============================================================================= 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 3 1.000 11.942 12.837 16.880 -99.200 -91.000 PHE 9 1.000 15.460 14.114 4.249 -99.200 -91.000 PHE 14 1.000 22.109 5.310 0.982 -99.200 -91.000 PHE 18 1.000 24.365 9.030 4.133 -99.200 -91.000 PHE 26 1.000 15.413 14.256 10.688 -99.200 -91.000 PHE 31 1.000 22.437 3.551 5.824 -99.200 -91.000 PHE 33 1.000 18.251 -3.967 2.665 -99.200 -91.000 TYR 35 0.840 25.049 -4.702 3.473 -99.200 -91.000 TYR 37 0.840 24.809 3.270 -2.226 -99.200 -91.000 HIS 50 0.900 30.448 18.050 11.256 -99.200 -91.000 PHE 56 1.000 24.883 -1.280 8.920 -99.200 -91.000 TRP 68 1.040 12.051 -7.737 4.242 -99.200 -91.000 TRP6 68 1.020 12.814 -6.216 2.595 -99.200 -91.000 HIS 78 0.900 26.256 -21.641 2.457 -99.200 -91.000 HIS 81 0.900 26.959 -18.477 10.315 -99.200 -91.000 TYR 90 0.840 29.359 -1.973 4.003 -99.200 -91.000 HIS 100 0.900 16.071 -5.765 11.135 -99.200 -91.000 TYR 114 0.840 11.814 -21.685 6.706 -99.200 -91.000 PHE 118 1.000 15.871 -14.276 13.407 -99.200 -91.000 TYR 124 0.840 28.529 -16.173 12.681 -99.200 -91.000 PHE 129 1.000 27.430 -7.230 14.502 -99.200 -91.000 HIS 132 0.900 34.764 -6.067 16.725 -99.200 -91.000 HIS 148 0.900 2.185 -15.831 3.780 -99.200 -91.000 TYR 149 0.840 10.483 -10.846 8.606 -99.200 -91.000 PHE 151 1.000 10.695 -12.002 14.294 -99.200 -91.000 TYR 155 0.840 3.461 -8.668 23.691 -99.200 -91.000 PHE 170 1.000 19.914 -4.950 24.178 -99.200 -91.000 PHE 176 1.000 2.880 1.144 9.666 -99.200 -91.000 HIS 177 0.900 6.516 -3.103 10.922 -99.200 -91.000 HIS 187 0.900 2.520 -4.973 29.048 -99.200 -91.000 TYR 192 0.840 7.536 -7.036 27.543 -99.200 -91.000 TYR 196 0.840 11.904 -0.156 24.530 -99.200 -91.000 HIS 198 0.900 16.692 2.407 16.197 -99.200 -91.000 HIS 208 0.900 1.472 8.238 3.765 -99.200 -91.000 TYR 217 0.840 3.958 7.901 16.677 -99.200 -91.000 TRP 219 1.040 0.448 10.165 26.845 -99.200 -91.000 TRP6 219 1.020 0.922 7.865 27.072 -99.200 -91.000 PHE 221 1.000 7.708 11.557 20.017 -99.200 -91.000 PHE 224 1.000 9.477 5.584 23.252 -99.200 -91.000 TYR 229 0.840 14.906 4.580 23.295 -99.200 -91.000 TRP 232 1.040 20.617 7.708 18.037 -99.200 -91.000 TRP6 232 1.020 20.736 10.029 17.587 -99.200 -91.000 TYR 237 0.840 7.935 10.350 7.841 -99.200 -91.000 TRP 249 1.040 7.312 15.079 11.059 -99.200 -91.000 TRP6 249 1.020 9.160 14.044 12.113 -99.200 -91.000 PHE 250 1.000 13.806 16.962 13.000 -99.200 -91.000 TRP 253 1.040 6.390 16.617 17.787 -99.200 -91.000 TRP6 253 1.020 6.017 14.635 16.550 -99.200 -91.000