============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 14 1.040 -1.764 26.225 39.083 -99.200 -91.000 TRP6 14 1.020 -2.795 26.195 36.965 -99.200 -91.000 TRP 35 1.040 5.898 12.502 39.971 -99.200 -91.000 TRP6 35 1.020 7.493 11.800 41.547 -99.200 -91.000 HIS 41 0.900 11.282 26.853 53.644 -99.200 -91.000 PHE 43 1.000 8.402 18.437 52.800 -99.200 -91.000 TRP 49 1.040 10.459 12.068 58.233 -99.200 -91.000 TRP6 49 1.020 10.708 13.607 56.439 -99.200 -91.000 HIS 59 0.900 -12.050 29.480 47.247 -99.200 -91.000 HIS 64 0.900 -15.801 18.967 52.177 -99.200 -91.000 TYR 82 0.840 17.347 22.189 52.550 -99.200 -91.000 HIS 89 0.900 21.010 23.862 45.471 -99.200 -91.000 HIS 97 0.900 -0.195 4.733 49.238 -99.200 -91.000 HIS 105 0.900 -14.142 23.494 40.512 -99.200 -91.000 PHE 116 1.000 8.257 28.142 27.313 -99.200 -91.000 PHE 123 1.000 15.095 37.299 28.948 -99.200 -91.000 PHE 126 1.000 3.611 43.174 36.947 -99.200 -91.000 TRP 132 1.040 -5.618 28.448 51.607 -99.200 -91.000 TRP6 132 1.020 -4.875 26.747 50.158 -99.200 -91.000 TYR 173 0.840 21.974 26.635 42.021 -99.200 -91.000 PHE 175 1.000 12.083 34.063 40.456 -99.200 -91.000 TYR 179 0.840 4.162 45.078 43.258 -99.200 -91.000 HIS 195 0.900 7.178 33.661 40.210 -99.200 -91.000 HIS 198 0.900 -1.672 32.968 30.263 -99.200 -91.000 TYR 199 0.840 5.477 32.771 25.896 -99.200 -91.000 TRP 203 1.040 -2.127 30.454 33.835 -99.200 -91.000 TRP6 203 1.020 -1.348 32.511 34.692 -99.200 -91.000 TYR 204 0.840 4.099 27.097 29.749 -99.200 -91.000 TRP 211 1.040 15.233 32.818 50.918 -99.200 -91.000 TRP6 211 1.020 16.525 34.722 51.405 -99.200 -91.000 HIS 220 0.900 15.256 43.751 53.122 -99.200 -91.000 PHE 221 1.000 12.435 43.945 45.350 -99.200 -91.000 TYR 224 0.840 8.524 34.522 45.082 -99.200 -91.000 TYR 230 0.840 16.721 23.740 42.133 -99.200 -91.000 TRP 233 1.040 17.534 16.693 41.659 -99.200 -91.000 TRP6 233 1.020 15.785 17.217 43.134 -99.200 -91.000 PHE 252 1.000 20.953 20.271 41.911 -99.200 -91.000