============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 59.773 28.662 -16.025 -99.200 -91.000 PHE 4 1.000 61.479 33.285 -9.948 -99.200 -91.000 TYR 20 0.840 62.218 26.847 6.710 -99.200 -91.000 PHE 35 1.000 48.346 44.912 1.535 -99.200 -91.000 HIS 39 0.900 50.108 41.932 5.216 -99.200 -91.000 HIS 44 0.900 50.313 38.005 8.175 -99.200 -91.000 HIS 45 0.900 46.440 42.044 11.712 -99.200 -91.000 HIS 53 0.900 49.856 19.995 21.024 -99.200 -91.000 TYR 55 0.840 41.872 21.990 16.030 -99.200 -91.000 TYR 61 0.840 40.834 20.185 11.648 -99.200 -91.000 TRP 72 1.040 54.208 25.910 14.951 -99.200 -91.000 TRP6 72 1.020 54.646 27.571 13.321 -99.200 -91.000 TYR 73 0.840 58.464 22.423 21.112 -99.200 -91.000 HIS 80 0.900 67.345 36.924 14.830 -99.200 -91.000 HIS 81 0.900 63.231 37.422 14.178 -99.200 -91.000 PHE 84 1.000 54.935 26.315 22.080 -99.200 -91.000 PHE 92 1.000 36.089 28.340 31.079 -99.200 -91.000 PHE 100 1.000 36.375 24.174 21.349 -99.200 -91.000 HIS 111 0.900 44.035 11.424 17.777 -99.200 -91.000 TRP 127 1.040 45.079 28.169 35.826 -99.200 -91.000 TRP6 127 1.020 44.122 26.140 35.086 -99.200 -91.000 TYR 136 0.840 30.391 27.068 32.753 -99.200 -91.000 PHE 140 1.000 46.728 23.471 31.728 -99.200 -91.000 PHE 148 1.000 55.310 35.074 21.654 -99.200 -91.000 TYR 156 0.840 58.230 28.907 8.832 -99.200 -91.000 HIS 170 0.900 54.711 47.231 -0.130 -99.200 -91.000 PHE 176 1.000 46.074 33.501 -10.174 -99.200 -91.000 TYR 192 0.840 57.577 38.467 -11.846 -99.200 -91.000 TRP 204 1.040 42.540 40.711 -0.686 -99.200 -91.000 TRP6 204 1.020 43.585 41.005 1.419 -99.200 -91.000 TYR 221 0.840 31.843 35.517 8.695 -99.200 -91.000 PHE 227 1.000 46.875 42.876 22.627 -99.200 -91.000 PHE 228 1.000 39.613 44.178 27.142 -99.200 -91.000 TYR 235 0.840 43.162 37.775 35.182 -99.200 -91.000 PHE 241 1.000 44.577 33.440 33.090 -99.200 -91.000 PHE 244 1.000 40.989 32.873 28.005 -99.200 -91.000 TYR 253 0.840 33.266 35.632 24.482 -99.200 -91.000 TYR 254 0.840 40.212 34.246 19.722 -99.200 -91.000 PHE 256 1.000 46.170 34.560 22.289 -99.200 -91.000 PHE 259 1.000 52.423 35.627 26.361 -99.200 -91.000 TYR 268 0.840 31.124 36.630 20.575 -99.200 -91.000 HIS 269 0.900 36.654 31.032 16.603 -99.200 -91.000 PHE 271 1.000 28.759 39.752 15.577 -99.200 -91.000 PHE 284 1.000 38.568 47.061 19.750 -99.200 -91.000 TYR 287 0.840 31.358 48.005 12.586 -99.200 -91.000 PHE 297 1.000 35.138 34.969 28.653 -99.200 -91.000 TYR 301 0.840 31.911 33.076 31.998 -99.200 -91.000 TYR 317 0.840 38.012 34.250 12.936 -99.200 -91.000 HIS 324 0.900 35.800 20.274 9.092 -99.200 -91.000 PHE 325 1.000 42.274 24.335 8.613 -99.200 -91.000 HIS 330 0.900 41.865 24.310 -10.810 -99.200 -91.000 HIS 333 0.900 44.165 24.073 -14.882 -99.200 -91.000 PHE 342 1.000 44.417 27.377 5.656 -99.200 -91.000 HIS 345 0.900 39.801 25.634 12.448 -99.200 -91.000 PHE 347 1.000 50.529 31.767 12.577 -99.200 -91.000 PHE 349 1.000 45.738 22.665 12.657 -99.200 -91.000 HIS 368 0.900 52.127 15.670 6.780 -99.200 -91.000 PHE 373 1.000 42.327 19.606 6.502 -99.200 -91.000