============================================================================= 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 53.856 -5.457 43.447 -99.200 -91.000 PHE 11 1.000 47.155 -6.752 42.964 -99.200 -91.000 PHE 17 1.000 51.926 -14.571 28.297 -99.200 -91.000 TYR 29 0.840 47.987 14.449 9.910 -99.200 -91.000 HIS 46 0.900 43.580 26.925 4.589 -99.200 -91.000 TYR 56 0.840 57.894 22.531 -7.318 -99.200 -91.000 TYR 70 0.840 74.354 8.072 -8.863 -99.200 -91.000 PHE 80 1.000 79.389 7.972 0.121 -99.200 -91.000 TYR 81 0.840 75.460 13.535 -3.806 -99.200 -91.000 TYR 85 0.840 67.722 10.982 -6.809 -99.200 -91.000 HIS 91 0.900 65.655 15.461 3.153 -99.200 -91.000 PHE 105 1.000 72.717 17.236 17.904 -99.200 -91.000 TYR 108 0.840 73.205 8.141 5.862 -99.200 -91.000 TYR 116 0.840 62.215 25.955 4.623 -99.200 -91.000 TYR 119 0.840 75.767 24.510 3.973 -99.200 -91.000 PHE 124 1.000 73.703 21.807 0.472 -99.200 -91.000 TYR 129 0.840 83.997 18.750 -6.623 -99.200 -91.000 HIS 144 0.900 79.957 11.858 6.135 -99.200 -91.000 TYR 145 0.840 76.348 18.096 2.538 -99.200 -91.000 HIS 151 0.900 71.403 28.229 14.970 -99.200 -91.000 PHE 152 1.000 72.218 19.565 8.949 -99.200 -91.000 TYR 171 0.840 69.099 18.389 31.885 -99.200 -91.000 TYR 185 0.840 65.399 15.886 10.518 -99.200 -91.000 PHE 186 1.000 65.536 8.293 14.932 -99.200 -91.000 HIS 197 0.900 66.466 0.716 25.526 -99.200 -91.000 PHE 200 1.000 63.524 6.644 20.269 -99.200 -91.000 PHE 202 1.000 70.504 8.524 29.448 -99.200 -91.000 PHE 212 1.000 64.192 11.245 20.646 -99.200 -91.000 PHE 213 1.000 60.707 13.788 10.419 -99.200 -91.000 TYR 219 0.840 64.161 -1.958 0.535 -99.200 -91.000 TYR 229 0.840 60.512 -2.278 11.732 -99.200 -91.000 TYR 241 0.840 62.098 3.676 24.619 -99.200 -91.000 PHE 254 1.000 50.749 21.545 1.940 -99.200 -91.000 TYR 257 0.840 54.118 23.783 8.537 -99.200 -91.000 PHE 274 1.000 55.203 16.050 21.701 -99.200 -91.000 TYR 281 0.840 60.615 2.268 -2.153 -99.200 -91.000 HIS 285 0.900 71.330 2.725 -7.466 -99.200 -91.000 HIS 286 0.900 73.384 3.092 2.044 -99.200 -91.000 TYR 295 0.840 69.397 -3.494 -2.004 -99.200 -91.000 TYR 298 0.840 52.730 2.906 -5.681 -99.200 -91.000 TRP 299 1.040 57.069 3.129 -3.264 -99.200 -91.000 TRP6 299 1.020 55.569 4.097 -1.701 -99.200 -91.000 HIS 304 0.900 59.459 12.272 -6.082 -99.200 -91.000 HIS 311 0.900 50.182 16.098 -9.540 -99.200 -91.000 TYR 312 0.840 48.352 23.191 -1.987 -99.200 -91.000 TRP 318 1.040 49.048 29.744 -5.044 -99.200 -91.000 TRP6 318 1.020 49.393 28.951 -2.835 -99.200 -91.000 TRP 319 1.040 55.554 25.483 -10.785 -99.200 -91.000 TRP6 319 1.020 57.065 27.201 -10.173 -99.200 -91.000 TRP 327 1.040 62.732 25.789 -9.705 -99.200 -91.000 TRP6 327 1.020 64.332 27.147 -8.672 -99.200 -91.000 PHE 339 1.000 80.284 19.675 -11.146 -99.200 -91.000 PHE 354 1.000 100.314 16.634 10.702 -99.200 -91.000 TYR 358 0.840 94.403 16.050 21.885 -99.200 -91.000 HIS 375 0.900 108.346 11.861 3.233 -99.200 -91.000 TYR 379 0.840 112.142 11.117 0.352 -99.200 -91.000 HIS 382 0.900 108.901 10.377 -5.649 -99.200 -91.000 TYR 383 0.840 104.310 12.255 -0.811 -99.200 -91.000 HIS 387 0.900 96.201 17.775 -8.305 -99.200 -91.000 PHE 388 1.000 96.027 18.105 -1.466 -99.200 -91.000