============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. HIS 4 0.900 -6.132 37.344 56.917 -99.200 -91.000 TYR 6 0.840 -1.473 36.018 60.275 -99.200 -91.000 PHE 16 1.000 4.975 21.119 49.876 -99.200 -91.000 PHE 17 1.000 8.868 21.667 53.649 -99.200 -91.000 PHE 32 1.000 0.061 15.170 52.895 -99.200 -91.000 TRP 34 1.040 -2.178 11.487 49.763 -99.200 -91.000 TRP6 34 1.020 -0.493 12.798 48.743 -99.200 -91.000 HIS 39 0.900 11.938 7.616 43.767 -99.200 -91.000 TYR 54 0.840 11.968 16.360 53.069 -99.200 -91.000 HIS 55 0.900 9.880 12.109 45.941 -99.200 -91.000 HIS 60 0.900 8.327 11.246 41.632 -99.200 -91.000 PHE 63 1.000 17.092 18.774 40.074 -99.200 -91.000 TYR 69 0.840 16.463 28.841 49.748 -99.200 -91.000 TRP 76 1.040 17.683 32.717 59.738 -99.200 -91.000 TRP6 76 1.020 17.453 34.215 57.922 -99.200 -91.000 TYR 79 0.840 19.527 30.695 66.070 -99.200 -91.000 PHE 81 1.000 10.740 34.924 63.078 -99.200 -91.000 PHE 85 1.000 8.555 27.097 63.688 -99.200 -91.000 TYR 100 0.840 12.721 11.556 55.514 -99.200 -91.000 PHE 101 1.000 14.888 19.223 53.916 -99.200 -91.000 TYR 104 0.840 19.642 13.195 50.534 -99.200 -91.000 PHE 105 1.000 20.965 18.168 53.742 -99.200 -91.000 HIS 109 0.900 31.140 14.775 54.458 -99.200 -91.000 PHE 115 1.000 26.651 16.855 50.430 -99.200 -91.000 TYR 116 0.840 28.480 9.978 46.285 -99.200 -91.000 TYR 117 0.840 26.486 18.339 43.711 -99.200 -91.000 HIS 126 0.900 11.584 17.196 35.139 -99.200 -91.000 TYR 128 0.840 6.887 7.408 36.875 -99.200 -91.000 TRP 129 1.040 1.481 12.598 35.877 -99.200 -91.000 TRP6 129 1.020 2.172 14.815 36.337 -99.200 -91.000 TYR 143 0.840 25.450 16.726 38.001 -99.200 -91.000 TYR 166 0.840 26.110 22.705 68.020 -99.200 -91.000 TYR 169 0.840 17.444 16.668 67.247 -99.200 -91.000 TYR 176 0.840 21.143 13.789 64.022 -99.200 -91.000 TYR 188 0.840 33.420 27.726 55.858 -99.200 -91.000 PHE 203 1.000 15.819 19.749 34.648 -99.200 -91.000 TYR 204 0.840 16.357 23.727 41.139 -99.200 -91.000 PHE 209 1.000 32.448 30.729 44.408 -99.200 -91.000 TRP 215 1.040 23.186 30.914 54.723 -99.200 -91.000 TRP6 215 1.020 21.669 32.173 56.032 -99.200 -91.000 TRP 219 1.040 23.503 30.463 59.706 -99.200 -91.000 TRP6 219 1.020 22.174 31.099 61.559 -99.200 -91.000 TYR 221 0.840 31.299 34.880 65.672 -99.200 -91.000 TYR 229 0.840 34.350 28.699 61.280 -99.200 -91.000 PHE 236 1.000 35.318 32.558 51.722 -99.200 -91.000 TRP 246 1.040 16.255 37.375 42.470 -99.200 -91.000 TRP6 246 1.020 15.052 37.980 40.524 -99.200 -91.000 TRP 250 1.040 16.639 28.304 43.280 -99.200 -91.000 TRP6 250 1.020 18.307 28.185 41.608 -99.200 -91.000 TYR 254 0.840 26.087 37.693 46.777 -99.200 -91.000 TYR 270 0.840 29.208 43.361 56.039 -99.200 -91.000 PHE 276 1.000 19.905 49.201 46.218 -99.200 -91.000 PHE 278 1.000 15.112 44.694 54.666 -99.200 -91.000 TYR 280 0.840 15.003 47.413 43.300 -99.200 -91.000 TRP 281 1.040 12