============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 1 0.900 29.402 39.881 -4.295 -99.200 -91.000 HIS 2 0.900 31.304 42.629 -12.241 -99.200 -91.000 HIS 3 0.900 34.461 40.696 -13.725 -99.200 -91.000 HIS 4 0.900 37.205 35.683 -9.434 -99.200 -91.000 HIS 5 0.900 37.611 36.512 -4.572 -99.200 -91.000 HIS 6 0.900 35.932 39.369 -2.533 -99.200 -91.000 PHE 8 1.000 32.439 48.162 -2.702 -99.200 -91.000 HIS 9 0.900 38.971 46.592 -6.451 -99.200 -91.000 TRP 16 1.040 50.280 60.572 2.375 -99.200 -91.000 TRP6 16 1.020 50.890 59.319 4.290 -99.200 -91.000 TYR 20 0.840 59.387 57.787 0.459 -99.200 -91.000 PHE 40 1.000 50.517 58.781 21.886 -99.200 -91.000 HIS 41 0.900 56.880 59.694 17.085 -99.200 -91.000 HIS 45 0.900 61.023 56.302 26.327 -99.200 -91.000 TRP 47 1.040 55.605 46.469 25.965 -99.200 -91.000 TRP6 47 1.020 53.247 46.608 25.804 -99.200 -91.000 PHE 52 1.000 55.099 47.806 30.959 -99.200 -91.000 PHE 56 1.000 50.752 42.286 34.465 -99.200 -91.000 TYR 58 0.840 58.413 52.329 31.604 -99.200 -91.000 PHE 90 1.000 51.849 61.455 26.237 -99.200 -91.000 TYR 91 0.840 57.785 58.260 31.619 -99.200 -91.000 HIS 94 0.900 48.198 50.322 22.868 -99.200 -91.000 TYR 104 0.840 45.569 66.028 18.933 -99.200 -91.000 TRP 105 1.040 39.485 62.321 24.408 -99.200 -91.000 TRP6 105 1.020 39.082 62.144 26.736 -99.200 -91.000 HIS 112 0.900 50.352 50.540 34.248 -99.200 -91.000 PHE 115 1.000 48.611 61.562 30.162 -99.200 -91.000 HIS 120 0.900 44.622 74.005 17.472 -99.200 -91.000 HIS 141 0.900 44.500 52.313 41.234 -99.200 -91.000 PHE 142 1.000 42.325 53.936 32.951 -99.200 -91.000 PHE 158 1.000 31.508 54.386 25.956 -99.200 -91.000 TYR 163 0.840 48.836 44.741 25.236 -99.200 -91.000 PHE 171 1.000 37.088 56.428 33.248 -99.200 -91.000 PHE 177 1.000 33.725 52.981 37.215 -99.200 -91.000 TRP 181 1.040 30.946 46.588 28.246 -99.200 -91.000 TRP6 181 1.020 31.222 48.931 28.058 -99.200 -91.000 PHE 195 1.000 35.609 43.096 26.424 -99.200 -91.000 HIS 199 0.900 46.015 46.295 20.645 -99.200 -91.000 HIS 206 0.900 24.911 59.049 12.848 -99.200 -91.000 PHE 223 1.000 30.508 44.178 24.222 -99.200 -91.000 PHE 230 1.000 27.866 39.249 21.851 -99.200 -91.000 HIS 236 0.900 34.835 36.779 9.182 -99.200 -91.000 PHE 239 1.000 38.988 38.772 11.625 -99.200 -91.000 PHE 244 1.000 48.491 43.126 17.176 -99.200 -91.000 TYR 248 0.840 30.585 52.521 11.219 -99.200 -91.000 PHE 252 1.000 32.789 49.504 2.668 -99.200 -91.000 PHE 254 1.000 38.011 50.282 5.725 -99.200 -91.000 TYR 261 0.840 52.159 32.944 17.268 -99.200 -91.000 PHE 262 1.000 59.520 31.300 12.898 -99.200 -91.000 PHE 271 1.000 42.075 40.375 7.719 -99.200 -91.000 PHE 275 1.000 28.729 47.973 11.501 -99.200 -91.000 PHE 284 1.000 43.837 47.141 3.473 -99.200 -91.000 HIS 290 0.900 58.757 44.430 6.079 -99.200 -91.000 PHE 291 1.000 50.045 45.966 6.605 -99.200 -91.000 HIS 295 0.900 49.617