============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 1 1.000 19.412 33.407 -13.771 -99.200 -91.000 TYR 9 0.840 14.225 37.898 -10.536 -99.200 -91.000 TYR 12 0.840 11.276 33.701 -0.721 -99.200 -91.000 PHE 15 1.000 10.164 33.290 5.337 -99.200 -91.000 PHE 16 1.000 17.580 35.861 3.315 -99.200 -91.000 PHE 19 1.000 17.340 32.982 11.913 -99.200 -91.000 PHE 25 1.000 15.278 30.312 -1.375 -99.200 -91.000 PHE 28 1.000 17.003 24.349 -12.145 -99.200 -91.000 TYR 35 0.840 17.966 28.843 -12.396 -99.200 -91.000 TYR 38 0.840 15.283 38.367 -0.379 -99.200 -91.000 PHE 47 1.000 28.615 36.951 -1.619 -99.200 -91.000 TYR 53 0.840 36.432 23.499 -2.993 -99.200 -91.000 PHE 56 1.000 31.331 20.790 -6.031 -99.200 -91.000 HIS 73 0.900 40.787 6.777 11.998 -99.200 -91.000 TRP 76 1.040 42.821 13.990 17.642 -99.200 -91.000 TRP6 76 1.020 42.997 15.946 18.954 -99.200 -91.000 TYR 81 0.840 43.078 21.698 14.841 -99.200 -91.000 TYR 83 0.840 36.253 26.323 15.968 -99.200 -91.000 TRP 86 1.040 36.909 21.500 13.661 -99.200 -91.000 TRP6 86 1.020 38.103 23.280 12.663 -99.200 -91.000 PHE 93 1.000 29.604 9.000 5.091 -99.200 -91.000 TRP 102 1.040 41.511 18.267 12.218 -99.200 -91.000 TRP6 102 1.020 41.995 16.018 11.651 -99.200 -91.000 TYR 103 0.840 38.861 13.678 6.709 -99.200 -91.000 PHE 104 1.000 36.319 17.512 4.418 -99.200 -91.000 HIS 115 0.900 48.059 16.183 -9.666 -99.200 -91.000 HIS 118 0.900 43.592 19.034 -14.585 -99.200 -91.000 TYR 119 0.840 37.924 18.864 -8.171 -99.200 -91.000 HIS 124 0.900 34.065 27.996 -15.665 -99.200 -91.000 TYR 125 0.840 33.469 25.719 -6.177 -99.200 -91.000 PHE 130 1.000 45.381 26.634 -4.866 -99.200 -91.000 TYR 136 0.840 41.666 25.397 -2.416 -99.200 -91.000 TRP 137 1.040 37.752 25.904 2.060 -99.200 -91.000 TRP6 137 1.020 39.895 25.145 2.680 -99.200 -91.000 PHE 156 1.000 27.631 15.731 -5.737 -99.200 -91.000 TYR 157 0.840 20.402 14.558 -7.465 -99.200 -91.000 PHE 161 1.000 31.144 19.217 -12.991 -99.200 -91.000 PHE 163 1.000 34.416 14.323 -11.054 -99.200 -91.000 HIS 199 0.900 31.449 36.537 12.500 -99.200 -91.000 TRP 202 1.040 28.760 30.467 1.033 -99.200 -91.000 TRP6 202 1.020 27.566 30.710 -1.001 -99.200 -91.000 PHE 203 1.000 21.488 24.289 4.675 -99.200 -91.000 TYR 206 0.840 21.492 17.284 -3.298 -99.200 -91.000 PHE 214 1.000 11.348 21.178 -5.555 -99.200 -91.000 PHE 215 1.000 19.856 20.013 -7.950 -99.200 -91.000 PHE 216 1.000 18.687 23.670 -0.143 -99.200 -91.000 HIS 219 0.900 26.938 35.044 1.090 -99.200 -91.000 TYR 245 0.840 13.143 18.552 4.606 -99.200 -91.000