============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 19 0.840 25.313 40.107 48.897 -99.200 -91.000 TYR 24 0.840 25.824 34.296 59.570 -99.200 -91.000 HIS 32 0.900 47.380 30.965 50.158 -99.200 -91.000 TRP 52 1.040 64.227 9.492 51.443 -99.200 -91.000 TRP6 52 1.020 64.637 11.744 50.871 -99.200 -91.000 HIS 53 0.900 62.167 9.735 58.470 -99.200 -91.000 TRP 55 1.040 55.132 10.782 51.124 -99.200 -91.000 TRP6 55 1.020 56.401 11.954 49.518 -99.200 -91.000 HIS 58 0.900 58.488 22.695 60.660 -99.200 -91.000 TYR 59 0.840 51.570 21.635 56.048 -99.200 -91.000 HIS 81 0.900 29.461 25.714 63.423 -99.200 -91.000 TYR 83 0.840 28.606 29.011 59.746 -99.200 -91.000 TRP 97 1.040 43.643 20.103 57.177 -99.200 -91.000 TRP6 97 1.020 45.995 20.119 57.029 -99.200 -91.000 HIS 98 0.900 47.829 24.610 55.754 -99.200 -91.000 TYR 110 0.840 37.170 25.134 63.147 -99.200 -91.000 PHE 115 1.000 31.268 31.671 48.844 -99.200 -91.000 PHE 127 1.000 27.830 31.621 55.148 -99.200 -91.000 PHE 146 1.000 53.224 17.375 51.334 -99.200 -91.000 TYR 153 0.840 62.370 23.656 47.592 -99.200 -91.000 TRP 160 1.040 70.482 25.214 40.790 -99.200 -91.000 TRP6 160 1.020 69.971 25.077 43.087 -99.200 -91.000 PHE 190 1.000 56.995 23.461 6.362 -99.200 -91.000 PHE 195 1.000 50.241 26.231 -2.327 -99.200 -91.000 TRP 196 1.040 53.028 29.004 -8.994 -99.200 -91.000 TRP6 196 1.020 53.291 31.199 -9.803 -99.200 -91.000 HIS 216 0.900 38.386 19.419 -8.220 -99.200 -91.000 PHE 222 1.000 45.197 24.791 -11.493 -99.200 -91.000 TYR 242 0.840 36.195 30.314 -17.995 -99.200 -91.000 PHE 260 1.000 34.300 33.510 27.188 -99.200 -91.000 PHE 275 1.000 42.164 42.744 28.283 -99.200 -91.000 TYR 288 0.840 34.976 34.427 43.396 -99.200 -91.000 TYR 292 0.840 30.925 44.229 40.266 -99.200 -91.000 TYR 295 0.840 36.699 29.717 42.209 -99.200 -91.000 TYR 314 0.840 19.746 41.968 28.952 -99.200 -91.000 PHE 319 1.000 19.697 41.647 22.527 -99.200 -91.000 TYR 323 0.840 17.222 38.617 17.833 -99.200 -91.000 TYR 331 0.840 26.047 26.050 25.170 -99.200 -91.000 TYR 359 0.840 30.013 42.195 33.990 -99.200 -91.000 TRP 363 1.040 25.969 41.163 30.182 -99.200 -91.000 TRP6 363 1.020 25.062 41.865 28.121 -99.200 -91.000 PHE 366 1.000 24.567 34.177 31.452 -99.200 -91.000 TYR 376 0.840 25.313 33.573 8.476 -99.200 -91.000 PHE 388 1.000 42.227 23.957 -16.626 -99.200 -91.000 PHE 399 1.000 17.076 35.799 13.936 -99.200 -91.000 TRP 402 1.040 25.353 33.311 17.330 -99.200 -91.000 TRP6 402 1.020 27.571 34.076 17.575 -99.200 -91.000 HIS 433 0.900 48.879 31.296 -2.905 -99.200 -91.000 PHE 434 1.000 58.191 28.564 -0.662 -99.200 -91.000 PHE 441 1.000 52.371 25.319 21.115 -99.200 -91.000 TYR 461 0.840 44.085 25.205 31.835 -99.200 -91.000 TYR 473 0.840 63.805 26.661 31.872 -99.200 -91.000 PHE 481 1.000 54.193 31.312 24.870 -99.200 -91.000 TYR 482 0.840 59.680 33.853 18.158 -99.200 -91.000 PHE 498 1.000 65.307 13.783 36.213 -99.200 -91.000 TYR 504 0.840 54.136 16.349 25.404 -99.200 -91.000 PHE 506 1.000 54.322 7.122 32.246 -99.200 -91.000 HIS 520 0.900 37.893 7.489 50.621 -99.200 -91.000 TRP 524 1.040 47.503 12.024 51.920 -99.200 -91.000 TRP6 524 1.020 49.131 13.678 52.337 -99.200 -91.000 HIS 530 0.900 53.338 4.668 40.615 -99.200 -91.000 PHE 531 1.000 56.695 12.651 42.463 -99.200 -91.000 PHE 532 1.000 61.141 10.442 47.002 -99.200 -91.000 PHE 535 1.000 62.248 13.327 41.534 -99.200 -91.000