============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 27 1.000 -23.119 -54.615 -84.032 -99.200 -91.000 PHE 29 1.000 -18.130 -58.001 -86.461 -99.200 -91.000 HIS 30 0.900 -16.690 -51.622 -91.071 -99.200 -91.000 TYR 32 0.840 -20.221 -50.194 -82.826 -99.200 -91.000 HIS 35 0.900 -14.819 -56.372 -74.553 -99.200 -91.000 TRP 36 1.040 -15.233 -64.482 -78.173 -99.200 -91.000 TRP6 36 1.020 -17.225 -65.726 -78.411 -99.200 -91.000 TRP 47 1.040 -12.332 -59.098 -71.122 -99.200 -91.000 TRP6 47 1.020 -9.979 -59.058 -71.345 -99.200 -91.000 TYR 59 0.840 -5.742 -54.885 -76.227 -99.200 -91.000 HIS 60 0.900 -5.561 -63.154 -76.834 -99.200 -91.000 TRP 65 1.040 -2.285 -69.597 -66.850 -99.200 -91.000 TRP6 65 1.020 -4.293 -70.590 -66.114 -99.200 -91.000 TYR 80 0.840 -14.711 -66.762 -87.079 -99.200 -91.000 PHE 83 1.000 -12.431 -71.921 -75.873 -99.200 -91.000 PHE 93 1.000 -16.321 -69.904 -73.315 -99.200 -91.000 PHE 94 1.000 -23.457 -64.882 -71.453 -99.200 -91.000 TYR 107 0.840 -17.993 -45.755 -84.558 -99.200 -91.000 TYR 109 0.840 -18.175 -44.076 -76.894 -99.200 -91.000 HIS 110 0.900 -12.173 -47.299 -72.438 -99.200 -91.000 TYR 111 0.840 -21.092 -48.400 -72.218 -99.200 -91.000 TRP 115 1.040 -23.525 -57.869 -72.512 -99.200 -91.000 TRP6 115 1.020 -21.959 -59.245 -71.399 -99.200 -91.000 PHE 134 1.000 -21.879 -95.327 -53.392 -99.200 -91.000 TYR 151 0.840 -26.070 -87.698 -62.743 -99.200 -91.000 PHE 152 1.000 -21.211 -85.714 -69.527 -99.200 -91.000 TRP 160 1.040 -37.197 -91.019 -52.442 -99.200 -91.000 TRP6 160 1.020 -35.644 -92.211 -51.129 -99.200 -91.000 HIS 170 0.900 -35.924 -79.758 -52.473 -99.200 -91.000 PHE 172 1.000 -31.767 -80.768 -51.301 -99.200 -91.000 TYR 182 0.840 -23.711 -82.733 -64.651 -99.200 -91.000 TYR 200 0.840 -39.140 -95.029 -45.625 -99.200 -91.000 HIS 206 0.900 -27.459 -91.219 -66.637 -99.200 -91.000