============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. PHE 1 1.000 60.329 1.163 71.157 -99.200 -91.000 TYR 7 0.840 58.998 0.480 75.987 -99.200 -91.000 TYR 9 0.840 59.303 7.371 74.356 -99.200 -91.000 TYR 11 0.840 57.251 14.284 67.828 -99.200 -91.000 PHE 14 1.000 60.408 24.995 67.000 -99.200 -91.000 HIS 38 0.900 50.447 -0.210 73.110 -99.200 -91.000 HIS 40 0.900 52.726 -5.230 69.478 -99.200 -91.000 HIS 42 0.900 57.692 -13.334 65.242 -99.200 -91.000 TYR 56 0.840 48.603 30.341 63.358 -99.200 -91.000 PHE 57 1.000 56.949 31.359 65.950 -99.200 -91.000 TRP 61 1.040 63.153 31.611 66.888 -99.200 -91.000 TRP6 61 1.020 61.658 30.116 67.935 -99.200 -91.000 PHE 66 1.000 55.629 27.693 68.739 -99.200 -91.000 TYR 67 0.840 49.327 32.972 67.949 -99.200 -91.000 TYR 73 0.840 44.449 22.133 59.955 -99.200 -91.000 HIS 75 0.900 37.052 14.908 58.037 -99.200 -91.000 PHE 76 1.000 47.356 15.104 58.900 -99.200 -91.000 PHE 86 1.000 57.818 1.438 65.539 -99.200 -91.000 TYR 88 0.840 63.652 0.668 67.329 -99.200 -91.000 TYR 97 0.840 54.696 -3.372 58.040 -99.200 -91.000 PHE 117 1.000 61.226 6.359 69.571 -99.200 -91.000 PHE 128 1.000 79.015 4.840 66.754 -99.200 -91.000 TYR 143 0.840 74.994 7.326 66.156 -99.200 -91.000 TYR 149 0.840 75.036 13.975 85.094 -99.200 -91.000 HIS 167 0.900 67.539 8.132 48.010 -99.200 -91.000 TYR 170 0.840 66.928 16.013 44.899 -99.200 -91.000 TYR 177 0.840 65.105 22.782 29.340 -99.200 -91.000 TYR 197 0.840 68.251 13.808 64.522 -99.200 -91.000 TYR 199 0.840 68.986 10.103 70.194 -99.200 -91.000 PHE 202 1.000 66.740 5.337 81.662 -99.200 -91.000 TYR 208 0.840 72.451 0.455 73.225 -99.200 -91.000 HIS 214 0.900 65.844 17.468 74.580 -99.200 -91.000 PHE 224 1.000 71.357 37.497 46.087 -99.200 -91.000 TYR 264 0.840 58.358 13.588 52.715 -99.200 -91.000 PHE 266 1.000 59.088 14.705 48.006 -99.200 -91.000 PHE 278 1.000 47.162 30.553 44.447 -99.200 -91.000 HIS 290 0.900 33.036 26.980 35.079 -99.200 -91.000 HIS 295 0.900 38.872 38.815 39.260 -99.200 -91.000 HIS 305 0.900 41.460 43.413 38.690 -99.200 -91.000 PHE 312 1.000 48.037 31.978 33.347 -99.200 -91.000 PHE 318 1.000 41.700 26.178 43.307 -99.200 -91.000 TRP 331 1.040 37.594 22.907 24.047 -99.200 -91.000 TRP6 331 1.020 38.854 24.820 23.526 -99.200 -91.000 HIS 332 0.900 29.864 20.936 25.808 -99.200 -91.000 HIS 335 0.900 33.462 24.852 22.129 -99.200 -91.000 TYR 340 0.840 34.492 33.385 29.895 -99.200 -91.000 TRP 343 1.040 41.987 35.237 29.808 -99.200 -91.000 TRP6 343 1.020 43.943 35.656 31.079 -99.200 -91.000 PHE 359 1.000 41.667 20.799 26.667 -99.200 -91.000 TYR 394 0.840 48.485 10.954 28.154 -99.200 -91.000 PHE 403 1.000 44.714 20.699 13.596 -99.200 -91.000 TYR 418 0.840 58.996 11.959 21.930 -99.200 -91.000 PHE 423 1.000 68.465 18.092 28.247 -99.200 -91.000 TYR 425 0.840 61.265 9.875 32.177 -99.200 -91.000 HIS 441 0.900 67.695 6.668 18.615 -99.200 -91.000 PHE 478 1.000 72.030 10.429 9.148 -99.200 -91.000 TYR 489 0.840 73.680 10.747 4.895 -99.200 -91.000 PHE 520 1.000 90.701 21.379 14.965 -99.200 -91.000 PHE 537 1.000 88.449 20.115 21.710 -99.200 -91.000 PHE 538 1.000 88.480 25.187 21.946 -99.200 -91.000 PHE 565 1.000 85.065 29.227 15.061 -99.200 -91.000 TYR 567 0.840 96.039 32.703 17.744 -99.200 -91.000 PHE 581 1.000 82.210 29.669 29.866 -99.200 -91.000 TYR 606 0.840 91.031 35.100 6.218 -99.200 -91.000 HIS 611 0.900 83.222 32.933 26.799 -99.200 -91.000 PHE 615 1.000 80.190 34.094 39.192 -99.200 -91.000 TYR 627 0.840 79.369 37.274 15.863 -99.200 -91.000 PHE 628 1.000 80.605 30.088 18.629 -99.200 -91.000 TYR 652 0.840 72.655 23.335 39.878 -99.200 -91.000 PHE 659 1.000 67.970 34.932 18.850 -99.200 -91.000 TYR 671 0.840 79.501 36.022 -2.485 -99.200 -91.000 TRP 673 1.040 76.436 4.107 -3.120 -99.200 -91.000 TRP6 673 1.020 76.253 6.078 -4.407 -99.200 -91.000 TYR 686 0.840 70.367 27.479 15.308 -99.200 -91.000 HIS 690 0.900 65.511 28.232 29.253 -99.200 -91.000 PHE 696 1.000 63.949 23.170 11.558 -99.200 -91.000 TYR 726 0.840 53.457 36.050 30.012 -99.200 -91.000 TYR 733 0.840 65.673 21.040 47.146 -99.200 -91.000 PHE 763 1.000 40.812 54.633 3.417 -99.200 -91.000 HIS 793 0.900 51.364 39.727 40.670 -99.200 -91.000 HIS 812 0.900 53.292 38.450 45.134 -99.200 -91.000 TYR 813 0.840 61.450 41.333 44.365 -99.200 -91.000 PHE 834 1.000 52.789 59.471 11.365 -99.200 -91.000 PHE 841 1.000 50.238 60.742 29.450 -99.200 -91.000 PHE 857 1.000 53.608 31.545 53.243 -99.200 -91.000 HIS 880 0.900 65.762 58.695 65.390 -99.200 -91.000 PHE 907 1.000 61.952 55.939 40.249 -99.200 -91.000 PHE 916 1.000 66.537 47.441 60.438 -99.200 -91.000 TYR 923 0.840 69.592 40.053 56.382 -99.200 -91.000 TYR 929 0.840 61.436 49.851 45.169 -99.200 -91.000 TYR 934 0.840 54.255 60.711 39.432 -99.200 -91.000