============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TRP 6 1.040 62.935 46.935 14.031 -99.200 -91.000 TRP6 6 1.020 64.837 45.584 14.487 -99.200 -91.000 TYR 20 0.840 54.146 28.727 8.283 -99.200 -91.000 HIS 21 0.900 60.365 24.632 6.117 -99.200 -91.000 PHE 30 1.000 60.674 41.108 7.872 -99.200 -91.000 TRP 47 1.040 48.725 28.737 6.426 -99.200 -91.000 TRP6 47 1.020 46.738 29.623 5.513 -99.200 -91.000 HIS 52 0.900 43.941 26.805 3.248 -99.200 -91.000 PHE 59 1.000 36.168 37.252 -13.446 -99.200 -91.000 PHE 65 1.000 44.408 34.773 -2.043 -99.200 -91.000 PHE 72 1.000 44.296 42.360 3.814 -99.200 -91.000 TYR 76 0.840 45.408 40.662 11.473 -99.200 -91.000 PHE 80 1.000 53.200 39.390 18.759 -99.200 -91.000 TYR 85 0.840 57.941 50.999 10.345 -99.200 -91.000 HIS 87 0.900 52.901 60.736 7.038 -99.200 -91.000 HIS 88 0.900 56.002 54.514 5.012 -99.200 -91.000 TRP 96 1.040 32.915 53.670 -1.093 -99.200 -91.000 TRP6 96 1.020 32.547 52.839 -3.301 -99.200 -91.000 HIS 98 0.900 28.712 48.940 -1.111 -99.200 -91.000 HIS 111 0.900 33.817 62.842 -5.742 -99.200 -91.000 HIS 120 0.900 31.935 53.948 -22.880 -99.200 -91.000 HIS 135 0.900 32.421 66.564 -8.203 -99.200 -91.000 PHE 144 1.000 37.407 58.652 -15.856 -99.200 -91.000 PHE 152 1.000 32.073 55.416 -17.950 -99.200 -91.000 PHE 153 1.000 30.883 51.321 -11.493 -99.200 -91.000 PHE 163 1.000 29.797 48.558 -5.961 -99.200 -91.000 PHE 169 1.000 32.584 35.751 -0.545 -99.200 -91.000 TYR 174 0.840 32.802 38.156 8.423 -99.200 -91.000 HIS 181 0.900 26.221 41.613 7.116 -99.200 -91.000 HIS 183 0.900 31.623 50.098 6.413 -99.200 -91.000 HIS 198 0.900 53.063 57.532 -6.030 -99.200 -91.000 PHE 201 1.000 50.258 56.814 -10.404 -99.200 -91.000 PHE 212 1.000 36.999 41.916 -15.024 -99.200 -91.000 HIS 235 0.900 20.673 33.560 -4.664 -99.200 -91.000 HIS 236 0.900 22.676 39.177 -5.779 -99.200 -91.000 PHE 242 1.000 38.467 46.207 -5.339 -99.200 -91.000 TYR 249 0.840 41.407 48.733 -20.109 -99.200 -91.000 PHE 255 1.000 46.159 45.307 -6.733 -99.200 -91.000 TRP 273 1.040 47.994 36.373 14.637 -99.200 -91.000 TRP6 273 1.020 50.019 37.574 14.244 -99.200 -91.000 PHE 277 1.000 52.236 35.096 16.312 -99.200 -91.000 PHE 288 1.000 37.588 56.561 -0.036 -99.200 -91.000 TRP 290 1.040 36.524 63.173 -2.364 -99.200 -91.000 TRP6 290 1.020 37.571 61.881 -4.041 -99.200 -91.000 HIS 294 0.900 42.331 58.879 -1.854 -99.200 -91.000 TYR 296 0.840 41.523 60.384 -14.570 -99.200 -91.000 HIS 305 0.900 38.452 67.700 -37.339 -99.200 -91.000 PHE 313 1.000 42.794 82.575 -38.997 -99.200 -91.000 PHE 315 1.000 44.533 87.305 -43.225 -99.200 -91.000