============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 16.139 -0.610 13.070 -99.200 -91.000 PHE 2 1.000 15.979 -3.254 21.678 -99.200 -91.000 TYR 12 0.840 4.659 -8.849 19.766 -99.200 -91.000 TYR 17 0.840 -2.034 -13.815 33.299 -99.200 -91.000 PHE 22 1.000 -7.702 -5.333 33.641 -99.200 -91.000 PHE 25 1.000 -7.187 -4.534 41.455 -99.200 -91.000 TRP 26 1.040 -7.932 -1.952 37.135 -99.200 -91.000 TRP6 26 1.020 -6.634 -0.398 38.366 -99.200 -91.000 PHE 36 1.000 -11.852 7.846 51.460 -99.200 -91.000 PHE 42 1.000 -7.905 23.408 40.577 -99.200 -91.000 HIS 48 0.900 10.202 36.269 40.037 -99.200 -91.000 TYR 55 0.840 -5.061 29.277 39.437 -99.200 -91.000 PHE 59 1.000 -5.473 14.901 42.305 -99.200 -91.000 TYR 62 0.840 -5.513 3.394 46.992 -99.200 -91.000 TRP 70 1.040 3.712 22.741 39.851 -99.200 -91.000 TRP6 70 1.020 3.599 24.079 41.781 -99.200 -91.000 TYR 87 0.840 -1.962 11.381 33.955 -99.200 -91.000 TYR 90 0.840 10.789 4.270 38.122 -99.200 -91.000 PHE 96 1.000 11.604 24.678 41.215 -99.200 -91.000 HIS 98 0.900 11.045 27.087 36.143 -99.200 -91.000 TRP 100 1.040 5.642 20.708 34.752 -99.200 -91.000 TRP6 100 1.020 6.093 18.523 33.912 -99.200 -91.000 PHE 102 1.000 4.619 21.724 23.361 -99.200 -91.000 TRP 103 1.040 0.976 19.914 26.269 -99.200 -91.000 TRP6 103 1.020 0.184 19.671 24.026 -99.200 -91.000 TYR 108 0.840 -4.294 22.299 23.614 -99.200 -91.000 PHE 111 1.000 -4.639 18.458 37.755 -99.200 -91.000 TRP 122 1.040 13.137 12.731 35.733 -99.200 -91.000 TRP6 122 1.020 11.891 14.377 34.575 -99.200 -91.000 TYR 130 0.840 -0.451 9.775 51.933 -99.200 -91.000 TYR 139 0.840 16.696 -4.387 42.894 -99.200 -91.000 PHE 142 1.000 9.262 5.028 43.581 -99.200 -91.000 TYR 153 0.840 2.569 -3.108 41.201 -99.200 -91.000 TYR 154 0.840 4.267 3.817 43.231 -99.200 -91.000 TYR 155 0.840 3.693 2.034 38.593 -99.200 -91.000 PHE 159 1.000 -1.584 2.477 36.364 -99.200 -91.000 PHE 172 1.000 -9.000 26.816 36.953 -99.200 -91.000 PHE 210 1.000 8.496 1.560 33.085 -99.200 -91.000 HIS 213 0.900 4.103 -8.478 25.793 -99.200 -91.000 PHE 214 1.000 4.253 -4.386 33.763 -99.200 -91.000 HIS 224 0.900 17.753 -0.489 37.354 -99.200 -91.000 TYR 226 0.840 9.474 -2.489 31.290 -99.200 -91.000 PHE 232 1.000 10.030 -9.256 44.433 -99.200 -91.000 HIS 236 0.900 11.685 -11.835 47.048 -99.200 -91.000 PHE 244 1.000 6.342 -11.940 34.993 -99.200 -91.000 TYR 249 0.840 -5.627 -8.402 38.747 -99.200 -91.000 PHE 250 1.000 -1.792 -3.000 39.275 -99.200 -91.000 PHE 255 1.000 -5.234 -0.543 32.897 -99.200 -91.000 PHE 265 1.000 -0.756 4.259 21.596 -99.200 -91.000 PHE 280 1.000 4.918 -0.692 16.324 -99.200 -91.000 TYR 283 0.840 -0.689 1.909 16.921 -99.200 -91.000 TYR 285 0.840 -3.849 -7.384 21.783 -99.200 -91.000 TYR 286 0.840 -6.090 3.521 22.362 -99.200 -91.000 TYR 295 0.840 9.340 10.148 15.931 -99.200 -91.000 TYR 297 0.840 17.4