============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TRP 13 1.040 -2.349 9.903 38.643 -99.200 -91.000 TRP6 13 1.020 -0.551 11.323 38.064 -99.200 -91.000 TRP 17 1.040 0.119 6.072 23.400 -99.200 -91.000 TRP6 17 1.020 1.728 4.645 24.387 -99.200 -91.000 HIS 18 0.900 -5.170 1.955 25.807 -99.200 -91.000 PHE 21 1.000 2.322 -3.812 23.398 -99.200 -91.000 TYR 30 0.840 -0.182 3.890 19.570 -99.200 -91.000 TRP 31 1.040 4.822 0.462 20.128 -99.200 -91.000 TRP6 31 1.020 6.000 0.962 22.111 -99.200 -91.000 PHE 33 1.000 9.516 -3.582 15.411 -99.200 -91.000 TYR 41 0.840 20.772 5.673 16.197 -99.200 -91.000 TRP 46 1.040 22.262 -1.022 20.294 -99.200 -91.000 TRP6 46 1.020 21.343 0.744 19.020 -99.200 -91.000 TYR 53 0.840 21.683 -6.507 13.064 -99.200 -91.000 TYR 54 0.840 18.305 -3.986 20.425 -99.200 -91.000 TYR 60 0.840 6.309 -13.996 18.943 -99.200 -91.000 PHE 83 1.000 26.737 -7.416 15.436 -99.200 -91.000 TYR 85 0.840 24.170 -14.135 22.159 -99.200 -91.000 PHE 98 1.000 3.706 8.965 26.313 -99.200 -91.000 TRP 117 1.040 20.526 -4.226 30.682 -99.200 -91.000 TRP6 117 1.020 22.376 -3.057 29.771 -99.200 -91.000 PHE 120 1.000 7.826 0.934 30.714 -99.200 -91.000 TRP 121 1.040 15.198 2.060 27.844 -99.200 -91.000 TRP6 121 1.020 16.803 3.493 26.858 -99.200 -91.000 TRP 132 1.040 21.841 9.260 27.686 -99.200 -91.000 TRP6 132 1.020 23.729 8.626 28.980 -99.200 -91.000 PHE 143 1.000 15.105 -9.711 35.361 -99.200 -91.000 HIS 146 0.900 23.150 -11.236 37.230 -99.200 -91.000 HIS 152 0.900 19.167 -3.133 39.497 -99.200 -91.000 HIS 156 0.900 21.462 6.564 33.610 -99.200 -91.000 TYR 160 0.840 21.177 14.023 37.110 -99.200 -91.000 TYR 170 0.840 10.242 -3.969 44.846 -99.200 -91.000 PHE 179 1.000 10.654 -7.954 39.922 -99.200 -91.000 PHE 183 1.000 2.558 -11.233 31.685 -99.200 -91.000 HIS 184 0.900 6.218 -9.300 39.406 -99.200 -91.000 PHE 186 1.000 8.503 -4.627 36.122 -99.200 -91.000 TRP 190 1.040 8.314 12.575 34.373 -99.200 -91.000 TRP6 190 1.020 8.182 12.367 32.010 -99.200 -91.000 TYR 191 0.840 3.744 13.788 41.005 -99.200 -91.000 TRP 197 1.040 11.984 4.674 38.866 -99.200 -91.000 TRP6 197 1.020 12.941 6.751 39.482 -99.200 -91.000 TYR 198 0.840 3.631 2.450 39.679 -99.200 -91.000 PHE 203 1.000 4.430 4.935 44.322 -99.200 -91.000 TYR 204 0.840 11.510 0.529 42.542 -99.200 -91.000 HIS 205 0.900 15.358 5.798 42.854 -99.200 -91.000 TYR 217 0.840 25.613 16.784 39.815 -99.200 -91.000 TRP 219 1.040 13.858 17.938 37.334 -99.200 -91.000 TRP6 219 1.020 13.846 15.861 38.478 -99.200 -91.000 PHE 221 1.000 15.394 13.398 34.545 -99.200 -91.000 PHE 225 1.000 12.790 12.459 29.664 -99.200 -91.000 TYR 226 0.840 12.796 8.674 22.461 -99.200 -91.000 TYR 236 0.840 31.047 -2.132 28.475 -99.200 -91.000 TRP 237 1.040 25.354 -0.815 33.532 -99.200 -91.000 TRP6 237 1.020 26.197 -0.162 35.643 -99.200 -91.000 PHE 247 1.000 20.261 -16.468 24.528 -99.200 -91.000 TYR 255 0.840 -1.119 -3.324 31.458 -99.200 -91.000 TYR 259 0.840 -3.877 5.251 33.338 -99.200 -91.000 PHE 261 1.000 -2.964 16.547 38.862 -99.200 -91.000