============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. HIS 4 0.900 -0.694 204.864 179.430 -99.200 -91.000 TYR 5 0.840 1.650 204.619 186.515 -99.200 -91.000 TYR 21 0.840 -9.062 212.166 198.056 -99.200 -91.000 TYR 22 0.840 -9.659 216.700 195.622 -99.200 -91.000 PHE 33 1.000 6.581 208.716 188.577 -99.200 -91.000 HIS 53 0.900 -12.346 236.540 205.619 -99.200 -91.000 PHE 61 1.000 -4.567 234.391 195.192 -99.200 -91.000 PHE 62 1.000 -12.478 237.361 199.689 -99.200 -91.000 PHE 64 1.000 -8.695 228.311 193.408 -99.200 -91.000 HIS 67 0.900 -14.278 226.032 195.424 -99.200 -91.000 TYR 72 0.840 -8.025 222.664 203.976 -99.200 -91.000 TYR 80 0.840 -9.253 208.950 211.428 -99.200 -91.000 HIS 90 0.900 -6.811 225.341 217.696 -99.200 -91.000 PHE 95 1.000 -9.231 238.195 219.080 -99.200 -91.000 PHE 99 1.000 0.787 245.335 217.996 -99.200 -91.000 TRP 118 1.040 -12.407 247.169 216.056 -99.200 -91.000 TRP6 118 1.020 -10.190 246.985 215.253 -99.200 -91.000 TYR 119 0.840 -14.044 240.336 219.443 -99.200 -91.000 TYR 130 0.840 -1.529 235.606 230.314 -99.200 -91.000 PHE 136 1.000 -3.790 252.394 219.207 -99.200 -91.000 PHE 140 1.000 -13.216 235.813 216.591 -99.200 -91.000 HIS 146 0.900 -4.234 226.451 214.215 -99.200 -91.000 TYR 150 0.840 4.720 214.854 207.407 -99.200 -91.000 PHE 151 1.000 1.230 214.554 211.098 -99.200 -91.000 TYR 156 0.840 -5.923 216.206 199.956 -99.200 -91.000 PHE 168 1.000 5.866 204.356 191.403 -99.200 -91.000 HIS 170 0.900 12.942 207.692 199.049 -99.200 -91.000 HIS 175 0.900 13.084 216.024 178.507 -99.200 -91.000 PHE 184 1.000 9.615 210.018 176.385 -99.200 -91.000 TRP 193 1.040 5.302 206.037 176.227 -99.200 -91.000 TRP6 193 1.020 6.444 203.977 176.189 -99.200 -91.000 HIS 196 0.900 -4.950 214.130 180.593 -99.200 -91.000 TRP 204 1.040 13.509 222.917 194.182 -99.200 -91.000 TRP6 204 1.020 12.311 222.685 196.200 -99.200 -91.000 PHE 208 1.000 9.672 218.928 185.848 -99.200 -91.000 PHE 209 1.000 5.678 226.518 184.680 -99.200 -91.000 PHE 218 1.000 7.226 228.592 189.572 -99.200 -91.000 TRP 229 1.040 7.533 222.108 224.232 -99.200 -91.000 TRP6 229 1.020 5.867 220.518 223.683 -99.200 -91.000 TYR 240 0.840 -1.509 237.514 209.680 -99.200 -91.000 HIS 241 0.900 1.267 244.162 213.428 -99.200 -91.000 TYR 245 0.840 2.960 232.816 210.862 -99.200 -91.000 TRP 265 1.040 17.290 229.552 195.091 -99.200 -91.000 TRP6 265 1.020 15.614 228.265 194.018 -99.200 -91.000 PHE 296 1.000 17.070 225.112 215.196 -99.200 -91.000 TRP 297 1.040 9.571 225.111 210.674 -99.200 -91.000 TRP6 297 1.020 8.692 225.154 212.871 -99.200 -91.000 TYR 310 0.840 2.794 231.188 186.660 -99.200 -91.000 HIS 314 0.900 2.692 224.090 177.064 -99.200 -91.000 PHE 322 1.000 3.258 223.771 183.313 -99.200 -91.000 HIS 326 0.900 -0.765 226.658 194.783 -99.200 -91.000 PHE 327 1.000 4.829 235.129 198.479 -99.200 -91.000 TRP 354 1.040 -12.525 230.829 190.995 -99.200 -91.000 TRP6 354 1.020 -13.708 229.033 191.963 -99.200 -91.000 HIS 356 0.900 -8.081 236.064 182.646 -99.200 -91.000 PHE 358 1.000 -6.025 231.236 190.729 -99.200 -91.000