============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 8 0.900 47.593 -2.656 4.035 -99.200 -91.000 HIS 12 0.900 43.103 2.889 -6.545 -99.200 -91.000 PHE 15 1.000 48.578 14.239 -2.834 -99.200 -91.000 PHE 17 1.000 50.431 16.950 3.153 -99.200 -91.000 TYR 20 0.840 56.471 15.846 11.254 -99.200 -91.000 TRP 33 1.040 49.156 20.696 6.274 -99.200 -91.000 TRP6 33 1.020 48.862 18.659 7.429 -99.200 -91.000 TRP 46 1.040 50.660 4.363 2.140 -99.200 -91.000 TRP6 46 1.020 50.253 3.419 4.274 -99.200 -91.000 HIS 53 0.900 50.923 9.670 7.378 -99.200 -91.000 TRP 54 1.040 45.671 3.834 5.650 -99.200 -91.000 TRP6 54 1.020 45.231 3.391 3.352 -99.200 -91.000 TYR 66 0.840 40.363 13.134 15.115 -99.200 -91.000 TYR 69 0.840 35.291 5.238 22.120 -99.200 -91.000 HIS 71 0.900 35.987 -0.215 13.698 -99.200 -91.000 PHE 72 1.000 39.236 4.935 12.112 -99.200 -91.000 PHE 78 1.000 51.836 13.949 18.650 -99.200 -91.000 TYR 87 0.840 50.963 12.044 22.669 -99.200 -91.000 PHE 89 1.000 53.117 14.560 26.462 -99.200 -91.000 PHE 102 1.000 43.796 9.349 34.093 -99.200 -91.000 PHE 141 1.000 51.877 38.950 16.940 -99.200 -91.000 TYR 145 0.840 50.556 39.805 22.193 -99.200 -91.000 PHE 149 1.000 48.217 37.250 25.775 -99.200 -91.000 PHE 154 1.000 51.339 25.680 31.075 -99.200 -91.000 HIS 167 0.900 65.594 22.425 28.916 -99.200 -91.000 TYR 170 0.840 65.632 22.580 21.010 -99.200 -91.000 PHE 184 1.000 56.665 12.493 21.344 -99.200 -91.000 TYR 192 0.840 57.079 12.350 30.581 -99.200 -91.000 TYR 194 0.840 61.154 22.166 34.007 -99.200 -91.000 PHE 247 1.000 44.073 31.093 15.757 -99.200 -91.000 PHE 250 1.000 49.544 29.645 11.100 -99.200 -91.000 PHE 254 1.000 42.493 37.706 7.381 -99.200 -91.000 HIS 261 0.900 38.791 40.352 6.341 -99.200 -91.000 PHE 283 1.000 44.395 32.620 8.622 -99.200 -91.000 TYR 296 0.840 36.193 0.373 10.132 -99.200 -91.000 PHE 298 1.000 36.665 5.732 7.848 -99.200 -91.000 HIS 299 0.900 33.758 7.200 4.328 -99.200 -91.000 HIS 328 0.900 35.700 35.955 1.848 -99.200 -91.000 PHE 331 1.000 36.804 38.905 10.831 -99.200 -91.000 HIS 338 0.900 36.091 25.310 14.672 -99.200 -91.000 PHE 341 1.000 39.869 25.592 20.176 -99.200 -91.000 HIS 343 0.900 33.778 15.571 15.707 -99.200 -91.000 HIS 346 0.900 41.303 11.529 23.372 -99.200 -91.000 HIS 352 0.900 35.880 26.342 27.395 -99.200 -91.000 TRP 365 1.040 48.149 44.617 17.165 -99.200 -91.000 TRP6 365 1.020 50.339 44.040 17.872 -99.200 -91.000 PHE 372 1.000 48.354 45.124 12.499 -99.200 -91.000 HIS 382 0.900 52.181 30.453 6.979 -99.200 -91.000 TRP 397 1.040 53.278 50.294 15.059 -99.200 -91.000 TRP6 397 1.020 54.029 48.108 15.560 -99.200 -91.000