============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 12 1.040 2.833 20.085 3.652 -99.200 -91.000 TRP6 12 1.020 3.665 19.256 1.598 -99.200 -91.000 TRP 14 1.040 8.815 17.480 4.882 -99.200 -91.000 TRP6 14 1.020 7.618 15.627 4.042 -99.200 -91.000 TYR 20 0.840 17.955 33.881 19.902 -99.200 -91.000 HIS 24 0.900 8.374 30.319 12.929 -99.200 -91.000 TRP 35 1.040 22.129 14.922 12.939 -99.200 -91.000 TRP6 35 1.020 23.826 16.571 13.133 -99.200 -91.000 HIS 41 0.900 18.244 33.216 6.048 -99.200 -91.000 PHE 43 1.000 19.806 28.242 12.966 -99.200 -91.000 HIS 47 0.900 19.933 35.321 17.269 -99.200 -91.000 TYR 51 0.840 18.951 29.809 17.581 -99.200 -91.000 HIS 58 0.900 -2.633 22.256 11.190 -99.200 -91.000 TYR 63 0.840 -0.387 20.159 24.869 -99.200 -91.000 HIS 78 0.900 29.068 24.690 3.023 -99.200 -91.000 TYR 81 0.840 24.803 32.913 5.045 -99.200 -91.000 PHE 101 1.000 12.208 9.540 12.225 -99.200 -91.000 TYR 104 0.840 -0.359 13.839 13.829 -99.200 -91.000 PHE 117 1.000 14.624 17.396 -6.895 -99.200 -91.000 HIS 122 0.900 2.733 23.116 -10.918 -99.200 -91.000 TRP 128 1.040 3.398 27.208 11.499 -99.200 -91.000 TRP6 128 1.020 5.007 25.479 11.604 -99.200 -91.000 HIS 130 0.900 5.685 38.774 8.894 -99.200 -91.000 TYR 159 0.840 14.707 37.940 -6.912 -99.200 -91.000 HIS 168 0.900 17.069 40.973 -3.816 -99.200 -91.000 PHE 169 1.000 24.821 35.667 -9.172 -99.200 -91.000 TYR 179 0.840 2.749 30.647 -8.827 -99.200 -91.000 TRP 202 1.040 5.475 14.355 -1.264 -99.200 -91.000 TRP6 202 1.020 4.757 16.265 -2.470 -99.200 -91.000 TYR 203 0.840 13.609 12.183 -3.267 -99.200 -91.000 TRP 210 1.040 18.253 35.254 -1.438 -99.200 -91.000 TRP6 210 1.020 18.574 36.099 -3.597 -99.200 -91.000 TYR 223 0.840 12.345 28.034 -2.358 -99.200 -91.000 TYR 229 0.840 25.329 23.630 0.123 -99.200 -91.000 TRP 232 1.040 29.156 20.618 4.834 -99.200 -91.000 TRP6 232 1.020 27.254 21.454 5.954 -99.200 -91.000