============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 8 1.000 74.018 -5.901 3.264 -99.200 -91.000 TYR 12 0.840 80.292 1.075 0.190 -99.200 -91.000 TRP 14 1.040 84.371 -7.609 -5.637 -99.200 -91.000 TRP6 14 1.020 82.242 -7.635 -6.653 -99.200 -91.000 HIS 22 0.900 81.572 -13.564 -22.028 -99.200 -91.000 HIS 26 0.900 77.458 -19.642 -25.009 -99.200 -91.000 TYR 27 0.840 80.063 -24.257 -20.957 -99.200 -91.000 TRP 29 1.040 78.421 -26.895 -11.769 -99.200 -91.000 TRP6 29 1.020 80.365 -27.700 -12.858 -99.200 -91.000 PHE 51 1.000 69.796 -20.804 -16.233 -99.200 -91.000 HIS 53 0.900 68.233 -26.985 -9.344 -99.200 -91.000 HIS 62 0.900 62.852 -40.549 -12.892 -99.200 -91.000 PHE 65 1.000 56.265 -27.765 -12.622 -99.200 -91.000 TYR 73 0.840 64.988 -19.449 -18.842 -99.200 -91.000 HIS 82 0.900 78.377 -28.581 -24.693 -99.200 -91.000 HIS 88 0.900 80.341 -32.414 -2.597 -99.200 -91.000 HIS 95 0.900 79.603 -38.501 4.095 -99.200 -91.000 TRP 109 1.040 66.447 -33.790 -2.199 -99.200 -91.000 TRP6 109 1.020 65.239 -32.807 -3.982 -99.200 -91.000 HIS 112 0.900 63.391 -39.563 -5.431 -99.200 -91.000 TRP 117 1.040 73.620 -48.104 0.115 -99.200 -91.000 TRP6 117 1.020 73.080 -47.633 2.361 -99.200 -91.000 PHE 118 1.000 68.661 -50.189 0.831 -99.200 -91.000 HIS 120 0.900 73.999 -48.984 -9.047 -99.200 -91.000 HIS 122 0.900 76.724 -58.874 -5.510 -99.200 -91.000 TYR 146 0.840 69.280 -44.698 -17.594 -99.200 -91.000 TRP 158 1.040 69.590 -35.514 -26.890 -99.200 -91.000 TRP6 158 1.020 69.475 -37.158 -25.195 -99.200 -91.000 HIS 167 0.900 79.252 -33.322 -21.316 -99.200 -91.000 TRP 169 1.040 82.204 -34.190 -16.245 -99.200 -91.000 TRP6 169 1.020 82.375 -31.929 -16.917 -99.200 -91.000 TYR 171 0.840 84.466 -30.813 -6.605 -99.200 -91.000 PHE 177 1.000 93.994 -32.575 -10.606 -99.200 -91.000 TYR 195 0.840 72.506 -46.329 -16.216 -99.200 -91.000