============================================================================= 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 1 0.840 -1.165 29.997 3.069 -99.200 -91.000 TYR 3 0.840 -2.789 24.591 6.646 -99.200 -91.000 HIS 18 0.900 2.477 26.423 3.513 -99.200 -91.000 PHE 19 1.000 4.552 22.602 11.001 -99.200 -91.000 TYR 20 0.840 -4.036 24.261 11.525 -99.200 -91.000 PHE 28 1.000 10.045 34.108 27.571 -99.200 -91.000 TYR 30 0.840 17.532 31.192 22.506 -99.200 -91.000 TYR 37 0.840 15.239 39.309 19.990 -99.200 -91.000 TYR 49 0.840 0.892 9.089 18.472 -99.200 -91.000 TYR 62 0.840 10.922 15.264 20.640 -99.200 -91.000 TYR 68 0.840 16.705 30.022 13.124 -99.200 -91.000 PHE 72 1.000 10.307 38.690 23.902 -99.200 -91.000 HIS 79 0.900 3.225 32.338 29.353 -99.200 -91.000 HIS 88 0.900 0.021 29.843 6.775 -99.200 -91.000 TYR 95 0.840 20.701 19.781 14.415 -99.200 -91.000 PHE 101 1.000 8.314 19.947 9.928 -99.200 -91.000 PHE 106 1.000 15.318 36.156 9.240 -99.200 -91.000 TYR 107 0.840 12.170 35.825 2.449 -99.200 -91.000 TRP 111 1.040 4.952 32.768 15.231 -99.200 -91.000 TRP6 111 1.020 3.525 33.495 16.976 -99.200 -91.000 PHE 114 1.000 -5.472 28.671 15.321 -99.200 -91.000 PHE 137 1.000 -2.871 31.137 22.532 -99.200 -91.000 PHE 139 1.000 -2.646 37.520 14.668 -99.200 -91.000 HIS 143 0.900 -3.985 42.274 8.710 -99.200 -91.000 TRP 160 1.040 -4.041 12.780 17.951 -99.200 -91.000 TRP6 160 1.020 -2.066 13.894 18.632 -99.200 -91.000 TYR 164 0.840 0.575 12.899 22.545 -99.200 -91.000 PHE 165 1.000 -0.628 17.254 26.013 -99.200 -91.000 TYR 168 0.840 -0.156 7.292 24.352 -99.200 -91.000 TYR 176 0.840 10.089 14.089 33.945 -99.200 -91.000 PHE 189 1.000 18.839 19.992 36.329 -99.200 -91.000 HIS 199 0.900 8.434 34.739 49.881 -99.200 -91.000 TYR 204 0.840 11.884 45.034 40.064 -99.200 -91.000 PHE 218 1.000 16.864 21.116 43.793 -99.200 -91.000 TYR 219 0.840 12.564 26.891 48.755 -99.200 -91.000 PHE 227 1.000 9.166 31.747 33.155 -99.200 -91.000 HIS 229 0.900 2.957 30.338 32.994 -99.200 -91.000 TYR 243 0.840 22.697 21.167 43.139 -99.200 -91.000 HIS 257 0.900 19.138 34.606 27.204 -99.200 -91.000 TYR 258 0.840 19.408 29.206 27.554 -99.200 -91.000 PHE 264 1.000 2.539 19.151 31.731 -99.200 -91.000 HIS 282 0.900 3.503 22.700 55.601 -99.200 -91.000 HIS 307 0.900 -12.367 33.436 52.421 -99.200 -91.000 PHE 319 1.000 -3.090 48.800 55.322 -99.200 -91.000 HIS 320 0.900 0.296 53.656 50.735 -99.200 -91.000 HIS 321 0.900 -2.752 52.895 44.862 -99.200 -91.000 PHE 334 1.000 -10.128 44.177 49.895 -99.200 -91.000 PHE 338 1.000 -0.062 40.369 57.169 -99.200 -91.000 TYR 339 0.840 8.391 42.136 56.177 -99.200 -91.000 TRP 351 1.040 -0.429 39.751 72.339 -99.200 -91.000 TRP6 351 1.020 0.407 38.008 70.979 -99.200 -91.000 TYR 355 0.840 -16.437 44.025 73.178 -99.200 -91.000 PHE 376 1.000 -6.495 35.497 71.263 -99.200 -91.000 PHE 380 1.000 -0.754 39.908 64.268 -99.200 -91.000 TYR 394 0.840 1.653 50.050 54.889 -99.200 -91.000 TYR 399 0.840 -8.641 45.393 67.669 -99.200 -91.000 PHE 408 1.000 -3.386 34.635 63.167 -99.200 -91.000 PHE 409 1.000 -2.541 34.738 68.113 -99.200 -91.000 HIS 417 0.900 -2.618 39.689 82.829 -99.200 -91.000 PHE 436 1.000 14.939 37.362 56.622 -99.200 -91.000 TYR 439 0.840 7.818 36.491 54.211 -99.200 -91.000 PHE 450 1.000 -8.623 51.445 61.978 -99.200 -91.000 TYR 451 0.840 -7.780 46.662 54.731 -99.200 -91.000 TYR 460 0.840 4.761 25.935 59.997 -99.200 -91.000