============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 5 0.840 29.039 -10.088 44.967 -99.200 -91.000 TRP 19 1.040 34.956 11.286 39.732 -99.200 -91.000 TRP6 19 1.020 36.479 12.617 40.926 -99.200 -91.000 PHE 21 1.000 30.421 1.509 40.424 -99.200 -91.000 PHE 24 1.000 21.620 5.440 37.244 -99.200 -91.000 HIS 33 0.900 18.343 -7.694 44.571 -99.200 -91.000 PHE 40 1.000 29.092 -9.880 51.965 -99.200 -91.000 HIS 46 0.900 37.867 -0.043 52.524 -99.200 -91.000 PHE 52 1.000 35.049 -2.827 63.645 -99.200 -91.000 PHE 58 1.000 22.928 -12.349 63.340 -99.200 -91.000 PHE 62 1.000 21.392 -3.166 58.098 -99.200 -91.000 TYR 70 0.840 17.967 3.375 51.040 -99.200 -91.000 TYR 73 0.840 6.745 6.025 51.909 -99.200 -91.000 TYR 77 0.840 18.325 11.947 43.631 -99.200 -91.000 HIS 78 0.900 15.752 11.732 47.732 -99.200 -91.000 HIS 82 0.900 20.969 9.489 46.684 -99.200 -91.000 HIS 91 0.900 36.074 2.118 48.139 -99.200 -91.000 PHE 92 1.000 33.791 12.195 46.810 -99.200 -91.000 HIS 100 0.900 46.182 4.880 53.216 -99.200 -91.000 PHE 112 1.000 24.834 1.224 59.682 -99.200 -91.000 HIS 117 0.900 22.341 9.067 51.955 -99.200 -91.000 TYR 119 0.840 15.241 1.644 56.125 -99.200 -91.000 HIS 121 0.900 13.578 11.216 50.776 -99.200 -91.000 PHE 128 1.000 4.016 16.886 50.852 -99.200 -91.000 HIS 129 0.900 7.600 14.055 55.534 -99.200 -91.000 TYR 140 0.840 12.033 11.908 64.244 -99.200 -91.000 HIS 149 0.900 11.314 7.094 59.183 -99.200 -91.000 HIS 150 0.900 15.984 9.322 55.551 -99.200 -91.000 PHE 155 1.000 21.921 3.228 64.811 -99.200 -91.000 PHE 166 1.000 26.939 -1.686 63.036 -99.200 -91.000 PHE 174 1.000 25.359 0.104 68.841 -99.200 -91.000 HIS 193 0.900 25.755 23.600 50.809 -99.200 -91.000 PHE 194 1.000 23.728 27.992 51.124 -99.200 -91.000 HIS 219 0.900 26.098 18.632 51.983 -99.200 -91.000 HIS 225 0.900 22.939 14.872 40.447 -99.200 -91.000 TRP 230 1.040 25.048 14.920 29.284 -99.200 -91.000 TRP6 230 1.020 24.082 16.756 30.411 -99.200 -91.000 HIS 233 0.900 24.521 16.385 36.300 -99.200 -91.000 TRP 236 1.040 22.441 9.667 39.704 -99.200 -91.000 TRP6 236 1.020 21.057 8.302 41.044 -99.200 -91.000 PHE 244 1.000 13.287 18.362 43.831 -99.200 -91.000 PHE 245 1.000 9.081 18.311 37.003 -99.200 -91.000 PHE 270 1.000 22.541 21.189 43.750 -99.200 -91.000 PHE 273 1.000 24.739 30.142 46.404 -99.200 -91.000 PHE 279 1.000 32.270 17.167 44.980 -99.200 -91.000 PHE 300 1.000 38.520 14.298 44.850 -99.200 -91.000 TRP 304 1.040 36.669 18.208 42.514 -99.200 -91.000 TRP6 304 1.020 36.073 20.492 42.490 -99.200 -91.000 TRP 315 1.040 22.964 20.767 33.379 -99.200 -91.000 TRP6 315 1.020 20.946 19.619 32.942 -99.200 -91.000