============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 39 1.000 41.938 43.381 -13.405 -99.200 -91.000 PHE 61 1.000 28.734 31.461 5.651 -99.200 -91.000 TYR 64 0.840 32.075 29.873 10.736 -99.200 -91.000 TYR 67 0.840 37.411 23.866 9.917 -99.200 -91.000 TYR 75 0.840 31.700 23.519 22.656 -99.200 -91.000 TYR 80 0.840 27.998 26.192 25.256 -99.200 -91.000 PHE 89 1.000 28.442 27.539 16.523 -99.200 -91.000 PHE 94 1.000 26.184 39.685 12.776 -99.200 -91.000 PHE 101 1.000 35.603 42.917 1.532 -99.200 -91.000 PHE 105 1.000 41.409 46.008 0.128 -99.200 -91.000 PHE 112 1.000 46.166 43.922 -8.302 -99.200 -91.000 TYR 116 0.840 49.172 45.134 3.271 -99.200 -91.000 HIS 118 0.900 44.589 44.701 8.526 -99.200 -91.000 TYR 125 0.840 42.216 63.337 21.348 -99.200 -91.000 TYR 127 0.840 46.161 64.068 25.648 -99.200 -91.000 PHE 136 1.000 43.664 46.527 4.429 -99.200 -91.000 PHE 144 1.000 47.659 59.792 7.875 -99.200 -91.000 TRP 164 1.040 26.133 54.852 5.182 -99.200 -91.000 TRP6 164 1.020 26.139 57.193 5.175 -99.200 -91.000 PHE 178 1.000 47.020 62.824 11.594 -99.200 -91.000 PHE 184 1.000 38.633 57.159 5.823 -99.200 -91.000 TRP 185 1.040 41.093 56.402 -1.788 -99.200 -91.000 TRP6 185 1.020 42.353 55.204 -3.375 -99.200 -91.000 PHE 186 1.000 32.505 52.400 2.955 -99.200 -91.000 PHE 189 1.000 33.052 42.006 -2.165 -99.200 -91.000 PHE 193 1.000 27.817 52.094 -0.825 -99.200 -91.000 TYR 196 0.840 21.875 60.333 2.617 -99.200 -91.000 TYR 209 0.840 37.901 52.212 -4.832 -99.200 -91.000 TYR 215 0.840 30.848 51.674 -11.543 -99.200 -91.000 PHE 230 1.000 24.124 64.202 -8.188 -99.200 -91.000 TYR 235 0.840 28.381 63.526 -5.837 -99.200 -91.000 PHE 242 1.000 37.147 44.410 -3.740 -99.200 -91.000 PHE 246 1.000 42.691 45.068 -4.657 -99.200 -91.000 PHE 252 1.000 47.620 58.289 -3.308 -99.200 -91.000 HIS 256 0.900 49.259 61.917 -5.049 -99.200 -91.000