============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 2 0.900 39.628 -10.589 9.426 -99.200 -91.000 PHE 3 1.000 45.785 -8.360 14.088 -99.200 -91.000 PHE 4 1.000 45.293 -5.480 7.026 -99.200 -91.000 TRP 14 1.040 64.964 12.555 1.738 -99.200 -91.000 TRP6 14 1.020 64.248 14.520 0.633 -99.200 -91.000 PHE 15 1.000 67.675 6.366 -3.901 -99.200 -91.000 TRP 31 1.040 57.738 3.011 -10.051 -99.200 -91.000 TRP6 31 1.020 59.379 2.895 -8.348 -99.200 -91.000 TYR 54 0.840 53.268 5.645 -8.464 -99.200 -91.000 PHE 62 1.000 52.707 10.189 -1.081 -99.200 -91.000 PHE 68 1.000 60.299 4.132 -3.245 -99.200 -91.000 TYR 92 0.840 64.788 1.738 -15.453 -99.200 -91.000 PHE 95 1.000 69.006 9.763 -7.976 -99.200 -91.000 PHE 101 1.000 67.326 2.954 4.756 -99.200 -91.000 PHE 102 1.000 65.448 9.747 7.735 -99.200 -91.000 TYR 103 0.840 61.812 -0.805 8.338 -99.200 -91.000 PHE 108 1.000 54.747 -4.910 12.717 -99.200 -91.000 HIS 113 0.900 48.820 -13.237 13.937 -99.200 -91.000 TYR 116 0.840 64.802 -13.311 6.978 -99.200 -91.000 HIS 118 0.900 59.703 -6.471 7.537 -99.200 -91.000 PHE 121 1.000 64.371 -1.679 15.042 -99.200 -91.000 PHE 127 1.000 66.486 -8.003 4.622 -99.200 -91.000 PHE 132 1.000 71.431 0.705 3.473 -99.200 -91.000 TYR 138 0.840 69.193 6.030 16.949 -99.200 -91.000 TRP 148 1.040 58.206 5.416 15.107 -99.200 -91.000 TRP6 148 1.020 60.208 6.618 14.741 -99.200 -91.000 TYR 149 0.840 60.708 -1.426 17.864 -99.200 -91.000 TYR 151 0.840 69.327 0.022 9.958 -99.200 -91.000 PHE 155 1.000 74.912 8.158 4.649 -99.200 -91.000 PHE 183 1.000 36.749 6.720 7.838 -99.200 -91.000 TYR 184 0.840 32.944 -1.310 9.038 -99.200 -91.000 PHE 214 1.000 41.748 -0.167 -0.064 -99.200 -91.000 TYR 219 0.840 39.416 7.361 3.299 -99.200 -91.000 TYR 230 0.840 54.600 13.149 2.163 -99.200 -91.000 TRP 231 1.040 47.268 16.041 2.590 -99.200 -91.000 TRP6 231 1.020 45.087 15.733 3.457 -99.200 -91.000 HIS 234 0.900 47.519 4.169 3.770 -99.200 -91.000 PHE 241 1.000 41.183 -6.098 13.103 -99.200 -91.000 TYR 243 0.840 47.742 1.999 13.346 -99.200 -91.000 PHE 246 1.000 47.717 13.965 9.100 -99.200 -91.000 TYR 255 0.840 54.394 20.312 12.180 -99.200 -91.000 PHE 266 1.000 41.077 10.183 11.025 -99.200 -91.000 PHE 271 1.000 47.201 11.448 20.168 -99.200 -91.000 PHE 276 1.000 62.325 11.444 11.699 -99.200 -91.000 PHE 296 1.000 43.339 12.208 23.515 -99.200 -91.000 PHE 306 1.000 67.422 10.309 15.169 -99.200 -91.000 TYR 309 0.840 65.775 15.192 8.526 -99.200 -91.000 PHE 311 1.000 61.680 11.008 16.392 -99.200 -91.000 PHE 313 1.000 57.099 7.700 20.957 -99.200 -91.000 PHE 316 1.000 49.988 13.527 23.764 -99.200 -91.000