============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 3 0.840 -9.411 -9.124 57.815 -99.200 -91.000 TYR 6 0.840 -10.429 0.177 62.697 -99.200 -91.000 TYR 15 0.840 -4.109 -13.613 59.961 -99.200 -91.000 TYR 18 0.840 -5.141 -19.904 61.556 -99.200 -91.000 TYR 23 0.840 -2.496 -21.837 55.270 -99.200 -91.000 PHE 36 1.000 11.871 1.748 76.294 -99.200 -91.000 TYR 43 0.840 10.498 -10.333 59.582 -99.200 -91.000 PHE 51 1.000 11.739 -14.769 51.797 -99.200 -91.000 PHE 60 1.000 9.682 -4.605 54.708 -99.200 -91.000 HIS 66 0.900 3.139 7.723 61.603 -99.200 -91.000 TRP 70 1.040 -6.160 2.098 66.071 -99.200 -91.000 TRP6 70 1.020 -7.947 1.896 67.608 -99.200 -91.000 TRP 78 1.040 -7.870 -8.676 52.242 -99.200 -91.000 TRP6 78 1.020 -9.630 -10.029 53.079 -99.200 -91.000 HIS 81 0.900 -8.038 -14.261 53.644 -99.200 -91.000 PHE 96 1.000 6.356 -10.402 42.196 -99.200 -91.000 TRP 98 1.040 4.742 -11.985 47.966 -99.200 -91.000 TRP6 98 1.020 3.439 -10.141 47.275 -99.200 -91.000 TYR 109 0.840 -2.829 -1.750 66.859 -99.200 -91.000 TYR 111 0.840 -0.248 5.360 75.642 -99.200 -91.000 PHE 113 1.000 -6.797 -1.480 69.851 -99.200 -91.000 PHE 118 1.000 -7.948 10.182 67.718 -99.200 -91.000 TRP 119 1.040 1.808 7.103 71.770 -99.200 -91.000 TRP6 119 1.020 2.705 8.787 73.165 -99.200 -91.000 PHE 142 1.000 12.681 3.784 58.801 -99.200 -91.000 PHE 144 1.000 15.876 10.931 52.378 -99.200 -91.000 TRP 146 1.040 17.053 11.359 62.465 -99.200 -91.000 TRP6 146 1.020 18.028 12.425 64.343 -99.200 -91.000 TYR 160 0.840 12.482 13.120 70.406 -99.200 -91.000 PHE 166 1.000 17.632 3.513 60.697 -99.200 -91.000 HIS 179 0.900 20.710 -1.420 54.956 -99.200 -91.000 HIS 181 0.900 14.962 -10.172 53.094 -99.200 -91.000 TYR 188 0.840 9.233 0.205 52.681 -99.200 -91.000 HIS 192 0.900 2.804 5.291 57.018 -99.200 -91.000 PHE 194 1.000 -7.175 11.386 58.162 -99.200 -91.000 TYR 200 0.840 5.734 9.605 42.978 -99.200 -91.000 TRP 202 1.040 14.442 12.025 46.201 -99.200 -91.000 TRP6 202 1.020 15.034 10.118 47.417 -99.200 -91.000 HIS 204 0.900 15.111 15.286 50.597 -99.200 -91.000 HIS 216 0.900 2.526 10.417 38.513 -99.200 -91.000 PHE 234 1.000 -14.602 4.240 51.606 -99.200 -91.000 TYR 237 0.840 -6.205 5.450 47.310 -99.200 -91.000 TYR 248 0.840 3.001 17.074 56.149 -99.200 -91.000 TYR 249 0.840 9.221 20.967 51.334 -99.200 -91.000 TYR 257 0.840 17.365 3.723 55.529 -99.200 -91.000 HIS 259 0.900 13.683 5.873 45.250 -99.200 -91.000 TYR 267 0.840 4.902 3.498 44.662 -99.200 -91.000 TYR 269 0.840 -0.935 1.612 48.584 -99.200 -91.000 TRP 278 1.040 -7.608 14.885 66.294 -99.200 -91.000 TRP6 278 1.020 -5.353 14.203 66.513 -99.200 -91.000 PHE 281 1.000 -5.032 10.252 62.170 -99.200 -91.000 HIS 282 0.900 -12.673 4.230 64.924 -99.200 -91.000 TYR 287 0.840 -17.646 2.806 55.237 -99.200 -91.000 TRP 296 1.040 -5.097 -8.972 47.242 -99.200 -91.000 TRP6 296 1.020 -2.844 -9.396 47.854 -99.200 -91.000 PHE 310 1.000 14.581 -6.055 41.305 -99.200 -91.000