============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 -7.947 35.159 59.251 -99.200 -91.000 PHE 4 1.000 -9.676 38.480 52.465 -99.200 -91.000 TYR 20 0.840 -9.871 29.056 37.198 -99.200 -91.000 PHE 35 1.000 3.079 48.308 39.273 -99.200 -91.000 HIS 39 0.900 1.537 44.615 36.104 -99.200 -91.000 HIS 44 0.900 1.512 40.236 33.924 -99.200 -91.000 HIS 45 0.900 5.133 43.792 29.842 -99.200 -91.000 HIS 53 0.900 2.287 20.362 24.309 -99.200 -91.000 TYR 55 0.840 10.135 23.292 28.966 -99.200 -91.000 TYR 61 0.840 11.211 22.401 33.698 -99.200 -91.000 TRP 72 1.040 -2.150 27.254 29.291 -99.200 -91.000 TRP6 72 1.020 -2.593 29.120 30.691 -99.200 -91.000 TYR 73 0.840 -6.253 22.553 23.761 -99.200 -91.000 HIS 80 0.900 -15.253 37.952 27.535 -99.200 -91.000 HIS 81 0.900 -11.127 38.492 28.200 -99.200 -91.000 PHE 84 1.000 -2.860 26.337 22.161 -99.200 -91.000 PHE 92 1.000 15.830 27.491 12.998 -99.200 -91.000 PHE 100 1.000 15.603 24.849 23.303 -99.200 -91.000 HIS 111 0.900 8.097 12.736 29.162 -99.200 -91.000 TRP 127 1.040 6.976 25.761 8.715 -99.200 -91.000 TRP6 127 1.020 8.334 23.997 9.533 -99.200 -91.000 TYR 136 0.840 21.568 26.263 11.698 -99.200 -91.000 PHE 140 1.000 5.572 22.238 13.276 -99.200 -91.000 PHE 148 1.000 -3.343 34.985 21.236 -99.200 -91.000 TYR 156 0.840 -6.317 30.864 34.874 -99.200 -91.000 HIS 170 0.900 -3.485 50.447 40.390 -99.200 -91.000 PHE 176 1.000 5.767 39.191 52.544 -99.200 -91.000 TYR 192 0.840 -5.868 44.124 53.522 -99.200 -91.000 TRP 204 1.040 9.085 44.663 42.312 -99.200 -91.000 TRP6 204 1.020 8.077 44.598 40.171 -99.200 -91.000 TYR 221 0.840 19.982 38.220 33.648 -99.200 -91.000 PHE 227 1.000 4.641 42.529 18.867 -99.200 -91.000 PHE 228 1.000 11.815 43.631 14.309 -99.200 -91.000 TYR 235 0.840 8.589 35.746 7.370 -99.200 -91.000 PHE 241 1.000 7.344 31.793 10.039 -99.200 -91.000 PHE 244 1.000 10.845 32.207 15.358 -99.200 -91.000 TYR 253 0.840 18.665 35.689 18.377 -99.200 -91.000 TYR 254 0.840 11.758 35.019 23.010 -99.200 -91.000 PHE 256 1.000 5.589 34.561 20.579 -99.200 -91.000 PHE 259 1.000 -0.464 34.903 16.545 -99.200 -91.000 TYR 268 0.840 20.618 37.396 21.940 -99.200 -91.000 HIS 269 0.900 14.990 32.290 26.780 -99.200 -91.000 PHE 271 1.000 22.643 41.262 26.217 -99.200 -91.000 PHE 284 1.000 12.656 47.499 21.109 -99.200 -91.000 TYR 287 0.840 20.007 49.483 28.024 -99.200 -91.000 PHE 297 1.000 16.625 34.310 14.437 -99.200 -91.000 TYR 301 0.840 19.918 31.982 11.478 -99.200 -91.000 TYR 317 0.840 13.657 36.032 29.894 -99.200 -91.000 HIS 324 0.900 16.210 23.155 35.979 -99.200 -91.000 PHE 325 1.000 9.666 26.908 35.878 -99.200 -91.000 HIS 330 0.900 10.014 30.571 54.901 -99.200 -91.000 HIS 333 0.900 7.704 30.991 58.994 -99.200 -91.000 PHE 342 1.000 7.616 30.366 38.304 -99.200 -91.000 HIS 345 0.900 12.242 27.529 31.944 -99.200 -91.000 PHE 347 1.000