 139 0.900 20.807 14.771 24.575 -99.200 -91.000 HIS 153 0.900 10.263 1.062 38.569 -99.200 -91.000 PHE 160 1.000 11.951 12.524 22.656 -99.200 -91.000 TYR 168 0.840 13.620 23.201 23.426 -99.200 -91.000 PHE 172 1.000 21.159 28.569 22.499 -99.200 -91.000 TRP 176 1.040 16.284 21.297 31.534 -99.200 -91.000 TRP6 176 1.020 14.241 22.475 31.383 -99.200 -91.000 TYR 184 0.840 31.442 33.985 26.474 -99.200 -91.000 PHE 187 1.000 25.001 24.600 23.189 -99.200 -91.000 TRP 194 1.040 23.861 24.241 33.956 -99.200 -91.000 TRP6 194 1.020 24.993 25.722 35.390 -99.200 -91.000 PHE 196 1.000 22.635 13.366 35.527 -99.200 -91.000 TRP 201 1.040 15.602 21.368 41.417 -99.200 -91.000 TRP6 201 1.020 13.507 21.986 40.554 -99.200 -91.000 TYR 206 0.840 8.480 11.874 43.083 -99.200 -91.000 TYR 211 0.840 17.200 27.851 37.364 -99.200 -91.000 TYR 220 0.840 25.063 34.707 31.881 -99.200 -91.000 TYR 227 0.840 18.738 31.067 42.773 -99.200 -91.000 TYR 240 0.840 21.225 21.442 46.836 -99.200 -91.000 TRP 247 1.040 23.017 22.708 38.328 -99.200 -91.000 TRP6 247 1.020 21.364 22.702 40.010 -99.200 -91.000 TRP 249 1.040 31.002 31.061 35.855 -99.200 -91.000 TRP6 249 1.020 28.889 31.941 35.255 -99.200 -91.000 PHE 257 1.000 27.155 13.416 31.783 -99.200 -91.000 HIS 261 0.900 27.156 4.499 36.068 -99.200 -91.000 PHE 264 1.000 23.367 9.835 40.157 -99.200 -91.000 PHE 268 1.000 21.656 -0.481 45.637 -99.200 -91.000 HIS 269 0.900 28.929 0.852 46.109 -99.200 -91.000