============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 3 0.900 -11.313 26.495 7.377 -99.200 -91.000 TYR 7 0.840 -6.891 12.652 14.051 -99.200 -91.000 PHE 8 1.000 -1.019 13.430 7.230 -99.200 -91.000 TYR 22 0.840 -0.718 3.997 16.154 -99.200 -91.000 TYR 27 0.840 -0.252 16.697 10.419 -99.200 -91.000 PHE 33 1.000 -5.734 18.294 15.734 -99.200 -91.000 PHE 36 1.000 -0.666 6.519 21.494 -99.200 -91.000 TYR 45 0.840 -4.103 10.433 19.758 -99.200 -91.000 TRP 51 1.040 -5.521 25.804 18.105 -99.200 -91.000 TRP6 51 1.020 -6.158 23.667 17.337 -99.200 -91.000 TYR 59 0.840 -9.749 15.467 22.509 -99.200 -91.000 TRP 60 1.040 -6.393 15.787 26.785 -99.200 -91.000 TRP6 60 1.020 -5.262 16.376 24.814 -99.200 -91.000 TRP 73 1.040 -7.156 -2.128 11.779 -99.200 -91.000 TRP6 73 1.020 -5.875 -1.212 10.024 -99.200 -91.000 PHE 74 1.000 -1.976 1.406 11.707 -99.200 -91.000 TYR 84 0.840 -2.838 -9.858 2.621 -99.200 -91.000 TYR 85 0.840 2.831 -6.644 -0.675 -99.200 -91.000 HIS 93 0.900 8.563 -5.981 6.330 -99.200 -91.000 TRP 107 1.040 -16.948 27.215 7.187 -99.200 -91.000 TRP6 107 1.020 -15.921 27.019 9.313 -99.200 -91.000 TYR 113 0.840 -9.233 13.804 1.067 -99.200 -91.000 PHE 116 1.000 -5.716 1.951 5.630 -99.200 -91.000 TYR 118 0.840 3.681 -3.676 3.632 -99.200 -91.000 TYR 123 0.840 -2.345 -2.949 0.654 -99.200 -91.000 TRP 133 1.040 -12.808 -0.189 0.184 -99.200 -91.000 TRP6 133 1.020 -11.758 0.944 1.967 -99.200 -91.000 TRP 147 1.040 -10.390 -4.197 4.587 -99.200 -91.000 TRP6 147 1.020 -9.128 -2.199 4.636 -99.200 -91.000 HIS 155 0.900 -16.045 2.303 12.007 -99.200 -91.000 TYR 156 0.840 -12.330 2.647 7.570 -99.200 -91.000 TYR 159 0.840 -13.335 9.681 11.771 -99.200 -91.000 TRP 167 1.040 -15.093 15.349 17.839 -99.200 -91.000 TRP6 167 1.020 -14.502 15.998 20.028 -99.200 -91.000 HIS 169 0.900 -18.500 22.493 11.221 -99.200 -91.000 TYR 171 0.840 -10.465 19.109 17.140 -99.200 -91.000 HIS 188 0.900 19.178 38.690 3.396 -99.200 -91.000 HIS 191 0.900 27.480 41.284 -5.297 -99.200 -91.000 HIS 192 0.900 27.193 34.905 -1.499 -99.200 -91.000 TRP 204 1.040 19.651 34.393 1.402 -99.200 -91.000 TRP6 204 1.020 19.665 32.513 2.816 -99.200 -91.000 PHE 208 1.000 9.033 31.603 3.902 -99.200 -91.000 TYR 209 0.840 2.623 29.183 9.980 -99.200 -91.000 TRP 217 1.040 16.919 35.965 -8.342 -99.200 -91.000 TRP6 217 1.020 17.388 38.240 -8.031 -99.200 -91.000 PHE 241 1.000 7.592 26.183 7.181 -99.200 -91.000 TRP 244 1.040 19.365 29.620 -0.407 -99.200 -91.000 TRP6 244 1.020 20.026 28.820 -2.529 -99.200 -91.000 TYR 257 0.840 20.447 40.372 -13.861 -99.200 -91.000 TYR 262 0.840 4.891 37.210 -6.679 -99.200 -91.000 HIS 263 0.900 3.737 33.805 3.339 -99.200 -91.000 TRP 274 1.040 24.266 43.543 -3.299 -99.200 -91.000 TRP6 274 1.020 26.049 44.755 -4.264 -99.200 -91.000