============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 27 1.000 66.898 52.310 -62.257 -99.200 -91.000 HIS 35 0.900 55.295 51.790 -63.564 -99.200 -91.000 TRP 36 1.040 55.749 48.677 -55.543 -99.200 -91.000 TRP6 36 1.020 57.036 46.933 -54.631 -99.200 -91.000 TRP 47 1.040 50.500 49.523 -62.709 -99.200 -91.000 TRP6 47 1.020 48.940 51.120 -61.949 -99.200 -91.000 TRP 50 1.040 52.057 55.531 -62.482 -99.200 -91.000 TRP6 50 1.020 52.438 57.830 -62.024 -99.200 -91.000 PHE 57 1.000 53.735 65.092 -60.218 -99.200 -91.000 TYR 60 0.840 48.342 54.954 -54.800 -99.200 -91.000 PHE 68 1.000 47.882 47.366 -51.159 -99.200 -91.000 TYR 80 0.840 61.086 52.684 -48.934 -99.200 -91.000 TYR 94 0.840 51.539 42.259 -53.388 -99.200 -91.000 TYR 95 0.840 56.925 39.011 -59.859 -99.200 -91.000 TYR 102 0.840 64.643 52.172 -74.869 -99.200 -91.000 TYR 113 0.840 67.379 45.782 -66.617 -99.200 -91.000 TRP 114 1.040 59.877 43.111 -65.053 -99.200 -91.000 TRP6 114 1.020 57.580 43.085 -64.503 -99.200 -91.000 PHE 133 1.000 55.751 12.152 -43.409 -99.200 -91.000 TYR 150 0.840 54.637 23.633 -47.720 -99.200 -91.000 PHE 151 1.000 49.310 29.384 -44.285 -99.200 -91.000 TRP 159 1.040 65.413 15.471 -55.751 -99.200 -91.000 TRP6 159 1.020 64.976 13.616 -54.382 -99.200 -91.000 HIS 169 0.900 59.165 16.114 -64.286 -99.200 -91.000 PHE 171 1.000 54.433 16.138 -59.658 -99.200 -91.000 TYR 181 0.840 49.653 26.482 -49.429 -99.200 -91.000 TYR 199 0.840 69.442 8.119 -56.299 -99.200 -91.000 HIS 205 0.900 57.777 26.450 -44.448 -99.200 -91.000