============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 4 1.000 -6.011 -4.320 -11.234 -99.200 -91.000 PHE 12 1.000 2.004 4.129 -16.925 -99.200 -91.000 TRP 16 1.040 4.558 7.168 -20.604 -99.200 -91.000 TRP6 16 1.020 6.129 7.392 -18.842 -99.200 -91.000 HIS 25 0.900 1.359 29.898 -5.297 -99.200 -91.000 PHE 29 1.000 -0.835 22.673 -0.752 -99.200 -91.000 PHE 40 1.000 17.511 14.826 -5.041 -99.200 -91.000 HIS 48 0.900 -5.766 22.242 -0.618 -99.200 -91.000 HIS 54 0.900 -3.522 18.014 8.848 -99.200 -91.000 TYR 55 0.840 -3.630 16.821 0.565 -99.200 -91.000 HIS 73 0.900 18.106 8.515 -11.914 -99.200 -91.000 PHE 86 1.000 -1.771 -2.120 -6.880 -99.200 -91.000 PHE 88 1.000 -2.195 -3.183 -1.316 -99.200 -91.000 PHE 94 1.000 -3.763 19.090 -4.636 -99.200 -91.000 PHE 96 1.000 2.894 23.470 -5.570 -99.200 -91.000 TYR 103 0.840 7.460 23.880 -3.801 -99.200 -91.000 TYR 108 0.840 0.624 12.788 7.837 -99.200 -91.000 PHE 115 1.000 14.834 2.048 10.006 -99.200 -91.000 HIS 117 0.900 5.495 1.415 13.155 -99.200 -91.000 PHE 124 1.000 7.447 -6.225 11.115 -99.200 -91.000 HIS 128 0.900 3.681 -7.883 11.823 -99.200 -91.000 PHE 131 1.000 -1.460 -7.553 6.042 -99.200 -91.000 TYR 132 0.840 3.347 -5.274 7.328 -99.200 -91.000 PHE 140 1.000 8.406 -4.621 -6.168 -99.200 -91.000 TYR 142 0.840 -0.547 -0.381 -11.081 -99.200 -91.000 HIS 144 0.900 8.364 -5.733 -11.713 -99.200 -91.000 TYR 150 0.840 10.006 1.277 -5.370 -99.200 -91.000 TYR 165 0.840 -4.583 -4.072 4.101 -99.200 -91.000 PHE 171 1.000 6.700 4.882 -7.270 -99.200 -91.000 PHE 173 1.000 17.737 6.162 -6.823 -99.200 -91.000 TRP 182 1.040 23.646 -1.080 -19.339 -99.200 -91.000 TRP6 182 1.020 22.111 -0.560 -21.067 -99.200 -91.000 TYR 189 0.840 16.387 -3.999 1.367 -99.200 -91.000 TYR 200 0.840 19.833 -2.373 -13.190 -99.200 -91.000 TRP 206 1.040 9.941 -10.095 -9.586 -99.200 -91.000 TRP6 206 1.020 7.923 -9.829 -8.283 -99.200 -91.000 TRP 207 1.040 19.044 -9.538 -4.533 -99.200 -91.000 TRP6 207 1.020 20.441 -11.469 -4.711 -99.200 -91.000 TYR 214 0.840 17.826 -13.171 5.998 -99.200 -91.000 TYR 220 0.840 19.766 -11.189 11.480 -99.200 -91.000 PHE 223 1.000 23.253 -11.163 0.794 -99.200 -91.000 PHE 224 1.000 24.678 -7.792 9.843 -99.200 -91.000 TYR 232 0.840 28.051 -2.180 -2.821 -99.200 -91.000 PHE 242 1.000 18.075 -18.953 4.133 -99.200 -91.000 HIS 245 0.900 13.642 -16.709 13.602 -99.200 -91.000 PHE 246 1.000 14.349 -16.367 8.380 -99.200 -91.000 PHE 266 1.000 10.266 -19.694 -7.534 -99.200 -91.000 HIS 279 0.900 7.781 -21.289 -1.930 -99.200 -91.000 TRP 281 1.040 6.663 -18.041 3.978 -99.200 -91.000 TRP6 281 1.020 6.493 -15.698 3.688 -99.200 -91.000 PHE 282 1.000 4.087 -14.946 -0.703 -99.200 -91.000 TRP 287 1.040 -2.127 -14.633 -3.802 -99.200 -91.000 TRP6 287 1.020 -0.201 -13.354 -3.271 -99.200 -91.000 TYR 291 0.840 -7.327 -4.858 -6.011 -99.200 -91.000 PHE 299 1.000 1.793 -1.648 14.109 -99.200 -91.000 PHE 303 1.000 -6.456 9.203 13.970 -99.200 -91.000 PHE 312 1.000 5.757 9.831 9.471 -99.200 -91.000 TYR 315 0.840 13.574 13.552 10.097 -99.200 -91.000 PHE 331 1.000 14.807 20.480 -12.611 -99.200 -91.000 PHE 334 1.000 8.010 18.554 -10.870 -99.200 -91.000