============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 8 1.000 14.945 28.996 36.080 -99.200 -91.000 HIS 9 0.900 11.582 24.606 29.284 -99.200 -91.000 TYR 11 0.840 15.879 22.205 29.285 -99.200 -91.000 PHE 22 1.000 12.112 29.194 45.652 -99.200 -91.000 TRP 24 1.040 19.991 28.970 37.480 -99.200 -91.000 TRP6 24 1.020 21.607 30.668 37.073 -99.200 -91.000 HIS 45 0.900 8.298 20.220 33.109 -99.200 -91.000 TRP 50 1.040 18.449 16.660 32.600 -99.200 -91.000 TRP6 50 1.020 20.456 17.926 32.374 -99.200 -91.000 PHE 72 1.000 8.577 37.293 37.811 -99.200 -91.000 HIS 77 0.900 0.122 27.568 37.268 -99.200 -91.000 HIS 81 0.900 -0.939 17.326 36.145 -99.200 -91.000 HIS 83 0.900 -11.790 22.601 42.869 -99.200 -91.000 TRP 93 1.040 -3.065 37.107 47.427 -99.200 -91.000 TRP6 93 1.020 -1.421 35.888 48.674 -99.200 -91.000 TYR 102 0.840 0.059 35.464 36.662 -99.200 -91.000 PHE 103 1.000 3.174 36.155 29.849 -99.200 -91.000 TYR 111 0.840 7.305 15.587 30.261 -99.200 -91.000 TYR 116 0.840 -0.200 5.531 37.559 -99.200 -91.000 HIS 118 0.900 -0.641 15.680 39.390 -99.200 -91.000 PHE 141 1.000 -18.409 26.877 32.120 -99.200 -91.000 TRP 147 1.040 -9.546 34.220 37.532 -99.200 -91.000 TRP6 147 1.020 -8.645 33.350 35.538 -99.200 -91.000 PHE 152 1.000 -19.227 29.417 38.744 -99.200 -91.000 PHE 153 1.000 -21.701 23.736 43.344 -99.200 -91.000 HIS 154 0.900 -19.589 23.261 35.353 -99.200 -91.000 TYR 158 0.840 -12.859 15.479 32.910 -99.200 -91.000 TRP 159 1.040 -11.388 19.586 38.818 -99.200 -91.000 TRP6 159 1.020 -10.766 19.984 36.571 -99.200 -91.000 TYR 163 0.840 -17.493 34.723 43.808 -99.200 -91.000 HIS 172 0.900 -18.264 40.299 59.255 -99.200 -91.000 PHE 177 1.000 -8.061 36.345 48.081 -99.200 -91.000 TRP 180 1.040 -2.843 45.147 38.285 -99.200 -91.000 TRP6 180 1.020 -2.577 45.980 40.462 -99.200 -91.000 PHE 192 1.000 8.984 20.449 18.514 -99.200 -91.000 TYR 194 0.840 3.870 21.763 8.919 -99.200 -91.000 PHE 207 1.000 -6.617 31.050 25.221 -99.200 -91.000 PHE 213 1.000 13.825 27.832 14.579 -99.200 -91.000 HIS 222 0.900 4.057 26.330 15.760 -99.200 -91.000 TRP 223 1.040 1.570 35.024 11.906 -99.200 -91.000 TRP6 223 1.020 0.963 35.762 14.072 -99.200 -91.000 TYR 226 0.840 -2.363 33.569 17.156 -99.200 -91.000 HIS 235 0.900 -10.602 37.049 18.900 -99.200 -91.000 HIS 242 0.900 4.790 33.260 16.907 -99.200 -91.000 HIS 246 0.900 14.634 31.006 18.073 -99.200 -91.000 PHE 249 1.000 26.890 31.850 25.948 -99.200 -91.000 TYR 268 0.840 26.675 17.528 31.560 -99.200 -91.000 PHE 270 1.000 20.360 21.626 23.186 -99.200 -91.000 TYR 273 0.840 16.592 15.812 29.510 -99.200 -91.000 TRP 278 1.040 15.381 18.224 21.104 -99.200 -91.000 TRP6 278 1.020 16.422 20.168 20.261 -99.200 -91.000 PHE 281 1.000 9.696 10.979 22.026 -99.200 -91.000 TYR 287 0.840 15.872 22.294 15.027 -99.200 -91.000 PHE 302 1.000 22.345 20.527 11.616 -99.200 -91.000 PHE 308 1.000 21.760 24.741 20.027 -99.200 -91.000 PHE 324 1.000 12.101 39.326 13.671 -99.200 -91.000 TRP 330 1.040 10.760 36.255 17.520 -99.200 -91.000 TRP6 330 1.020 12.048 35.032 15.946 -99.200 -91.000 HIS 338 0.900 20.294 25.091 28.215 -99.200 -91.000 TYR 340 0.840 26.115 29.048 31.379 -99.200 -91.000 TYR 341 0.840 23.153 27.895 42.307 -99.200 -91.000 TRP 347 1.040 22.598 32.373 31.844 -99.200 -91.000 TRP6 347 1.020 21.829 31.475 29.796 -99.200 -91.000 PHE 348 1.000 23.296 35.991 36.064 -99.200 -91.000