============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TYR 3 0.840 55.019 104.517 27.833 -99.200 -91.000 PHE 8 1.000 61.485 89.850 27.865 -99.200 -91.000 TYR 33 0.840 38.695 91.473 -0.393 -99.200 -91.000 PHE 36 1.000 40.281 84.787 12.797 -99.200 -91.000 TYR 44 0.840 57.252 94.243 9.418 -99.200 -91.000 TRP 61 1.040 62.113 76.879 23.958 -99.200 -91.000 TRP6 61 1.020 61.649 75.145 22.422 -99.200 -91.000 TYR 71 0.840 47.522 56.909 27.333 -99.200 -91.000 PHE 77 1.000 48.198 64.941 36.302 -99.200 -91.000 TYR 78 0.840 52.544 62.222 39.424 -99.200 -91.000 HIS 79 0.900 56.799 71.676 37.514 -99.200 -91.000 PHE 88 1.000 45.329 79.639 38.212 -99.200 -91.000 PHE 90 1.000 39.944 77.147 41.238 -99.200 -91.000 HIS 92 0.900 39.563 67.166 43.209 -99.200 -91.000 HIS 97 0.900 42.701 70.669 22.327 -99.200 -91.000 TYR 116 0.840 17.312 81.945 31.615 -99.200 -91.000 TYR 122 0.840 30.221 87.560 22.279 -99.200 -91.000 PHE 123 1.000 36.440 84.475 23.500 -99.200 -91.000 TYR 128 0.840 28.485 76.222 18.760 -99.200 -91.000 HIS 129 0.900 32.384 74.125 23.297 -99.200 -91.000 PHE 137 1.000 26.509 85.487 27.889 -99.200 -91.000 HIS 146 0.900 28.130 95.575 26.211 -99.200 -91.000 PHE 154 1.000 39.986 97.550 38.860 -99.200 -91.000 TYR 177 0.840 28.532 77.632 34.103 -99.200 -91.000 HIS 207 0.900 19.728 84.377 46.122 -99.200 -91.000 PHE 212 1.000 31.917 75.913 37.914 -99.200 -91.000 TYR 213 0.840 36.561 83.882 39.382 -99.200 -91.000 TYR 223 0.840 50.452 96.022 36.053 -99.200 -91.000 PHE 224 1.000 44.893 96.362 33.344 -99.200 -91.000 PHE 232 1.000 43.143 94.017 46.692 -99.200 -91.000 HIS 242 0.900 45.861 80.745 47.049 -99.200 -91.000 PHE 245 1.000 41.938 81.926 39.251 -99.200 -91.000 TYR 247 0.840 37.119 86.606 47.032 -99.200 -91.000 PHE 266 1.000 45.136 75.284 34.252 -99.200 -91.000 PHE 275 1.000 39.751 65.056 39.844 -99.200 -91.000 TYR 285 0.840 33.773 65.290 23.815 -99.200 -91.000 TYR 291 0.840 47.125 61.714 27.290 -99.200 -91.000 TYR 312 0.840 55.250 95.132 39.639 -99.200 -91.000 TYR 314 0.840 55.266 88.155 31.911 -99.200 -91.000 HIS 317 0.900 58.028 94.545 28.499 -99.200 -91.000 TYR 324 0.840 55.658 103.221 23.065 -99.200 -91.000 HIS 343 0.900 43.548 90.950 25.301 -99.200 -91.000 PHE 346 1.000 40.194 94.550 21.950 -99.200 -91.000 PHE 352 1.000 41.141 103.755 11.386 -99.200 -91.000 HIS 355 0.900 34.041 105.200 5.586 -99.200 -91.000 PHE 361 1.000 29.174 92.085 7.419 -99.200 -91.000 TYR 371 0.840 48.399 91.225 4.701 -99.200 -91.000 HIS 395 0.900 24.457 89.945 10.488 -99.200 -91.000 HIS 396 0.900 23.892 87.200 19.361 -99.200 -91.000 TYR 412 0.840 55.665 90.901 17.462 -99.200 -91.000 TYR 414 0.840 58.419 99.743 25.206 -99.200 -91.000 HIS 416 0.900 59.681 94.208 16.549 -99.200 -91.000 TYR 428 0.840 41.959 108.652 12.334 -99.200 -91.000 HIS 430 0.900 44.891 105.970 3.158 -99.200 -91.000 PHE 439 1.000 28.990 86.877 6.821 -99.200 -91.000 TYR 441 0.840 32.155 79.221 4.132 -99.200 -91.000 PHE 448 1.000 35.149 84.032 15.592 -99.200 -91.000 PHE 449 1.000 37.801 80.899 15.532 -99.200 -91.000 PHE 453 1.000 33.549 88.663 5.840 -99.200 -91.000 TYR 455 0.840 36.966 95.531 -0.584 -99.200 -91.000