============================================================================= 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 1 0.900 0.263 -17.996 71.529 -99.200 -91.000 HIS 2 0.900 3.499 -8.258 72.263 -99.200 -91.000 TRP 6 1.040 -0.593 1.205 64.955 -99.200 -91.000 TRP6 6 1.020 -2.154 2.505 66.171 -99.200 -91.000 PHE 11 1.000 -3.550 13.104 54.271 -99.200 -91.000 TYR 17 0.840 -5.106 2.494 51.884 -99.200 -91.000 TYR 28 0.840 20.518 -1.997 74.565 -99.200 -91.000 PHE 29 1.000 16.775 3.869 65.759 -99.200 -91.000 TRP 33 1.040 21.686 6.402 69.819 -99.200 -91.000 TRP6 33 1.020 23.472 7.460 70.945 -99.200 -91.000 TYR 41 0.840 11.359 0.019 62.768 -99.200 -91.000 TYR 44 0.840 3.616 7.204 55.603 -99.200 -91.000 TRP 58 1.040 6.757 -1.603 58.264 -99.200 -91.000 TRP6 58 1.020 5.187 -3.286 58.806 -99.200 -91.000 TYR 62 0.840 9.709 -6.245 63.465 -99.200 -91.000 PHE 66 1.000 6.310 -3.244 53.710 -99.200 -91.000 HIS 81 0.900 5.754 4.675 39.458 -99.200 -91.000 HIS 86 0.900 18.146 7.371 55.858 -99.200 -91.000 HIS 91 0.900 13.174 4.466 57.887 -99.200 -91.000 HIS 104 0.900 5.397 -5.764 38.253 -99.200 -91.000 PHE 113 1.000 26.613 8.188 49.720 -99.200 -91.000 PHE 121 1.000 22.946 -0.433 53.364 -99.200 -91.000 TYR 122 0.840 18.972 -3.699 51.048 -99.200 -91.000 PHE 143 1.000 4.071 11.026 43.853 -99.200 -91.000 PHE 145 1.000 10.550 12.381 43.865 -99.200 -91.000 TRP 149 1.040 25.792 15.597 54.880 -99.200 -91.000 TRP6 149 1.020 27.050 13.640 55.278 -99.200 -91.000 HIS 151 0.900 21.091 8.918 60.437 -99.200 -91.000 TRP 152 1.040 23.221 7.119 57.152 -99.200 -91.000 TRP6 152 1.020 22.718 4.990 56.254 -99.200 -91.000 TYR 158 0.840 4.868 19.825 48.558 -99.200 -91.000 PHE 164 1.000 3.947 10.515 51.334 -99.200 -91.000 TYR 172 0.840 14.759 7.161 69.793 -99.200 -91.000 TYR 189 0.840 5.975 11.683 68.929 -99.200 -91.000 HIS 192 0.900 9.563 9.360 74.922 -99.200 -91.000 TYR 196 0.840 14.431 10.039 65.257 -99.200 -91.000 HIS 203 0.900 29.037 14.937 64.274 -99.200 -91.000 TYR 204 0.840 25.787 14.094 60.482 -99.200 -91.000 TYR 207 0.840 24.659 19.531 56.965 -99.200 -91.000 HIS 227 0.900 12.196 5.633 62.435 -99.200 -91.000 TRP 231 1.040 3.719 15.406 63.853 -99.200 -91.000 TRP6 231 1.020 3.397 16.717 65.779 -99.200 -91.000 HIS 241 0.900 10.211 19.475 70.268 -99.200 -91.000 TYR 242 0.840 12.756 16.965 63.923 -99.200 -91.000 TYR 259 0.840 26.435 13.495 90.928 -99.200 -91.000 TYR 262 0.840 35.430 4.242 96.699 -99.200 -91.000 PHE 264 1.000 35.721 11.184 100.000 -99.200 -91.000 PHE 280 1.000 19.253 28.595 88.191 -99.200 -91.000 TYR 285 0.840 20.036 12.542 83.353 -99.200 -91.000 PHE 287 1.000 27.198 7.961 84.146 -99.200 -91.000 PHE 310 1.000 29.558 18.154 81.945 -99.200 -91.000 TYR 315 0.840 39.606 4.403 86.845 -99.200 -91.000 HIS 320 0.900 33.666 6.673 86.661 -99.200 -91.000 PHE 324 1.000 29.434 6.031 75.955 -99.200 -91.000 TYR 335 0.840 22.524 21.967 71.456 -99.200 -91.000 PHE 342 1.000 30.886 22.449 91.424 -99.200 -91.000 HIS 345 0.900 45.465 17.802 92.759 -99.200 -91.000 TRP 347 1.040 47.252 9.116 92.198 -99.200 -91.000 TRP6 347 1.020 45.551 8.924 93.803 -99.200 -91.000 PHE 364 1.000 28.319 21.969 75.719 -99.200 -91.000 PHE 369 1.000 38.562 21.922 88.447 -99.200 -91.000