============================================================================= 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. TYR 1 0.840 -0.519 13.093 25.720 -99.200 -91.000 TRP 18 1.040 16.014 19.953 16.919 -99.200 -91.000 TRP6 18 1.020 15.254 21.006 18.907 -99.200 -91.000 PHE 19 1.000 9.002 18.930 21.795 -99.200 -91.000 PHE 23 1.000 8.414 16.034 25.999 -99.200 -91.000 HIS 36 0.900 18.745 -0.499 40.019 -99.200 -91.000 TYR 42 0.840 26.520 4.607 40.894 -99.200 -91.000 TRP 44 1.040 27.306 10.956 31.717 -99.200 -91.000 TRP6 44 1.020 25.795 12.478 32.732 -99.200 -91.000 TRP 45 1.040 24.803 11.833 39.112 -99.200 -91.000 TRP6 45 1.020 25.007 10.974 41.314 -99.200 -91.000 PHE 65 1.000 13.653 9.639 48.101 -99.200 -91.000 TYR 99 0.840 10.449 49.134 34.003 -99.200 -91.000 TYR 100 0.840 10.695 40.914 29.920 -99.200 -91.000 HIS 107 0.900 4.248 33.109 33.036 -99.200 -91.000 PHE 109 1.000 3.996 24.403 39.166 -99.200 -91.000 PHE 120 1.000 17.824 42.992 42.619 -99.200 -91.000 HIS 130 0.900 7.583 24.213 41.643 -99.200 -91.000 HIS 131 0.900 15.828 29.850 43.867 -99.200 -91.000 PHE 132 1.000 15.046 23.817 38.568 -99.200 -91.000 TYR 134 0.840 25.033 24.296 41.797 -99.200 -91.000 PHE 138 1.000 20.134 26.962 50.520 -99.200 -91.000 PHE 151 1.000 25.073 19.668 38.722 -99.200 -91.000 TRP 158 1.040 24.719 20.852 51.775 -99.200 -91.000 TRP6 158 1.020 22.873 21.864 50.678 -99.200 -91.000 HIS 170 0.900 34.818 23.562 54.681 -99.200 -91.000 TYR 172 0.840 33.404 22.059 44.281 -99.200 -91.000 TYR 189 0.840 16.929 18.238 37.016 -99.200 -91.000 HIS 190 0.900 15.767 9.637 38.510 -99.200 -91.000 PHE 193 1.000 14.121 15.437 33.015 -99.200 -91.000 TYR 196 0.840 15.019 13.684 28.531 -99.200 -91.000 PHE 198 1.000 26.648 15.275 28.461 -99.200 -91.000 TRP 201 1.040 15.805 17.499 25.566 -99.200 -91.000 TRP6 201 1.020 14.425 18.693 24.039 -99.200 -91.000 HIS 205 0.900 27.297 19.830 21.038 -99.200 -91.000 TYR 208 0.840 28.939 19.206 35.262 -99.200 -91.000 PHE 218 1.000 11.744 19.933 37.144 -99.200 -91.000 HIS 221 0.900 10.176 15.660 29.909 -99.200 -91.000 TYR 229 0.840 9.331 35.945 31.433 -99.200 -91.000 PHE 231 1.000 17.306 30.418 30.766 -99.200 -91.000 TRP 239 1.040 27.689 36.126 28.125 -99.200 -91.000 TRP6 239 1.020 25.893 34.612 27.893 -99.200 -91.000 HIS 240 0.900 28.877 42.116 33.655 -99.200 -91.000 HIS 241 0.900 25.172 35.871 38.066 -99.200 -91.000 TYR 242 0.840 18.032 38.983 38.801 -99.200 -91.000 TRP 243 1.040 22.473 38.658 42.347 -99.200 -91.000 TRP6 243 1.020 21.934 36.930 40.820 -99.200 -91.000 HIS 249 0.900 28.027 23.859 33.018 -99.200 -91.000 PHE 253 1.000 23.982 21.693 20.771 -99.200 -91.000 PHE 270 1.000 7.967 36.875 26.943 -99.200 -91.000