============================================================================= 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 3 1.000 14.187 53.683 25.476 -99.200 -91.000 PHE 32 1.000 14.212 63.082 31.291 -99.200 -91.000 PHE 37 1.000 18.970 58.443 32.701 -99.200 -91.000 PHE 39 1.000 29.563 57.621 33.846 -99.200 -91.000 PHE 43 1.000 39.254 48.514 30.575 -99.200 -91.000 HIS 52 0.900 51.962 58.094 15.809 -99.200 -91.000 PHE 54 1.000 43.181 58.936 26.261 -99.200 -91.000 HIS 57 0.900 44.874 58.615 31.533 -99.200 -91.000 TYR 61 0.840 42.825 57.204 36.211 -99.200 -91.000 PHE 73 1.000 27.856 61.769 40.717 -99.200 -91.000 HIS 82 0.900 38.711 46.697 24.960 -99.200 -91.000 TRP 85 1.040 43.789 40.081 30.140 -99.200 -91.000 TRP6 85 1.020 44.020 41.976 31.523 -99.200 -91.000 PHE 102 1.000 36.392 46.879 14.370 -99.200 -91.000 PHE 127 1.000 32.256 41.218 12.029 -99.200 -91.000 TRP 131 1.040 20.274 36.901 8.363 -99.200 -91.000 TRP6 131 1.020 19.240 38.735 7.271 -99.200 -91.000 PHE 142 1.000 27.965 25.839 25.821 -99.200 -91.000 TYR 149 0.840 20.411 44.840 28.104 -99.200 -91.000 PHE 157 1.000 25.482 51.999 1.699 -99.200 -91.000 TYR 159 0.840 36.471 50.106 -0.025 -99.200 -91.000 PHE 166 1.000 17.040 53.099 12.069 -99.200 -91.000 TRP 175 1.040 18.332 36.920 18.108 -99.200 -91.000 TRP6 175 1.020 17.342 36.137 16.119 -99.200 -91.000 TYR 180 0.840 20.377 54.083 16.706 -99.200 -91.000 HIS 184 0.900 30.537 54.557 19.527 -99.200 -91.000 PHE 197 1.000 23.361 63.188 8.280 -99.200 -91.000 PHE 199 1.000 16.496 64.969 18.535 -99.200 -91.000 PHE 214 1.000 26.959 53.228 23.807 -99.200 -91.000 HIS 218 0.900 34.490 65.620 26.520 -99.200 -91.000 TYR 254 0.840 -0.105 53.204 16.263 -99.200 -91.000 TYR 255 0.840 7.321 50.719 20.142 -99.200 -91.000