============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 25 0.900 3.883 -6.199 7.640 -99.200 -91.000 TYR 26 0.840 3.583 -4.277 11.991 -99.200 -91.000 PHE 33 1.000 -8.276 -1.556 14.040 -99.200 -91.000 HIS 43 0.900 3.784 16.962 -3.551 -99.200 -91.000 TYR 53 0.840 -0.364 2.741 -0.631 -99.200 -91.000 HIS 59 0.900 -6.171 10.616 -2.538 -99.200 -91.000 HIS 74 0.900 -1.106 33.934 15.014 -99.200 -91.000 PHE 77 1.000 4.269 31.856 13.685 -99.200 -91.000 TYR 80 0.840 2.685 26.090 13.093 -99.200 -91.000 TYR 81 0.840 -3.897 31.727 11.095 -99.200 -91.000 HIS 86 0.900 -5.719 17.952 5.877 -99.200 -91.000 TYR 87 0.840 -4.979 17.644 12.548 -99.200 -91.000 TRP 89 1.040 -13.111 19.105 4.239 -99.200 -91.000 TRP6 89 1.020 -12.128 17.161 3.313 -99.200 -91.000 PHE 95 1.000 -15.139 11.765 14.709 -99.200 -91.000 HIS 96 0.900 -20.273 16.465 11.470 -99.200 -91.000 PHE 98 1.000 -15.599 8.678 4.735 -99.200 -91.000 TYR 100 0.840 -15.852 5.174 9.576 -99.200 -91.000 PHE 116 1.000 -1.705 2.798 15.248 -99.200 -91.000 PHE 117 1.000 -3.628 -1.106 12.611 -99.200 -91.000 TYR 119 0.840 -2.314 2.043 23.176 -99.200 -91.000 PHE 120 1.000 -4.625 4.048 19.203 -99.200 -91.000 TYR 124 0.840 -14.266 2.596 20.408 -99.200 -91.000 TRP 134 1.040 -8.807 15.098 26.414 -99.200 -91.000 TRP6 134 1.020 -9.178 17.274 25.540 -99.200 -91.000 TRP 139 1.040 5.039 11.136 21.645 -99.200 -91.000 TRP6 139 1.020 6.285 10.440 19.746 -99.200 -91.000 TYR 157 0.840 3.098 4.918 33.182 -99.200 -91.000 PHE 161 1.000 2.022 17.976 26.987 -99.200 -91.000 PHE 162 1.000 -4.149 15.886 22.113 -99.200 -91.000 TRP 167 1.040 -4.716 12.826 18.129 -99.200 -91.000 TRP6 167 1.020 -6.769 13.979 18.453 -99.200 -91.000 TRP 174 1.040 -15.640 16.944 14.737 -99.200 -91.000 TRP6 174 1.020 -13.740 18.369 14.767 -99.200 -91.000 TRP 181 1.040 -10.305 23.059 14.503 -99.200 -91.000 TRP6 181 1.020 -9.681 21.246 15.898 -99.200 -91.000 PHE 185 1.000 0.224 28.767 16.118 -99.200 -91.000 TRP 186 1.040 -4.038 20.796 15.384 -99.200 -91.000 TRP6 186 1.020 -4.234 18.807 16.661 -99.200 -91.000 TRP 189 1.040 -8.590 26.039 20.981 -99.200 -91.000 TRP6 189 1.020 -9.995 24.210 20.491 -99.200 -91.000 PHE 212 1.000 7.908 8.199 8.227 -99.200 -91.000 PHE 216 1.000 17.547 12.080 19.438 -99.200 -91.000 PHE 223 1.000 0.244 -8.232 19.149 -99.200 -91.000 PHE 226 1.000 -1.212 -2.935 25.052 -99.200 -91.000 TYR 233 0.840 -3.302 -0.856 34.365 -99.200 -91.000 TYR 239 0.840 -3.152 5.848 36.701 -99.200 -91.000 PHE 243 1.000 1.310 6.170 38.647 -99.200 -91.000 TYR 248 0.840 2.470 12.257 46.144 -99.200 -91.000 TYR 273 0.840 7.025 19.341 40.469 -99.200 -91.000 PHE 279 1.000 8.455 20.184 35.595 -99.200 -91.000 PHE 282 1.000 14.614 19.641 41.979 -99.200 -91.000 TYR 301 0.840 -3.442 11.204 36.340 -99.200 -91.000 PHE 307 1.000 12.002 10.653 35.106 -99.200 -91.000 PHE 309 1.000 18.859 9.611 35.596 -99.200 -91.000 HIS 315 0.900 6.558 7.177 40.252 -99.200 -91.000 TRP 322 1.040 -0.751 19.266 41.243 -99.200 -91.000 TRP6 322 1.020 -2.721 18.495 40.179 -99.200 -91.000 TYR 325 0.840 -1.654 19.861 35.766 -99.200 -91.000 TRP 329 1.040 3.785 26.672 38.065 -99.200 -91.000 TRP6 329 1.020 4.853 24.784 39.017 -99.200 -91.000