============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. TYR 3 0.840 3.248 -50.828 1.597 -99.200 -91.000 PHE 7 1.000 6.669 -48.105 5.009 -99.200 -91.000 PHE 35 1.000 16.379 -30.411 5.096 -99.200 -91.000 TRP 41 1.040 9.993 -41.809 7.588 -99.200 -91.000 TRP6 41 1.020 9.944 -44.160 7.387 -99.200 -91.000 PHE 42 1.000 1.010 -37.777 4.510 -99.200 -91.000 TYR 51 0.840 9.141 -14.573 0.115 -99.200 -91.000 PHE 61 1.000 0.045 -2.692 14.466 -99.200 -91.000 TRP 66 1.040 -9.552 -11.746 15.946 -99.200 -91.000 TRP6 66 1.020 -8.481 -13.843 15.802 -99.200 -91.000 PHE 67 1.000 -5.068 -15.566 20.805 -99.200 -91.000 PHE 68 1.000 -3.224 -10.886 23.867 -99.200 -91.000 TRP 73 1.040 -15.994 -8.098 25.176 -99.200 -91.000 TRP6 73 1.020 -16.420 -7.570 27.434 -99.200 -91.000 PHE 74 1.000 -12.463 -16.140 25.572 -99.200 -91.000 TRP 75 1.040 -11.763 -9.412 33.140 -99.200 -91.000 TRP6 75 1.020 -11.298 -7.121 32.821 -99.200 -91.000 TYR 76 0.840 -19.031 -7.761 32.247 -99.200 -91.000 TRP 80 1.040 -9.019 -11.385 35.029 -99.200 -91.000 TRP6 80 1.020 -7.199 -11.722 33.569 -99.200 -91.000 PHE 85 1.000 -7.963 -18.893 28.930 -99.200 -91.000 PHE 90 1.000 -13.284 -26.826 23.564 -99.200 -91.000 PHE 91 1.000 -20.195 -24.373 28.174 -99.200 -91.000 PHE 92 1.000 -14.694 -18.258 29.553 -99.200 -91.000 TYR 101 0.840 -28.991 0.964 20.046 -99.200 -91.000 PHE 105 1.000 -19.408 2.391 13.849 -99.200 -91.000 TRP 114 1.040 -19.400 -9.264 16.630 -99.200 -91.000 TRP6 114 1.020 -20.821 -8.134 15.122 -99.200 -91.000 PHE 119 1.000 -14.650 -1.592 12.329 -99.200 -91.000 PHE 120 1.000 -8.278 -3.418 15.255 -99.200 -91.000 PHE 122 1.000 -12.901 -5.247 5.953 -99.200 -91.000 TRP 126 1.040 -10.075 -7.388 3.141 -99.200 -91.000 TRP6 126 1.020 -10.099 -7.708 0.806 -99.200 -91.000 TRP 128 1.040 -2.049 -15.164 4.504 -99.200 -91.000 TRP6 128 1.020 -0.559 -14.876 6.307 -99.200 -91.000 TRP 129 1.040 -6.204 -11.633 -2.510 -99.200 -91.000 TRP6 129 1.020 -7.161 -9.893 -3.768 -99.200 -91.000 TYR 133 0.840 -2.736 -9.790 -6.842 -99.200 -91.000 HIS 144 0.900 -5.597 -19.755 -12.251 -99.200 -91.000 TRP 147 1.040 -9.888 -13.831 -9.322 -99.200 -91.000 TRP6 147 1.020 -8.926 -11.682 -9.240 -99.200 -91.000 PHE 149 1.000 -7.410 -15.320 1.457 -99.200 -91.000 TRP 154 1.040 -19.548 -14.137 -1.751 -99.200 -91.000 TRP6 154 1.020 -20.297 -11.930 -2.083 -99.200 -91.000 TRP 156 1.040 -13.840 -12.096 5.944 -99.200 -91.000 TRP6 156 1.020 -13.734 -11.241 8.148 -99.200 -91.000 PHE 161 1.000 -16.578 -7.023 9.213 -99.200 -91.000 TRP 170 1.040 -23.408 -2.892 12.886 -99.200 -91.000 TRP6 170 1.020 -21.149 -3.455 12.504 -99.200 -91.000 TYR 176 0.840 -15.068 -12.038 16.591 -99.200 -91.000 PHE 179 1.000 -18.745 -26.372 23.505 -99.200 -91.000 HIS 181 0.900 -18.070 -20.804 15.255 -99.200 -91.000 TRP 184 1.040 -24.793 -16.509 14.053 -99.200 -91.000 TRP6 184 1.020 -24.197 -16.901 11.811 -99.200 -91.000 PHE 188 1.000 -28.327 -17.360 8.648 -99.200 -91.000 HIS 192 0.900 -32.916 -16.145 7.980 -99.200 -91.000 PHE 196 1.000 -30.865 -30.068 5.888 -99.200 -91.000 TYR 197 0.840 -37.418 -27.742 2.732 -99.200 -91.000 PHE 200 1.000 -29.122 -18.836 -3.715 -99.200 -91.000 HIS 201 0.900 -26.709 -25.146 4.031 -99.200 -91.000 PHE 207 1.000 -21.021 -25.876 -6.742 -99.200 -91.000 TYR 209 0.840 -21.663 -34.292 0.929 -99.200 -91.000 PHE 215 1.000 -6.755 -32.739 -3.078 -99.200 -91.000 HIS 218 0.900 -5.630 -34.319 -8.884 -99.200 -91.000 PHE 228 1.000 3.838 -46.459 -15.830 -99.200 -91.000 PHE 250 1.000 -9.871 -46.571 -13.108 -99.200 -91.000 TRP 251 1.040 -11.442 -41.301 -13.516 -99.200 -91.000 TRP6 251 1.020 -12.169 -42.635 -11.711 -99.200 -91.000 TRP 253 1.040 -11.129 -47.534 -21.981 -99.200 -91.000 TRP6 253 1.020 -9.444 -49.175 -21.763 -99.200 -91.000 PHE 257 1.000 -16.983 -36.528 -18.095 -99.200 -91.000 HIS 265 0.900 -4.032 -30.909 -11.366 -99.200 -91.000 TRP 267 1.040 -13.202 -30.764 -15.190 -99.200 -91.000 TRP6 267 1.020 -15.504 -31.242 -15.365 -99.200 -91.000 TRP 270 1.040 -12.996 -23.654 -13.199 -99.200 -91.000 TRP6 270 1.020 -14.172 -21.615 -13.129 -99.200 -91.000 TRP 293 1.040 -33.983 -19.333 3.256 -99.200 -91.000 TRP6 293 1.020 -33.787 -18.638 1.003 -99.200 -91.000 TYR 294 0.840 -43.072 -25.179 4.612 -99.200 -91.000 TRP 296 1.040 -38.089 -18.851 -2.469 -99.200 -91.000 TRP6 296 1.020 -36.666 -19.857 -4.056 -99.200 -91.000 HIS 300 0.900 -41.554 -20.349 -6.516 -99.200 -91.000