============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 8 0.840 -1.117 11.530 30.861 -99.200 -91.000 PHE 20 1.000 4.192 -5.518 43.181 -99.200 -91.000 TRP 22 1.040 2.562 -1.179 36.646 -99.200 -91.000 TRP6 22 1.020 3.817 -1.204 38.661 -99.200 -91.000 TYR 27 0.840 7.880 8.865 26.251 -99.200 -91.000 PHE 37 1.000 10.452 13.859 9.892 -99.200 -91.000 TRP 46 1.040 -5.910 4.461 30.092 -99.200 -91.000 TRP6 46 1.020 -3.701 5.276 29.883 -99.200 -91.000 PHE 55 1.000 9.562 -5.121 27.917 -99.200 -91.000 TYR 73 0.840 4.110 2.509 23.309 -99.200 -91.000 TRP 77 1.040 11.555 -3.962 35.681 -99.200 -91.000 TRP6 77 1.020 12.091 -2.811 33.683 -99.200 -91.000 PHE 90 1.000 13.941 9.201 32.365 -99.200 -91.000 TRP 91 1.040 19.164 2.370 30.386 -99.200 -91.000 TRP6 91 1.020 21.471 2.696 30.804 -99.200 -91.000 HIS 93 0.900 17.794 3.176 23.665 -99.200 -91.000 PHE 97 1.000 22.191 10.380 20.445 -99.200 -91.000 PHE 99 1.000 22.323 -0.145 17.001 -99.200 -91.000 TRP 106 1.040 21.269 -4.738 26.123 -99.200 -91.000 TRP6 106 1.020 22.233 -6.096 24.453 -99.200 -91.000 TYR 107 0.840 19.510 -1.130 27.687 -99.200 -91.000 PHE 112 1.000 20.638 -0.529 38.680 -99.200 -91.000 HIS 115 0.900 20.237 -7.517 43.661 -99.200 -91.000 TYR 125 0.840 16.669 7.687 22.919 -99.200 -91.000 PHE 130 1.000 11.275 7.317 10.863 -99.200 -91.000 PHE 132 1.000 18.476 12.357 17.875 -99.200 -91.000 HIS 134 0.900 19.426 21.337 11.411 -99.200 -91.000 PHE 139 1.000 11.077 19.665 4.024 -99.200 -91.000 TYR 143 0.840 7.204 19.885 9.762 -99.200 -91.000 TRP 160 1.040 3.656 9.493 31.820 -99.200 -91.000 TRP6 160 1.020 4.014 7.771 33.396 -99.200 -91.000 PHE 168 1.000 3.448 3.706 37.865 -99.200 -91.000 PHE 178 1.000 20.919 4.358 35.223 -99.200 -91.000 PHE 200 1.000 18.535 16.269 35.362 -99.200 -91.000 TYR 262 0.840 20.790 9.060 11.585 -99.200 -91.000 HIS 274 0.900 29.936 21.299 23.417 -99.200 -91.000 TYR 281 0.840 28.932 30.606 29.803 -99.200 -91.000 TYR 298 0.840 37.128 5.362 17.974 -99.200 -91.000 PHE 301 1.000 33.594 3.411 18.637 -99.200 -91.000 TRP 308 1.040 39.073 3.087 12.693 -99.200 -91.000 TRP6 308 1.020 39.887 5.305 12.775 -99.200 -91.000 TYR 334 0.840 50.620 10.362 26.994 -99.200 -91.000 TYR 335 0.840 48.074 9.738 22.606 -99.200 -91.000 TRP 346 1.040 45.697 -2.072 15.101 -99.200 -91.000 TRP6 346 1.020 43.994 -2.144 16.738 -99.200 -91.000 TRP 349 1.040 50.041 5.794 15.382 -99.200 -91.000 TRP6 349 1.020 51.243 7.539 16.432 -99.200 -91.000 TYR 355 0.840 42.638 13.639 25.531 -99.200 -91.000 PHE 358 1.000 34.086 6.959 23.629 -99.200 -91.000 TYR 377 0.840 31.289 11.109 44.697 -99.200 -91.000 TYR 379 0.840 32.689 4.966 35.772 -99.200 -91.000 PHE 381 1.000 34.151 -2.134 33.526 -99.200 -91.000 TYR 383 0.840 36.445 -8.225 34.715 -99.200 -91.000 HIS 391 0.900 31.858 -0.562 19.710 -99.200 -91.000 PHE 397 1.000 31.136 -6.540 34.635 -99.200 -91.000 PHE 399 1.000 20.805 -1.124 33.752 -99.200 -91.000 HIS 400 0.900 24.573 -8.395 40.371 -99.200 -91.000 HIS 403 0.900 20.588 -12.059 35.616 -99.200 -91.000 PHE 410 1.000 31.012 -15.197 24.871 -99.200 -91.000 HIS 425 0.900 22.829 -3.816 40.985 -99.200 -91.000 TYR 426 0.840 24.634 -4.241 46.134 -99.200 -91.000 TRP 428 1.040 26.040 3.330 38.087 -99.200 -91.000 TRP6 428 1.020 28.399 3.324 38.231 -99.200 -91.000 PHE 431 1.000 25.643 10.162 41.937 -99.200 -91.000 HIS 441 0.900 29.108 0.250 47.950 -99.200 -91.000 TRP 446 1.040 34.689 7.234 43.326 -99.200 -91.000 TRP6 446 1.020 33.043 6.111 42.045 -99.200 -91.000 TYR 449 0.840 37.787 15.718 38.625 -99.200 -91.000 PHE 457 1.000 36.874 2.557 43.575 -99.200 -91.000 PHE 459 1.000 33.902 1.006 40.000 -99.200 -91.000 HIS 464 0.900 43.894 0.722 41.451 -99.200 -91.000 PHE 470 1.000 41.297 9.300 32.441 -99.200 -91.000 TRP 477 1.040 45.745 15.217 23.567 -99.200 -91.000 TRP6 477 1.020 44.876 15.339 21.375 -99.200 -91.000