============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 14 1.000 48.057 -12.808 -3.997 -99.200 -91.000 PHE 30 1.000 60.902 -8.691 -3.498 -99.200 -91.000 PHE 35 1.000 58.471 -0.540 -1.422 -99.200 -91.000 TYR 45 0.840 42.275 -4.887 -9.088 -99.200 -91.000 HIS 51 0.900 38.100 7.933 -2.277 -99.200 -91.000 PHE 58 1.000 34.614 10.969 20.425 -99.200 -91.000 TYR 68 0.840 49.105 -1.065 21.475 -99.200 -91.000 TYR 81 0.840 41.100 15.661 24.080 -99.200 -91.000 PHE 98 1.000 38.337 24.664 6.043 -99.200 -91.000 TYR 112 0.840 29.861 12.251 29.029 -99.200 -91.000 TRP 138 1.040 33.019 0.895 22.959 -99.200 -91.000 TRP6 138 1.020 33.018 1.446 25.260 -99.200 -91.000 TYR 142 0.840 27.370 0.172 24.716 -99.200 -91.000 TYR 143 0.840 31.063 -2.596 18.059 -99.200 -91.000 TRP 146 1.040 27.287 3.833 18.833 -99.200 -91.000 TRP6 146 1.020 29.287 2.900 19.672 -99.200 -91.000 TYR 154 0.840 33.686 0.705 15.446 -99.200 -91.000 HIS 158 0.900 44.913 -7.565 12.208 -99.200 -91.000 HIS 166 0.900 45.029 -8.554 20.052 -99.200 -91.000 PHE 175 1.000 43.203 -12.665 16.423 -99.200 -91.000 TYR 189 0.840 29.006 -0.422 12.057 -99.200 -91.000 PHE 213 1.000 42.526 -11.095 11.261 -99.200 -91.000 HIS 217 0.900 38.519 -13.040 9.255 -99.200 -91.000 PHE 219 1.000 39.153 -7.579 8.466 -99.200 -91.000 PHE 227 1.000 56.198 0.074 19.711 -99.200 -91.000 HIS 230 0.900 53.487 8.270 25.065 -99.200 -91.000 PHE 243 1.000 58.462 4.777 5.347 -99.200 -91.000 TRP 291 1.040 38.103 19.487 10.938 -99.200 -91.000 TRP6 291 1.020 39.215 20.917 9.412 -99.200 -91.000 TYR 296 0.840 39.354 20.172 23.345 -99.200 -91.000 TYR 300 0.840 43.500 10.556 20.106 -99.200 -91.000 TYR 303 0.840 51.724 7.898 16.559 -99.200 -91.000 PHE 310 1.000 54.500 21.998 18.075 -99.200 -91.000 TRP 335 1.040 29.172 10.083 1.045 -99.200 -91.000 TRP6 335 1.020 27.427 8.976 2.183 -99.200 -91.000 PHE 342 1.000 31.381 -8.410 -6.687 -99.200 -91.000