============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 4 0.840 33.341 15.694 59.888 -99.200 -91.000 TYR 18 0.840 36.279 22.452 64.735 -99.200 -91.000 PHE 21 1.000 44.414 12.304 63.473 -99.200 -91.000 PHE 26 1.000 40.519 15.091 63.181 -99.200 -91.000 TYR 35 0.840 45.160 29.082 63.268 -99.200 -91.000 PHE 68 1.000 60.186 3.699 65.944 -99.200 -91.000 TRP 73 1.040 54.212 3.003 61.290 -99.200 -91.000 TRP6 73 1.020 52.825 2.818 59.391 -99.200 -91.000 TYR 86 0.840 51.137 -0.001 47.263 -99.200 -91.000 HIS 95 0.900 37.471 10.756 51.182 -99.200 -91.000 TYR 111 0.840 37.998 21.320 41.530 -99.200 -91.000 HIS 118 0.900 48.000 22.913 44.648 -99.200 -91.000 PHE 126 1.000 50.826 9.826 51.729 -99.200 -91.000 TYR 128 0.840 58.694 6.507 43.903 -99.200 -91.000 PHE 129 1.000 58.780 8.312 48.609 -99.200 -91.000 TRP 132 1.040 61.156 3.499 46.791 -99.200 -91.000 TRP6 132 1.020 62.981 2.104 46.144 -99.200 -91.000 TRP 169 1.040 53.145 30.364 53.154 -99.200 -91.000 TRP6 169 1.020 53.270 31.207 50.955 -99.200 -91.000 TYR 171 0.840 52.969 23.634 44.900 -99.200 -91.000 TRP 178 1.040 56.105 16.242 47.099 -99.200 -91.000 TRP6 178 1.020 57.468 17.958 46.196 -99.200 -91.000 PHE 205 1.000 47.771 12.646 55.289 -99.200 -91.000 HIS 236 0.900 59.529 16.056 72.891 -99.200 -91.000 PHE 244 1.000 62.017 24.925 57.526 -99.200 -91.000 HIS 253 0.900 65.661 29.697 65.773 -99.200 -91.000 PHE 279 1.000 72.164 29.185 25.596 -99.200 -91.000 PHE 296 1.000 53.737 35.024 34.635 -99.200 -91.000 PHE 297 1.000 52.287 24.505 38.356 -99.200 -91.000 PHE 310 1.000 70.627 35.100 33.880 -99.200 -91.000 HIS 316 0.900 65.042 41.326 26.189 -99.200 -91.000 PHE 319 1.000 60.735 34.709 26.773 -99.200 -91.000 HIS 342 0.900 47.704 35.057 38.758 -99.200 -91.000 HIS 347 0.900 50.418 34.055 53.627 -99.200 -91.000 HIS 350 0.900 53.901 35.613 49.051 -99.200 -91.000 TYR 357 0.840 60.846 40.661 44.474 -99.200 -91.000 PHE 380 1.000 43.944 38.614 51.375 -99.200 -91.000 PHE 381 1.000 41.848 37.088 43.198 -99.200 -91.000 PHE 382 1.000 51.882 41.441 42.827 -99.200 -91.000 PHE 387 1.000 59.840 44.582 38.010 -99.200 -91.000 HIS 393 0.900 73.084 47.076 39.944 -99.200 -91.000 TYR 395 0.840 65.199 42.938 47.532 -99.200 -91.000 PHE 402 1.000 57.360 30.424 47.560 -99.200 -91.000 PHE 411 1.000 72.079 34.335 27.032 -99.200 -91.000 PHE 428 1.000 68.577 32.031 47.868 -99.200 -91.000 PHE 435 1.000 62.789 26.928 28.387 -99.200 -91.000 TYR 444 0.840 80.143 24.225 28.891 -99.200 -91.000 PHE 455 1.000 62.663 21.336 36.117 -99.200 -91.000 TYR 459 0.840 61.741 25.999 35.490 -99.200 -91.000 PHE 468 1.000 62.294 20.290 45.131 -99.200 -91.000 PHE 471 1.000 73.333 20.545 43.927 -99.200 -91.000 PHE 476 1.000 71.606 20.194 55.269 -99.200 -91.000 TYR 488 0.840 61.822 11.377 56.362 -99.200 -91.000 PHE 496 1.000 76.355 -11.949 62.557 -99.200 -91.000 TYR 498 0.840 81.356 -17.154 60.288 -99.200 -91.000