============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 3 1.000 -6.072 15.014 13.908 -99.200 -91.000 TRP 16 1.040 -17.093 15.440 19.263 -99.200 -91.000 TRP6 16 1.020 -16.751 14.545 17.102 -99.200 -91.000 TYR 19 0.840 -26.072 19.559 14.360 -99.200 -91.000 TRP 27 1.040 -21.616 21.660 15.577 -99.200 -91.000 TRP6 27 1.020 -22.860 22.746 17.279 -99.200 -91.000 PHE 33 1.000 -5.665 20.072 15.674 -99.200 -91.000 PHE 52 1.000 -10.678 17.286 42.699 -99.200 -91.000 TYR 54 0.840 -13.771 28.245 47.906 -99.200 -91.000 PHE 68 1.000 1.434 32.510 23.856 -99.200 -91.000 TYR 69 0.840 -0.916 38.486 24.782 -99.200 -91.000 TYR 73 0.840 0.741 37.119 20.465 -99.200 -91.000 TYR 75 0.840 1.441 44.508 25.172 -99.200 -91.000 TRP 81 1.040 -0.944 47.495 35.084 -99.200 -91.000 TRP6 81 1.020 0.015 48.920 33.467 -99.200 -91.000 PHE 83 1.000 -5.901 42.475 37.669 -99.200 -91.000 TYR 93 0.840 -22.659 40.906 31.544 -99.200 -91.000 HIS 98 0.900 -19.062 47.173 36.465 -99.200 -91.000 PHE 99 1.000 -12.992 48.553 33.238 -99.200 -91.000 TYR 113 0.840 -17.967 33.893 19.633 -99.200 -91.000 PHE 116 1.000 -18.195 39.571 19.842 -99.200 -91.000 PHE 117 1.000 -25.484 39.494 16.267 -99.200 -91.000 HIS 118 0.900 -27.166 34.842 22.574 -99.200 -91.000 PHE 129 1.000 -25.739 45.152 14.990 -99.200 -91.000 HIS 139 0.900 -16.577 57.940 6.271 -99.200 -91.000 PHE 145 1.000 -15.524 55.167 17.817 -99.200 -91.000 TYR 158 0.840 -14.351 40.423 12.262 -99.200 -91.000 PHE 164 1.000 -8.934 43.793 11.759 -99.200 -91.000 TRP 168 1.040 -7.548 49.556 9.858 -99.200 -91.000 TRP6 168 1.020 -8.839 48.539 11.551 -99.200 -91.000 HIS 177 0.900 -7.108 60.396 23.175 -99.200 -91.000 TYR 179 0.840 -15.400 60.798 16.926 -99.200 -91.000 HIS 189 0.900 -10.810 32.939 17.304 -99.200 -91.000 PHE 194 1.000 -3.948 29.890 8.409 -99.200 -91.000 HIS 198 0.900 -2.513 39.271 17.904 -99.200 -91.000 TRP 221 1.040 -2.099 25.301 23.829 -99.200 -91.000 TRP6 221 1.020 -1.763 27.643 23.836 -99.200 -91.000 PHE 233 1.000 -8.049 45.749 33.062 -99.200 -91.000 HIS 241 0.900 -13.626 51.128 36.811 -99.200 -91.000 TRP 242 1.040 -9.899 43.388 37.443 -99.200 -91.000 TRP6 242 1.020 -11.562 42.501 36.037 -99.200 -91.000 TYR 265 0.840 -1.619 31.916 28.152 -99.200 -91.000 TYR 267 0.840 6.056 23.915 31.397 -99.200 -91.000 PHE 271 1.000 -1.263 20.648 20.784 -99.200 -91.000 TYR 278 0.840 -3.337 18.212 10.533 -99.200 -91.000 HIS 283 0.900 -6.297 29.008 4.012 -99.200 -91.000 PHE 285 1.000 -8.299 18.843 1.066 -99.200 -91.000 HIS 288 0.900 -6.646 24.038 -6.214 -99.200 -91.000 TYR 305 0.840 -10.571 26.080 15.774 -99.200 -91.000 TRP 307 1.040 -18.473 34.450 6.152 -99.200 -91.000 TRP6 307 1.020 -20.152 33.902 7.715 -99.200 -91.000 PHE 310 1.000 -21.950 26.517 1.084 -99.200 -91.000 PHE 322 1.000 -28.349 20.220 0.089 -99.200 -91.000 PHE 323 1.000 -23.888 21.790 1.733 -99.200 -91.000 TRP 335 1.040 -27.769 30.541 14.189 -99.200 -91.000 TRP6 335 1.020 -29.531 31.066 15.684 -99.200 -91.000 PHE 336 1.000 -21.444 33.026 12.480 -99.200 -91.000 PHE 343 1.000 -21.603 34.856 3.139 -99.200 -91.000 PHE 348 1.000 -9.408 25.895 8.711 -99.200 -91.000 HIS 367 0.900 -28.555 14.145 -5.347 -99.200 -91.000 HIS 368 0.900 -29.262 22.503 -5.362 -99.200 -91.000