============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 2 1.000 53.166 34.015 -5.915 -99.200 -91.000 PHE 31 1.000 55.255 23.562 -8.647 -99.200 -91.000 PHE 36 1.000 55.212 25.360 -2.134 -99.200 -91.000 PHE 38 1.000 51.179 22.374 7.431 -99.200 -91.000 PHE 42 1.000 46.608 28.534 18.713 -99.200 -91.000 HIS 51 0.900 25.677 23.668 20.530 -99.200 -91.000 PHE 53 1.000 38.116 20.848 15.528 -99.200 -91.000 HIS 56 0.900 41.847 17.959 18.685 -99.200 -91.000 TYR 60 0.840 46.854 17.547 19.154 -99.200 -91.000 PHE 72 1.000 56.401 16.153 6.236 -99.200 -91.000 HIS 81 0.900 42.943 32.625 17.561 -99.200 -91.000 TRP 84 1.040 46.552 34.213 26.361 -99.200 -91.000 TRP6 84 1.020 47.041 31.894 26.095 -99.200 -91.000 PHE 101 1.000 35.163 38.361 12.144 -99.200 -91.000 PHE 126 1.000 36.906 45.331 10.727 -99.200 -91.000 TRP 130 1.040 41.098 54.419 1.874 -99.200 -91.000 TRP6 130 1.020 40.297 53.807 -0.272 -99.200 -91.000 PHE 141 1.000 55.163 52.526 19.238 -99.200 -91.000 TYR 148 0.840 54.842 38.401 4.338 -99.200 -91.000 PHE 156 1.000 28.389 43.677 -3.171 -99.200 -91.000 TYR 158 0.840 22.281 42.792 6.135 -99.200 -91.000 PHE 165 1.000 40.888 40.295 -7.528 -99.200 -91.000 TRP 174 1.040 49.958 50.188 3.369 -99.200 -91.000 TRP6 174 1.020 48.928 52.087 2.425 -99.200 -91.000 TYR 179 0.840 42.730 36.292 -3.771 -99.200 -91.000 HIS 183 0.900 39.880 31.597 5.346 -99.200 -91.000 PHE 194 1.000 31.652 31.874 -8.341 -99.200 -91.000 PHE 196 1.000 42.937 27.392 -11.656 -99.200 -91.000 PHE 211 1.000 45.481 31.739 4.241 -99.200 -91.000 HIS 215 0.900 40.410 17.874 5.238 -99.200 -91.000 TYR 251 0.840 52.396 43.374 -20.061 -99.200 -91.000 TYR 252 0.840 52.832 41.259 -11.545 -99.200 -91.000