============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 5 1.000 70.260 18.203 -23.873 -99.200 -91.000 TYR 9 0.840 63.949 19.492 -21.376 -99.200 -91.000 PHE 22 1.000 60.739 41.998 -16.749 -99.200 -91.000 PHE 24 1.000 63.045 38.574 -22.127 -99.200 -91.000 TRP 25 1.040 65.914 30.710 -21.935 -99.200 -91.000 TRP6 25 1.020 63.625 30.198 -22.263 -99.200 -91.000 PHE 29 1.000 74.396 33.882 -19.732 -99.200 -91.000 TYR 30 0.840 63.937 32.391 -17.298 -99.200 -91.000 PHE 33 1.000 61.386 41.770 -10.676 -99.200 -91.000 PHE 34 1.000 62.932 37.429 -8.395 -99.200 -91.000 PHE 39 1.000 72.798 44.299 -17.003 -99.200 -91.000 PHE 40 1.000 69.105 48.694 -10.024 -99.200 -91.000 PHE 41 1.000 69.312 44.615 -6.428 -99.200 -91.000 TRP 51 1.040 82.648 57.888 -7.861 -99.200 -91.000 TRP6 51 1.020 80.999 58.470 -6.271 -99.200 -91.000 TRP 59 1.040 91.289 53.534 -13.483 -99.200 -91.000 TRP6 59 1.020 89.032 53.026 -12.973 -99.200 -91.000 TYR 67 0.840 90.219 49.287 3.266 -99.200 -91.000 TYR 73 0.840 82.111 57.449 9.563 -99.200 -91.000 TRP 86 1.040 82.110 47.400 2.728 -99.200 -91.000 TRP6 86 1.020 80.415 46.860 4.284 -99.200 -91.000 PHE 97 1.000 76.497 38.055 -3.623 -99.200 -91.000 TRP 100 1.040 73.081 33.291 -9.506 -99.200 -91.000 TRP6 100 1.020 73.691 34.117 -11.636 -99.200 -91.000 TYR 115 0.840 61.163 24.733 -6.072 -99.200 -91.000 HIS 116 0.900 66.504 18.956 -3.700 -99.200 -91.000 PHE 119 1.000 67.654 24.386 1.997 -99.200 -91.000 PHE 121 1.000 73.838 31.812 -4.505 -99.200 -91.000 PHE 123 1.000 72.504 25.850 4.384 -99.200 -91.000 TYR 128 0.840 78.157 39.328 1.151 -99.200 -91.000 PHE 134 1.000 72.524 37.847 9.174 -99.200 -91.000 TRP 142 1.040 77.144 49.674 9.166 -99.200 -91.000 TRP6 142 1.020 75.807 47.774 8.731 -99.200 -91.000 TYR 144 0.840 83.904 45.558 15.365 -99.200 -91.000 PHE 146 1.000 84.066 40.202 3.184 -99.200 -91.000 TYR 148 0.840 82.536 44.330 -0.133 -99.200 -91.000 TRP 151 1.040 96.594 40.434 -3.617 -99.200 -91.000 TRP6 151 1.020 97.334 38.271 -3.009 -99.200 -91.000 HIS 153 0.900 89.446 38.573 0.101 -99.200 -91.000 TRP 156 1.040 87.959 41.663 8.075 -99.200 -91.000 TRP6 156 1.020 86.899 39.552 8.180 -99.200 -91.000 TYR 162 0.840 97.897 35.260 13.260 -99.200 -91.000 TYR 164 0.840 88.733 37.419 18.136 -99.200 -91.000 PHE 167 1.000 88.918 32.640 14.228 -99.200 -91.000 HIS 168 0.900 95.427 26.637 12.792 -99.200 -91.000 TYR 169 0.840 94.761 26.226 20.138 -99.200 -91.000 HIS 173 0.900 88.795 28.296 11.748 -99.200 -91.000 PHE 179 1.000 80.563 18.749 9.006 -99.200 -91.000 PHE 180 1.000 84.741 24.863 3.936 -99.200 -91.000 PHE 181 1.000 91.424 20.281 5.884 -99.200 -91.000 HIS 190 0.900 79.771 11.121 -6.997 -99.200 -91.000 HIS 211 0.900 81.131 -4.394 -12.362 -99.200 -91.000 PHE 215 1.000 87.546 0.992 -5.639 -99.200 -91.000 PHE 216 1.000 84.693 4.091 -1.827 -99.200 -91.000 TYR 222 0.840 78.260 2.422 4.150 -99.200 -91.000 HIS 230 0.900 75.346 11.967 -6.754 -99.200 -91.000 PHE 242 1.000 74.693 25.739 11.237 -99.200 -91.000 PHE 243 1.000 78.852 22.818 12.690 -99.200 -91.000 TRP 255 1.040 86.441 33.149 23.005 -99.200 -91.000 TRP6 255 1.020 86.753 32.320 25.199 -99.200 -91.000 PHE 256 1.000 84.768 39.432 25.465 -99.200 -91.000 TRP 259 1.040 87.998 31.732 19.202 -99.200 -91.000 TRP6 259 1.020 86.106 30.796 20.270 -99.200 -91.000 TRP 262 1.040 85.386 27.671 24.654 -99.200 -91.000 TRP6 262 1.020 85.343 25.474 23.771 -99.200 -91.000 TRP 263 1.040 90.119 24.597 22.839 -99.200 -91.000 TRP6 263 1.020 88.962 22.678 22.078 -99.200 -91.000 TRP 265 1.040 85.217 23.795 27.863 -99.200 -91.000 TRP6 265 1.020 84.031 21.780 28.212 -99.200 -91.000 TRP 266 1.040 88.672 18.066 28.332 -99.200 -91.000 TRP6 266 1.020 86.796 16.668 27.987 -99.200 -91.000 TRP 271 1.040 85.919 14.645 35.663 -99.200 -91.000 TRP6 271 1.020 83.862 15.729 35.235 -99.200 -91.000 TRP 272 1.040 89.684 16.225 33.972 -99.200 -91.000 TRP6 272 1.020 88.660 14.705 32.477 -99.200 -91.000