============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 33 0.840 32.398 99.068 52.065 -99.200 -91.000 PHE 68 1.000 50.113 99.721 59.168 -99.200 -91.000 HIS 85 0.900 57.087 99.482 34.674 -99.200 -91.000 PHE 95 1.000 45.079 117.052 17.596 -99.200 -91.000 PHE 98 1.000 43.492 112.840 15.707 -99.200 -91.000 HIS 127 0.900 39.941 97.607 52.499 -99.200 -91.000 PHE 141 1.000 42.729 115.136 35.439 -99.200 -91.000 HIS 144 0.900 36.642 121.377 36.989 -99.200 -91.000 TYR 167 0.840 49.415 105.713 28.504 -99.200 -91.000 HIS 175 0.900 55.154 111.565 31.764 -99.200 -91.000 HIS 181 0.900 37.685 114.970 24.673 -99.200 -91.000 HIS 184 0.900 39.209 126.175 27.301 -99.200 -91.000 TYR 192 0.840 51.922 117.860 25.356 -99.200 -91.000 PHE 199 1.000 38.573 122.801 32.496 -99.200 -91.000 HIS 229 0.900 23.187 100.795 30.163 -99.200 -91.000 HIS 232 0.900 21.501 93.406 32.304 -99.200 -91.000 HIS 249 0.900 -0.705 78.796 17.179 -99.200 -91.000 PHE 253 1.000 5.763 83.287 23.452 -99.200 -91.000 HIS 254 0.900 -1.343 78.668 29.673 -99.200 -91.000 PHE 256 1.000 0.528 72.265 31.882 -99.200 -91.000 HIS 258 0.900 7.380 78.770 28.913 -99.200 -91.000 HIS 264 0.900 15.841 75.101 33.628 -99.200 -91.000 PHE 283 1.000 -1.465 92.697 13.515 -99.200 -91.000 HIS 286 0.900 -4.220 86.566 22.485 -99.200 -91.000 HIS 287 0.900 -4.429 77.164 25.725 -99.200 -91.000 TYR 301 0.840 11.996 73.175 17.144 -99.200 -91.000 TRP 309 1.040 18.295 80.515 21.275 -99.200 -91.000 TRP6 309 1.020 19.162 78.489 20.457 -99.200 -91.000 HIS 319 0.900 27.263 84.168 37.881 -99.200 -91.000 HIS 321 0.900 23.292 94.343 37.039 -99.200 -91.000 HIS 346 0.900 46.949 90.902 55.418 -99.200 -91.000 HIS 347 0.900 53.352 91.946 50.303 -99.200 -91.000 PHE 351 1.000 47.581 91.715 41.209 -99.200 -91.000 PHE 374 1.000 19.819 84.562 9.862 -99.200 -91.000 TYR 400 0.840 13.436 92.775 -7.027 -99.200 -91.000 HIS 401 0.900 10.631 97.290 2.276 -99.200 -91.000 TYR 412 0.840 24.042 93.612 10.127 -99.200 -91.000 HIS 418 0.900 36.165 85.693 14.175 -99.200 -91.000 HIS 426 0.900 43.400 82.349 21.854 -99.200 -91.000 HIS 461 0.900 13.458 90.370 14.360 -99.200 -91.000 TYR 463 0.840 13.040 99.113 7.205 -99.200 -91.000 PHE 476 1.000 -5.251 90.364 10.579 -99.200 -91.000 PHE 478 1.000 -8.625 91.675 -0.159 -99.200 -91.000 PHE 482 1.000 -12.421 89.262 -2.113 -99.200 -91.000 HIS 493 0.900 -21.337 86.712 -11.400 -99.200 -91.000 PHE 494 1.000 -21.439 80.935 -9.185 -99.200 -91.000 TYR 524 0.840 1.382 83.301 -8.667 -99.200 -91.000 TRP 530 1.040 -6.402 89.260 -5.704 -99.200 -91.000 TRP6 530 1.020 -7.488 87.989 -4.054 -99.200 -91.000 HIS 531 0.900 -8.031 87.409 -13.716 -99.200 -91.000 PHE 534 1.000 -12.051 84.958 -6.488 -99.200 -91.000 PHE 536 1.000 -6.733 75.066 -5.940 -99.200 -91.000 TRP 558 1.040 -18.245 83.763 -8.632 -99.200 -91.000 TRP6 558 1.020 -16.502 82.261 -8.074 -99.200 -91.000 PHE 577 1.000 -0.250 101.508 5.519 -99.200 -91.000 TRP 578 1.040 0.797 102.763 0.876 -99.200 -91.000 TRP6 578 1.020 2.854 102.913 2.041 -99.200 -91.000 TYR 590 0.840 -6.564 94.766 12.677 -99.200 -91.000 TYR 599 0.840 3.071 100.819 13.863 -99.200 -91.000 PHE 601 1.000 11.856 105.158 20.123 -99.200 -91.000 PHE 616 1.000 2.288 102.412 -6.427 -99.200 -91.000 TYR 632 0.840 24.180 101.356 14.896 -99.200 -91.000