============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 9 1.000 17.474 23.716 13.773 -99.200 -91.000 PHE 17 1.000 25.107 36.031 7.710 -99.200 -91.000 PHE 20 1.000 25.025 31.010 8.609 -99.200 -91.000 HIS 23 0.900 18.088 26.245 17.694 -99.200 -91.000 TYR 24 0.840 13.430 30.501 15.027 -99.200 -91.000 HIS 37 0.900 24.123 33.924 21.336 -99.200 -91.000 TRP 46 1.040 16.365 26.895 26.870 -99.200 -91.000 TRP6 46 1.020 14.013 27.157 26.871 -99.200 -91.000 TYR 49 0.840 18.562 36.732 26.370 -99.200 -91.000 TYR 50 0.840 17.668 28.830 32.309 -99.200 -91.000 PHE 56 1.000 10.860 39.855 28.683 -99.200 -91.000 TYR 61 0.840 5.657 42.327 25.151 -99.200 -91.000 PHE 71 1.000 28.740 32.868 19.465 -99.200 -91.000 HIS 104 0.900 9.158 46.059 21.163 -99.200 -91.000 PHE 118 1.000 17.449 45.173 13.323 -99.200 -91.000 TYR 122 0.840 19.739 46.144 8.737 -99.200 -91.000 PHE 142 1.000 36.221 56.466 35.769 -99.200 -91.000 PHE 154 1.000 39.385 37.285 22.785 -99.200 -91.000 TYR 157 0.840 35.133 31.773 22.058 -99.200 -91.000 TYR 162 0.840 34.295 20.889 35.152 -99.200 -91.000 PHE 172 1.000 28.827 35.370 32.093 -99.200 -91.000 TYR 174 0.840 28.214 40.199 44.515 -99.200 -91.000 TRP 188 1.040 33.304 19.861 30.250 -99.200 -91.000 TRP6 188 1.020 35.038 20.991 29.109 -99.200 -91.000 HIS 197 0.900 29.405 26.905 16.118 -99.200 -91.000 PHE 201 1.000 34.435 34.825 19.495 -99.200 -91.000 TRP 213 1.040 33.690 43.588 17.748 -99.200 -91.000 TRP6 213 1.020 32.338 42.074 18.961 -99.200 -91.000 PHE 227 1.000 15.186 49.405 31.503 -99.200 -91.000 TRP 230 1.040 27.401 47.560 32.781 -99.200 -91.000 TRP6 230 1.020 27.383 48.396 30.572 -99.200 -91.000 PHE 236 1.000 33.028 37.946 31.899 -99.200 -91.000 HIS 241 0.900 32.428 50.832 27.495 -99.200 -91.000 TRP 247 1.040 26.064 61.379 30.355 -99.200 -91.000 TRP6 247 1.020 25.135 63.509 30.796 -99.200 -91.000 HIS 255 0.900 17.029 49.227 37.600 -99.200 -91.000 PHE 257 1.000 19.139 44.725 37.337 -99.200 -91.000 HIS 262 0.900 28.919 40.548 30.598 -99.200 -91.000 TRP 263 1.040 23.362 34.986 32.086 -99.200 -91.000 TRP6 263 1.020 23.414 32.715 32.736 -99.200 -91.000 TRP 266 1.040 20.642 32.269 35.039 -99.200 -91.000 TRP6 266 1.020 22.134 31.770 36.805 -99.200 -91.000 HIS 268 0.900 20.469 40.900 40.751 -99.200 -91.000 PHE 272 1.000 16.484 41.748 31.664 -99.200 -91.000 PHE 279 1.000 12.205 50.483 27.523 -99.200 -91.000 HIS 282 0.900 2.595 50.456 31.499 -99.200 -91.000