============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 4 0.840 7.614 67.999 12.657 -99.200 -91.000 TYR 14 0.840 0.389 58.601 23.803 -99.200 -91.000 HIS 21 0.900 -21.173 57.109 38.054 -99.200 -91.000 TYR 22 0.840 -14.542 52.678 39.062 -99.200 -91.000 TYR 35 0.840 -8.171 57.285 32.660 -99.200 -91.000 PHE 38 1.000 -1.300 66.124 25.497 -99.200 -91.000 PHE 40 1.000 6.796 64.272 24.252 -99.200 -91.000 TYR 53 0.840 13.299 54.486 21.663 -99.200 -91.000 TRP 56 1.040 5.515 63.241 29.664 -99.200 -91.000 TRP6 56 1.020 3.971 64.916 29.211 -99.200 -91.000 PHE 60 1.000 -2.334 66.341 32.340 -99.200 -91.000 PHE 78 1.000 9.865 55.069 27.034 -99.200 -91.000 TYR 83 0.840 23.592 49.822 14.568 -99.200 -91.000 PHE 89 1.000 20.550 51.260 27.804 -99.200 -91.000 TYR 91 0.840 17.572 56.046 33.996 -99.200 -91.000 TYR 99 0.840 2.175 45.451 32.602 -99.200 -91.000 TRP 104 1.040 1.586 36.493 27.657 -99.200 -91.000 TRP6 104 1.020 2.509 37.951 26.193 -99.200 -91.000 PHE 108 1.000 -9.679 41.333 33.609 -99.200 -91.000 PHE 111 1.000 -13.799 47.109 37.663 -99.200 -91.000 PHE 122 1.000 10.902 46.276 45.859 -99.200 -91.000 TYR 133 0.840 20.153 44.454 24.476 -99.200 -91.000 PHE 138 1.000 20.153 35.283 20.635 -99.200 -91.000 PHE 139 1.000 22.453 39.828 19.885 -99.200 -91.000 TYR 151 0.840 21.116 48.856 37.891 -99.200 -91.000 PHE 168 1.000 19.138 40.324 35.991 -99.200 -91.000 TYR 174 0.840 10.559 30.331 19.717 -99.200 -91.000 PHE 176 1.000 4.848 27.721 15.209 -99.200 -91.000 PHE 180 1.000 -1.213 27.897 19.940 -99.200 -91.000 TYR 186 0.840 14.972 35.989 39.423 -99.200 -91.000 TRP 209 1.040 8.690 32.430 40.274 -99.200 -91.000 TRP6 209 1.020 7.766 30.938 38.714 -99.200 -91.000 TYR 215 0.840 -5.552 30.697 19.731 -99.200 -91.000 TYR 221 0.840 -5.434 38.278 24.220 -99.200 -91.000 PHE 225 1.000 0.055 37.128 35.425 -99.200 -91.000 TYR 226 0.840 1.981 30.224 40.456 -99.200 -91.000 PHE 239 1.000 7.389 46.585 51.467 -99.200 -91.000 PHE 246 1.000 -4.998 31.324 37.022 -99.200 -91.000 TYR 252 0.840 -15.494 35.774 18.798 -99.200 -91.000 PHE 254 1.000 -19.725 38.204 18.852 -99.200 -91.000 PHE 256 1.000 -21.972 42.385 16.755 -99.200 -91.000 TYR 264 0.840 -10.569 33.475 39.563 -99.200 -91.000 TYR 283 0.840 -10.937 41.519 40.180 -99.200 -91.000 TYR 290 0.840 -20.652 48.842 19.059 -99.200 -91.000 TYR 291 0.840 -12.819 47.926 20.772 -99.200 -91.000 PHE 292 1.000 -20.094 53.715 19.992 -99.200 -91.000 PHE 299 1.000 -15.527 51.049 30.476 -99.200 -91.000 TYR 302 0.840 -21.364 42.502 38.421 -99.200 -91.000 TYR 327 0.840 -12.017 61.596 20.416 -99.200 -91.000 PHE 329 1.000 -5.980 63.201 21.094 -99.200 -91.000