============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 1 1.000 -14.168 58.855 69.504 -99.200 -91.000 PHE 12 1.000 -23.386 46.691 51.719 -99.200 -91.000 HIS 35 0.900 -7.959 53.127 47.129 -99.200 -91.000 PHE 36 1.000 -2.277 48.366 46.429 -99.200 -91.000 PHE 46 1.000 -18.263 40.982 38.446 -99.200 -91.000 PHE 49 1.000 -18.079 34.304 37.842 -99.200 -91.000 PHE 54 1.000 -24.105 33.799 35.861 -99.200 -91.000 PHE 73 1.000 -13.928 49.600 36.491 -99.200 -91.000 PHE 76 1.000 -18.888 46.879 34.390 -99.200 -91.000 TYR 78 0.840 -20.652 56.113 39.816 -99.200 -91.000 PHE 86 1.000 -28.817 51.239 32.894 -99.200 -91.000 PHE 93 1.000 -25.789 50.863 50.145 -99.200 -91.000 TYR 97 0.840 -28.043 57.142 59.754 -99.200 -91.000 HIS 106 0.900 -33.936 33.806 41.052 -99.200 -91.000 PHE 109 1.000 -25.688 40.385 47.101 -99.200 -91.000 TRP 114 1.040 -12.518 41.937 57.656 -99.200 -91.000 TRP6 114 1.020 -14.360 42.438 59.073 -99.200 -91.000 TRP 115 1.040 -14.885 45.982 54.343 -99.200 -91.000 TRP6 115 1.020 -12.525 45.877 54.589 -99.200 -91.000 TYR 118 0.840 -20.187 41.133 60.038 -99.200 -91.000 TRP 126 1.040 -33.803 42.132 53.656 -99.200 -91.000 TRP6 126 1.020 -33.886 42.352 51.292 -99.200 -91.000 TYR 131 0.840 -36.740 39.019 46.892 -99.200 -91.000 TYR 140 0.840 -15.040 35.472 52.155 -99.200 -91.000 PHE 145 1.000 -6.611 33.635 59.555 -99.200 -91.000 PHE 149 1.000 -5.042 41.472 55.644 -99.200 -91.000 TYR 150 0.840 -8.428 43.863 60.921 -99.200 -91.000 TRP 152 1.040 -5.348 36.792 68.811 -99.200 -91.000 TRP6 152 1.020 -3.891 35.708 70.340 -99.200 -91.000 TYR 156 0.840 -7.523 37.157 64.765 -99.200 -91.000 TYR 163 0.840 -11.887 33.723 56.709 -99.200 -91.000 TYR 165 0.840 -23.048 32.274 55.604 -99.200 -91.000 PHE 173 1.000 -9.486 28.990 50.459 -99.200 -91.000 TYR 181 0.840 -3.149 30.034 57.891 -99.200 -91.000 PHE 182 1.000 -8.564 30.822 54.969 -99.200 -91.000 TYR 187 0.840 -11.087 29.069 59.474 -99.200 -91.000 PHE 189 1.000 -14.646 28.571 53.402 -99.200 -91.000 TYR 193 0.840 -14.432 25.481 42.672 -99.200 -91.000 PHE 194 1.000 -5.705 25.241 44.035 -99.200 -91.000 PHE 195 1.000 -7.021 33.548 42.434 -99.200 -91.000 TYR 206 0.840 10.766 43.884 29.222 -99.200 -91.000 TYR 220 0.840 6.973 44.363 47.461 -99.200 -91.000 PHE 230 1.000 10.747 50.297 54.707 -99.200 -91.000 PHE 240 1.000 25.123 43.599 53.590 -99.200 -91.000 TYR 244 0.840 30.106 41.458 53.023 -99.200 -91.000 TRP 250 1.040 27.550 43.675 47.790 -99.200 -91.000 TRP6 250 1.020 26.248 42.238 46.443 -99.200 -91.000 HIS 259 0.900 11.706 53.751 51.416 -99.200 -91.000 HIS 269 0.900 22.423 57.765 52.376 -99.200 -91.000 TYR 281 0.840 9.645 44.593 39.600 -99.200 -91.000 HIS 298 0.900 -0.601 35.197 48.250 -99.200 -91.000 TYR 301 0.840 0.828 38.073 43.506 -99.200 -91.000 HIS 307 0.900 10.225 31.913 38.277 -99.200 -91.000 PHE 308 1.000 12.841 39.102 35.199 -99.200 -91.000 TYR 317 0.840 2.545 32.905 59.263 -99.200 -91.000 TRP 325 1.040 6.506 26.782 46.281 -99.200 -91.000 TRP6 325 1.020 4.976 28.486 45.662 -99.200 -91.000 HIS 326 0.900 13.794 29.487 41.013 -99.200 -91.000 PHE 350 1.000 27.994 39.477 41.919 -99.200 -91.000 PHE 356 1.000 2.847 27.594 40.429 -99.200 -91.000 TYR 357 0.840 5.600 33.408 38.910 -99.200 -91.000 PHE 361 1.000 -8.636 34.216 37.329 -99.200 -91.000 PHE 363 1.000 -11.304 28.946 39.848 -99.200 -91.000