============================================================================= 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. PHE 17 1.000 41.064 -10.827 25.666 -99.200 -91.000 HIS 20 0.900 47.017 -0.306 22.015 -99.200 -91.000 HIS 21 0.900 44.067 3.259 29.334 -99.200 -91.000 TYR 40 0.840 40.136 -3.193 33.025 -99.200 -91.000 PHE 49 1.000 48.710 -15.452 21.924 -99.200 -91.000 HIS 50 0.900 48.954 -20.490 31.045 -99.200 -91.000 TRP 76 1.040 36.166 0.419 28.469 -99.200 -91.000 TRP6 76 1.020 36.240 -1.621 29.679 -99.200 -91.000 HIS 77 0.900 34.656 4.654 21.214 -99.200 -91.000 PHE 88 1.000 36.835 -11.208 15.864 -99.200 -91.000 PHE 115 1.000 27.457 -11.545 9.525 -99.200 -91.000 TYR 122 0.840 36.522 -10.557 29.412 -99.200 -91.000 TYR 135 0.840 21.043 -7.092 23.842 -99.200 -91.000 TYR 137 0.840 23.278 -16.818 17.767 -99.200 -91.000 PHE 138 1.000 26.511 -11.113 26.803 -99.200 -91.000 TYR 159 0.840 22.262 -7.525 59.545 -99.200 -91.000 TRP 161 1.040 17.858 -2.775 59.140 -99.200 -91.000 TRP6 161 1.020 19.924 -3.063 58.023 -99.200 -91.000 TYR 163 0.840 8.366 1.998 56.135 -99.200 -91.000 HIS 168 0.900 18.783 5.132 39.917 -99.200 -91.000 TYR 173 0.840 26.672 -0.143 38.802 -99.200 -91.000 PHE 181 1.000 16.771 -2.984 47.278 -99.200 -91.000 HIS 194 0.900 14.281 11.088 48.510 -99.200 -91.000 TYR 199 0.840 23.184 12.584 35.042 -99.200 -91.000 PHE 207 1.000 26.382 13.993 44.939 -99.200 -91.000 PHE 227 1.000 22.832 -1.876 41.561 -99.200 -91.000 PHE 249 1.000 20.608 8.968 56.318 -99.200 -91.000 TRP 257 1.040 31.958 2.529 49.183 -99.200 -91.000 TRP6 257 1.020 30.338 3.113 50.805 -99.200 -91.000 TYR 267 0.840 34.794 13.934 52.219 -99.200 -91.000 PHE 287 1.000 48.054 -14.259 33.445 -99.200 -91.000 TYR 290 0.840 51.984 -17.760 29.409 -99.200 -91.000 PHE 291 1.000 52.065 -10.816 32.300 -99.200 -91.000 TRP 304 1.040 48.599 -5.105 20.106 -99.200 -91.000 TRP6 304 1.020 47.075 -6.914 20.057 -99.200 -91.000 PHE 305 1.000 55.524 -9.416 26.249 -99.200 -91.000 PHE 308 1.000 53.429 -5.250 29.258 -99.200 -91.000 TRP 309 1.040 60.506 -5.329 27.954 -99.200 -91.000 TRP6 309 1.020 60.073 -7.410 28.992 -99.200 -91.000 HIS 311 0.900 52.789 2.208 29.797 -99.200 -91.000 PHE 313 1.000 59.795 -4.187 32.569 -99.200 -91.000 HIS 320 0.900 59.073 -2.452 17.530 -99.200 -91.000 PHE 327 1.000 58.957 5.894 28.934 -99.200 -91.000 TYR 341 0.840 51.844 -9.871 38.073 -99.200 -91.000 PHE 349 1.000 34.300 -13.420 37.182 -99.200 -91.000 TYR 355 0.840 40.051 -24.293 30.827 -99.200 -91.000 HIS 359 0.900 34.746 -27.843 29.584 -99.200 -91.000 HIS 365 0.900 34.623 -34.381 17.943 -99.200 -91.000 HIS 366 0.900 32.494 -35.783 23.987 -99.200 -91.000 HIS 372 0.900 33.542 -39.088 12.375 -99.200 -91.000 PHE 390 1.000 25.583 -29.573 20.759 -99.200 -91.000 PHE 396 1.000 33.746 -24.639 32.385 -99.200 -91.000 TRP 405 1.040 25.405 -23.354 37.030 -99.200 -91.000 TRP6 405 1.020 23.109 -22.831 36.824 -99.200 -91.000 PHE 406 1.000 27.660 -20.586 30.224 -99.200 -91.000 TYR 416 0.840 27.875 -10.290 43.448 -99.200 -91.000 TYR 423 0.840 40.032 4.287 64.355 -99.200 -91.000 TYR 429 0.840 38.363 5.732 59.910 -99.200 -91.000 TYR 431 0.840 36.572 0.093 51.828 -99.200 -91.000 HIS 433 0.900 35.696 -11.712 53.027 -99.200 -91.000 TRP 437 1.040 23.911 -13.320 47.679 -99.200 -91.000 TRP6 437 1.020 23.727 -14.076 45.441 -99.200 -91.000 HIS 438 0.900 29.354 -20.288 46.926 -99.200 -91.000 TYR 447 0.840 32.648 -11.975 65.266 -99.200 -91.000