============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 2 0.900 54.733 -9.605 7.644 -99.200 -91.000 PHE 4 1.000 63.999 -1.474 11.387 -99.200 -91.000 TRP 12 1.040 61.531 4.485 0.992 -99.200 -91.000 TRP6 12 1.020 60.969 4.669 3.294 -99.200 -91.000 TRP 16 1.040 51.923 1.172 4.399 -99.200 -91.000 TRP6 16 1.020 53.341 3.001 4.889 -99.200 -91.000 TYR 19 0.840 56.844 1.561 9.183 -99.200 -91.000 HIS 25 0.900 53.566 -10.084 16.852 -99.200 -91.000 HIS 29 0.900 63.432 -5.331 16.287 -99.200 -91.000 HIS 30 0.900 69.868 -4.718 20.861 -99.200 -91.000 TYR 39 0.840 78.579 1.706 13.091 -99.200 -91.000 TYR 41 0.840 69.377 0.413 14.023 -99.200 -91.000 TYR 42 0.840 68.082 -0.973 22.115 -99.200 -91.000 HIS 47 0.900 50.567 8.923 18.940 -99.200 -91.000 TRP 51 1.040 52.757 12.973 22.258 -99.200 -91.000 TRP6 51 1.020 52.179 14.286 20.376 -99.200 -91.000 HIS 57 0.900 64.753 19.039 25.612 -99.200 -91.000 PHE 60 1.000 64.373 8.625 24.391 -99.200 -91.000 TYR 70 0.840 75.684 3.966 16.970 -99.200 -91.000 HIS 79 0.900 82.871 19.085 16.231 -99.200 -91.000 HIS 92 0.900 66.182 23.711 18.718 -99.200 -91.000 PHE 95 1.000 69.724 29.689 13.893 -99.200 -91.000 PHE 103 1.000 60.473 29.158 9.259 -99.200 -91.000 PHE 118 1.000 55.286 25.676 -10.407 -99.200 -91.000 PHE 139 1.000 52.188 16.351 -6.769 -99.200 -91.000 HIS 149 0.900 57.428 33.599 0.821 -99.200 -91.000 TYR 150 0.840 58.104 29.896 4.806 -99.200 -91.000 TRP 158 1.040 62.028 32.329 -5.977 -99.200 -91.000 TRP6 158 1.020 59.675 32.269 -5.734 -99.200 -91.000 PHE 161 1.000 66.982 28.152 -3.121 -99.200 -91.000 TRP 164 1.040 72.984 26.762 -7.169 -99.200 -91.000 TRP6 164 1.020 72.521 28.971 -6.444 -99.200 -91.000 TYR 186 0.840 71.448 33.762 -4.145 -99.200 -91.000 PHE 187 1.000 70.629 31.214 0.405 -99.200 -91.000 HIS 205 0.900 61.968 38.702 11.199 -99.200 -91.000 PHE 226 1.000 66.860 28.734 8.727 -99.200 -91.000 PHE 228 1.000 73.089 20.759 3.385 -99.200 -91.000 HIS 250 0.900 43.396 5.767 -9.303 -99.200 -91.000 TYR 308 0.840 59.371 11.461 13.997 -99.200 -91.000 TYR 318 0.840 46.475 8.503 14.926 -99.200 -91.000 PHE 337 1.000 54.008 18.780 9.455 -99.200 -91.000 HIS 339 0.900 54.903 16.296 21.439 -99.200 -91.000 HIS 342 0.900 65.379 19.734 17.626 -99.200 -91.000 HIS 343 0.900 55.267 21.126 15.240 -99.200 -91.000 PHE 368 1.000 43.659 11.641 -9.253 -99.200 -91.000 TRP 377 1.040 57.615 4.194 -3.771 -99.200 -91.000 TRP6 377 1.020 56.392 5.869 -2.632 -99.200 -91.000 TYR 382 0.840 67.489 7.511 8.309 -99.200 -91.000 PHE 391 1.000 47.854 13.597 -12.767 -99.200 -91.000