============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. TYR 15 0.840 63.140 18.498 -4.617 -99.200 -91.000 PHE 29 1.000 67.766 28.975 -2.571 -99.200 -91.000 PHE 33 1.000 64.411 23.696 -6.311 -99.200 -91.000 TYR 37 0.840 62.361 33.413 -6.901 -99.200 -91.000 TYR 40 0.840 60.223 34.487 -1.881 -99.200 -91.000 TYR 52 0.840 37.733 41.160 13.044 -99.200 -91.000 PHE 58 1.000 45.458 48.144 9.712 -99.200 -91.000 TYR 71 0.840 40.531 47.199 8.222 -99.200 -91.000 HIS 73 0.900 36.788 45.250 12.347 -99.200 -91.000 TYR 77 0.840 42.856 54.230 25.287 -99.200 -91.000 TRP 82 1.040 52.794 48.497 23.613 -99.200 -91.000 TRP6 82 1.020 52.036 47.857 21.464 -99.200 -91.000 TYR 85 0.840 59.255 48.452 24.062 -99.200 -91.000 PHE 87 1.000 56.946 46.733 18.990 -99.200 -91.000 TYR 89 0.840 59.685 56.753 19.296 -99.200 -91.000 TYR 91 0.840 52.072 46.630 16.249 -99.200 -91.000 HIS 97 0.900 57.194 34.958 5.265 -99.200 -91.000 TYR 99 0.840 56.067 44.301 -0.206 -99.200 -91.000 PHE 104 1.000 65.280 45.451 10.825 -99.200 -91.000 HIS 106 0.900 62.140 52.043 3.873 -99.200 -91.000 TYR 113 0.840 64.478 61.393 12.590 -99.200 -91.000 TRP 124 1.040 70.186 43.730 11.212 -99.200 -91.000 TRP6 124 1.020 69.504 44.438 9.050 -99.200 -91.000 TRP 134 1.040 75.734 39.820 8.581 -99.200 -91.000 TRP6 134 1.020 73.593 40.809 8.472 -99.200 -91.000 PHE 142 1.000 74.546 39.797 14.334 -99.200 -91.000 TRP 143 1.040 73.772 37.099 19.594 -99.200 -91.000 TRP6 143 1.020 72.250 36.438 17.911 -99.200 -91.000 PHE 150 1.000 75.800 43.672 11.282 -99.200 -91.000 HIS 159 0.900 71.887 39.102 0.587 -99.200 -91.000 HIS 167 0.900 63.001 24.562 1.384 -99.200 -91.000 TYR 184 0.840 61.610 24.666 23.433 -99.200 -91.000 HIS 209 0.900 55.335 34.523 11.752 -99.200 -91.000 TYR 212 0.840 61.769 39.545 20.062 -99.200 -91.000 TYR 213 0.840 64.394 36.276 27.548 -99.200 -91.000 PHE 214 1.000 66.295 42.191 21.693 -99.200 -91.000 PHE 227 1.000 62.466 31.732 20.048 -99.200 -91.000 TRP 229 1.040 58.891 29.525 23.705 -99.200 -91.000 TRP6 229 1.020 59.079 28.431 21.615 -99.200 -91.000 PHE 233 1.000 55.453 25.569 23.834 -99.200 -91.000 TYR 239 0.840 53.490 38.105 35.145 -99.200 -91.000 TYR 241 0.840 61.878 32.116 30.727 -99.200 -91.000 TYR 242 0.840 59.316 37.164 29.874 -99.200 -91.000 HIS 245 0.900 64.363 32.037 33.707 -99.200 -91.000 PHE 253 1.000 57.426 45.371 40.205 -99.200 -91.000 PHE 257 1.000 63.392 40.659 29.809 -99.200 -91.000 TRP 260 1.040 58.125 50.609 28.300 -99.200 -91.000 TRP6 260 1.020 56.724 48.815 27.666 -99.200 -91.000 HIS 262 0.900 52.982 53.613 30.650 -99.200 -91.000 HIS 274 0.900 56.286 38.767 16.376 -99.200 -91.000 TYR 277 0.840 55.907 26.266 17.598 -99.200 -91.000 TRP 280 1.040 49.356 25.473 15.196 -99.200 -91.000 TRP6 280 1.020 51.192 24.057 15.660 -99.200 -91.000 HIS 285 0.900 42.109 24.105 13.058 -99.200 -91.000 HIS 296 0.900 48.716 30.533 7.810 -99.200 -91.000 TYR 299 0.840 51.380 19.385 -0.686 -99.200 -91.000 HIS 311 0.900 57.271 27.257 -0.941 -99.200 -91.000 TRP 312 1.040 50.165 34.889 -1.500 -99.200 -91.000 TRP6 312 1.020 48.098 34.897 -2.644 -99.200 -91.000 TRP 313 1.040 55.001 31.102 3.620 -99.200 -91.000 TRP6 313 1.020 56.900 31.790 2.396 -99.200 -91.000 HIS 329 0.900 37.590 21.527 8.823 -99.200 -91.000 TYR 336 0.840 29.858 25.679 9.214 -99.200 -91.000 PHE 343 1.000 30.194 31.684 17.584 -99.200 -91.000 PHE 349 1.000 39.779 44.392 16.652 -99.200 -91.000 HIS 363 0.900 49.961 51.305 32.065 -99.200 -91.000 TYR 372 0.840 45.635 61.067 47.487 -99.200 -91.000 TYR 380 0.840 51.557 55.541 48.131 -99.200 -91.000 PHE 396 1.000 53.473 37.998 28.869 -99.200 -91.000 PHE 397 1.000 48.015 36.456 31.820 -99.200 -91.000 TRP 398 1.040 46.844 44.646 27.163 -99.200 -91.000 TRP6 398 1.020 47.945 45.397 25.216 -99.200 -91.000 TYR 400 0.840 50.141 34.278 24.851 -99.200 -91.000 PHE 409 1.000 40.843 29.435 12.626 -99.200 -91.000 HIS 410 0.900 47.069 31.025 14.237 -99.200 -91.000 PHE 425 1.000 45.835 38.420 36.057 -99.200 -91.000 TYR 439 0.840 38.697 53.120 48.164 -99.200 -91.000 PHE 469 1.000 52.968 65.630 18.940 -99.200 -91.000 HIS 473 0.900 47.615 62.053 26.095 -99.200 -91.000 TRP 475 1.040 48.863 59.433 30.372 -99.200 -91.000 TRP6 475 1.020 48.571 57.130 29.896 -99.200 -91.000 PHE 476 1.000 52.186 63.283 23.626 -99.200 -91.000 TYR 478 0.840 53.744 61.420 33.662 -99.200 -91.000 TRP 489 1.040 71.497 55.284 9.163 -99.200 -91.000 TRP6 489 1.020 72.793 54.263 7.482 -99.200 -91.000