============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 10 0.900 55.005 28.320 91.671 -99.200 -91.000 TYR 16 0.840 47.607 18.218 78.619 -99.200 -91.000 TRP 21 1.040 51.091 19.821 81.321 -99.200 -91.000 TRP6 21 1.020 50.668 21.819 80.145 -99.200 -91.000 TYR 36 0.840 57.297 48.967 80.196 -99.200 -91.000 PHE 42 1.000 57.483 30.507 81.018 -99.200 -91.000 PHE 63 1.000 34.522 12.556 67.334 -99.200 -91.000 TRP 68 1.040 34.387 16.145 75.546 -99.200 -91.000 TRP6 68 1.020 33.797 16.490 77.795 -99.200 -91.000 HIS 90 0.900 43.389 30.007 89.413 -99.200 -91.000 TYR 110 0.840 42.261 43.223 86.680 -99.200 -91.000 HIS 117 0.900 32.638 33.344 84.770 -99.200 -91.000 PHE 120 1.000 36.301 28.585 78.391 -99.200 -91.000 TYR 122 0.840 25.796 31.764 74.390 -99.200 -91.000 PHE 123 1.000 29.879 29.147 72.731 -99.200 -91.000 TRP 160 1.040 50.140 38.825 66.675 -99.200 -91.000 TRP6 160 1.020 49.433 41.078 66.761 -99.200 -91.000 TYR 162 0.840 41.858 41.942 72.135 -99.200 -91.000 TRP 169 1.040 35.550 34.792 71.461 -99.200 -91.000 TRP6 169 1.020 35.454 36.466 69.811 -99.200 -91.000 PHE 197 1.000 45.217 23.430 75.916 -99.200 -91.000 PHE 205 1.000 37.655 19.021 79.877 -99.200 -91.000 HIS 227 0.900 46.785 13.973 59.980 -99.200 -91.000 PHE 235 1.000 44.479 32.049 60.620 -99.200 -91.000 HIS 244 0.900 50.031 28.242 53.218 -99.200 -91.000 PHE 269 1.000 25.103 59.726 58.621 -99.200 -91.000 PHE 274 1.000 32.378 67.427 67.685 -99.200 -91.000 TYR 286 0.840 44.069 56.566 68.224 -99.200 -91.000 PHE 287 1.000 39.011 51.400 74.196 -99.200 -91.000 HIS 288 0.900 46.243 44.859 72.389 -99.200 -91.000 PHE 309 1.000 35.821 63.106 64.177 -99.200 -91.000 PHE 326 1.000 51.871 44.047 84.597 -99.200 -91.000 HIS 340 0.900 51.345 44.797 63.902 -99.200 -91.000 TYR 347 0.840 50.394 49.602 55.519 -99.200 -91.000 PHE 375 1.000 55.322 51.815 75.054 -99.200 -91.000 PHE 376 1.000 54.011 54.260 64.727 -99.200 -91.000 PHE 396 1.000 45.103 43.799 63.960 -99.200 -91.000 PHE 405 1.000 29.309 60.864 55.907 -99.200 -91.000 TYR 420 0.840 40.331 43.503 55.176 -99.200 -91.000 PHE 427 1.000 29.379 56.500 67.416 -99.200 -91.000 TRP 447 1.040 29.362 47.414 67.635 -99.200 -91.000 TRP6 447 1.020 31.523 47.424 66.693 -99.200 -91.000 PHE 451 1.000 34.359 51.115 66.359 -99.200 -91.000 HIS 452 0.900 36.687 48.750 70.052 -99.200 -91.000 TYR 454 0.840 34.624 41.488 71.702 -99.200 -91.000 PHE 455 1.000 26.188 41.144 73.023 -99.200 -91.000 TRP 460 1.040 33.649 39.101 65.728 -99.200 -91.000 TRP6 460 1.020 33.263 41.385 66.118 -99.200 -91.000 TYR 463 0.840 27.732 40.676 55.445 -99.200 -91.000 TYR 480 0.840 34.107 24.523 67.104 -99.200 -91.000 HIS 485 0.900 17.007 12.330 56.294 -99.200 -91.000 TRP 497 1.040 14.411 0.005 37.895 -99.200 -91.000 TRP6 497 1.020 13.158 1.951 37.473 -99.200 -91.000 PHE 498 1.000 17.740 -2.679 38.516 -99.200 -91.000