============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TRP 1 1.040 -24.783 69.691 -17.620 -99.200 -91.000 TRP6 1 1.020 -24.175 71.158 -15.855 -99.200 -91.000 TRP 3 1.040 -22.774 75.065 -12.807 -99.200 -91.000 TRP6 3 1.020 -24.853 74.691 -11.691 -99.200 -91.000 TYR 6 0.840 -29.446 71.946 -14.999 -99.200 -91.000 PHE 20 1.000 -22.303 79.210 -1.941 -99.200 -91.000 HIS 28 0.900 -7.570 83.023 -4.816 -99.200 -91.000 PHE 33 1.000 -2.694 69.096 2.477 -99.200 -91.000 HIS 46 0.900 -15.199 57.980 18.128 -99.200 -91.000 TYR 50 0.840 -6.948 66.901 17.746 -99.200 -91.000 PHE 51 1.000 -7.715 58.153 15.768 -99.200 -91.000 TYR 61 0.840 -8.526 74.325 -1.981 -99.200 -91.000 HIS 66 0.900 -5.396 54.245 5.306 -99.200 -91.000 PHE 67 1.000 -9.219 57.929 10.758 -99.200 -91.000 TYR 70 0.840 -6.892 52.570 13.744 -99.200 -91.000 HIS 74 0.900 -12.921 52.679 10.047 -99.200 -91.000 PHE 76 1.000 -11.066 62.038 7.518 -99.200 -91.000 TRP 77 1.040 -13.109 61.706 -0.679 -99.200 -91.000 TRP6 77 1.020 -11.543 62.292 -2.357 -99.200 -91.000 HIS 86 0.900 -4.926 71.053 13.566 -99.200 -91.000 TRP 90 1.040 -1.811 71.719 16.021 -99.200 -91.000 TRP6 90 1.020 -3.528 70.379 16.944 -99.200 -91.000 PHE 91 1.000 1.732 64.470 19.230 -99.200 -91.000 HIS 96 0.900 -4.846 70.302 20.788 -99.200 -91.000 TYR 104 0.840 3.776 52.708 16.162 -99.200 -91.000 PHE 109 1.000 3.796 58.796 16.299 -99.200 -91.000 TRP 111 1.040 4.391 63.279 14.071 -99.200 -91.000 TRP6 111 1.020 3.542 62.380 12.038 -99.200 -91.000 TYR 114 0.840 4.274 56.273 11.534 -99.200 -91.000 HIS 126 0.900 3.953 75.222 1.973 -99.200 -91.000 PHE 128 1.000 -1.111 70.632 7.467 -99.200 -91.000 HIS 133 0.900 1.700 78.806 14.711 -99.200 -91.000 PHE 140 1.000 -17.267 81.075 23.372 -99.200 -91.000 PHE 170 1.000 -16.547 77.786 21.126 -99.200 -91.000 HIS 173 0.900 -17.655 66.003 27.021 -99.200 -91.000 PHE 174 1.000 -23.854 68.466 23.958 -99.200 -91.000 TRP 177 1.040 -25.059 63.204 28.408 -99.200 -91.000 TRP6 177 1.020 -26.736 61.513 28.230 -99.200 -91.000 TYR 181 0.840 -24.487 62.087 22.514 -99.200 -91.000 TYR 183 0.840 -22.407 71.098 18.891 -99.200 -91.000 TRP 184 1.040 -13.884 70.448 16.582 -99.200 -91.000 TRP6 184 1.020 -12.172 71.550 17.806 -99.200 -91.000 TYR 191 0.840 -26.864 74.431 15.433 -99.200 -91.000 HIS 193 0.900 -28.834 79.288 23.014 -99.200 -91.000 TRP 197 1.040 -30.911 81.124 25.324 -99.200 -91.000 TRP6 197 1.020 -32.121 79.196 24.635 -99.200 -91.000 TYR 211 0.840 -26.275 67.550 38.988 -99.200 -91.000 PHE 217 1.000 -27.209 71.805 36.484 -99.200 -91.000 TRP 219 1.040 -26.364 76.482 34.216 -99.200 -91.000 TRP6 219 1.020 -24.375 75.401 33.466 -99.200 -91.000 TYR 222 0.840 -22.074 70.644 36.597 -99.200 -91.000 TRP 234 1.040 -17.491 89.459 27.864 -99.200 -91.000 TRP6 234 1.020 -15.701 88.707 26.490 -99.200 -91.000 PHE 236 1.000 -22.165 82.090 24.726 -99.200 -91.000 HIS 242 0.900 -29.772 80.223 4.694 -99.200 -91.000 PHE 244 1.000 -26.682 79.691 0.411 -99.200 -91.000 HIS 272 0.900 -28.520 80.909 11.922 -99.200 -91.000 HIS 277 0.900 -33.967 67.317 -5.857 -99.200 -91.000 PHE 278 1.000 -26.787 65.619 -3.932 -99.200 -91.000 TRP 281 1.040 -29.112 62.072 -8.695 -99.200 -91.000 TRP6 281 1.020 -28.479 59.799 -8.725 -99.200 -91.000 HIS 283 0.900 -37.654 66.251 -4.604 -99.200 -91.000 TYR 285 0.840 -30.978 58.605 -3.078 -99.200 -91.000 PHE 287 1.000 -27.263 66.737 1.686 -99.200 -91.000 TRP 288 1.040 -33.727 69.942 6.435 -99.200 -91.000 TRP6 288 1.020 -34.144 72.251 6.040 -99.200 -91.000 HIS 293 0.900 -20.745 70.090 5.847 -99.200 -91.000 HIS 297 0.900 -17.374 73.597 -2.054 -99.200 -91.000 TRP 301 1.040 -15.158 75.122 -4.671 -99.200 -91.000 TRP6 301 1.020 -14.687 72.831 -4.196 -99.200 -91.000 HIS 307 0.900 -14.325 66.848 -7.058 -99.200 -91.000