============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 4 0.840 14.900 35.559 32.978 -99.200 -91.000 TYR 38 0.840 25.501 41.935 46.767 -99.200 -91.000 PHE 45 1.000 20.309 39.718 41.568 -99.200 -91.000 PHE 46 1.000 15.096 40.858 34.156 -99.200 -91.000 PHE 62 1.000 17.876 50.694 29.422 -99.200 -91.000 PHE 63 1.000 22.128 47.030 29.547 -99.200 -91.000 HIS 66 0.900 17.927 55.354 26.931 -99.200 -91.000 TYR 67 0.840 22.499 53.249 31.728 -99.200 -91.000 PHE 69 1.000 28.368 53.189 30.393 -99.200 -91.000 PHE 73 1.000 22.697 41.681 27.966 -99.200 -91.000 PHE 81 1.000 23.693 30.867 40.879 -99.200 -91.000 TRP 91 1.040 37.955 22.698 43.047 -99.200 -91.000 TRP6 91 1.020 37.609 24.910 42.293 -99.200 -91.000 TRP 92 1.040 31.987 27.639 44.716 -99.200 -91.000 TRP6 92 1.020 33.334 29.087 43.402 -99.200 -91.000 PHE 101 1.000 30.675 30.677 37.612 -99.200 -91.000 PHE 103 1.000 28.176 34.549 37.217 -99.200 -91.000 TYR 104 0.840 31.311 30.370 29.872 -99.200 -91.000 TYR 128 0.840 33.717 21.242 36.623 -99.200 -91.000 PHE 129 1.000 37.244 25.307 30.983 -99.200 -91.000 PHE 135 1.000 31.675 26.497 39.445 -99.200 -91.000 TRP 136 1.040 41.389 30.273 37.623 -99.200 -91.000 TRP6 136 1.020 41.600 31.084 35.415 -99.200 -91.000 PHE 139 1.000 44.280 24.781 45.346 -99.200 -91.000 TYR 144 0.840 45.968 36.028 43.420 -99.200 -91.000 TYR 149 0.840 41.589 35.067 38.506 -99.200 -91.000 HIS 150 0.900 49.072 38.710 39.984 -99.200 -91.000 TYR 152 0.840 50.514 33.466 32.130 -99.200 -91.000 PHE 158 1.000 38.631 34.588 28.218 -99.200 -91.000 TYR 159 0.840 40.010 41.364 31.998 -99.200 -91.000 HIS 161 0.900 34.612 40.933 24.512 -99.200 -91.000 PHE 170 1.000 28.411 30.762 41.828 -99.200 -91.000