============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 6 0.900 211.265 32.497 32.690 -99.200 -91.000 TYR 9 0.840 209.354 32.507 38.666 -99.200 -91.000 TYR 11 0.840 202.712 25.331 33.793 -99.200 -91.000 PHE 37 1.000 184.436 29.780 34.183 -99.200 -91.000 PHE 42 1.000 199.047 31.098 32.548 -99.200 -91.000 PHE 44 1.000 203.308 32.277 28.342 -99.200 -91.000 PHE 60 1.000 207.715 13.852 21.925 -99.200 -91.000 TRP 70 1.040 197.469 14.797 12.861 -99.200 -91.000 TRP6 70 1.020 196.039 14.947 14.749 -99.200 -91.000 PHE 71 1.000 196.186 20.303 16.466 -99.200 -91.000 TRP 89 1.040 195.744 14.222 19.714 -99.200 -91.000 TRP6 89 1.020 193.702 14.661 20.833 -99.200 -91.000 PHE 97 1.000 187.842 8.304 24.797 -99.200 -91.000 HIS 105 0.900 181.068 5.030 13.221 -99.200 -91.000 TYR 115 0.840 191.844 20.253 18.892 -99.200 -91.000 PHE 117 1.000 186.315 17.755 8.424 -99.200 -91.000 TRP 119 1.040 192.138 24.745 13.660 -99.200 -91.000 TRP6 119 1.020 194.431 24.847 14.233 -99.200 -91.000 HIS 121 0.900 189.405 20.305 4.468 -99.200 -91.000 PHE 122 1.000 182.651 25.405 11.237 -99.200 -91.000 TYR 126 0.840 185.613 12.844 9.723 -99.200 -91.000 TYR 133 0.840 187.004 14.862 4.638 -99.200 -91.000 TRP 162 1.040 182.091 24.934 20.344 -99.200 -91.000 TRP6 162 1.020 182.850 23.316 21.883 -99.200 -91.000 HIS 176 0.900 193.830 23.405 20.499 -99.200 -91.000 PHE 178 1.000 187.893 32.195 20.330 -99.200 -91.000 PHE 181 1.000 196.254 33.877 14.514 -99.200 -91.000 PHE 182 1.000 195.254 44.452 17.180 -99.200 -91.000 TYR 202 0.840 187.666 30.626 26.647 -99.200 -91.000 PHE 214 1.000 202.866 18.249 24.212 -99.200 -91.000 TYR 219 0.840 196.346 27.695 19.591 -99.200 -91.000 HIS 224 0.900 207.763 32.627 16.968 -99.200 -91.000 HIS 235 0.900 204.040 42.922 20.566 -99.200 -91.000 PHE 237 1.000 199.457 31.818 23.244 -99.200 -91.000 HIS 245 0.900 191.042 20.575 34.067 -99.200 -91.000 TYR 247 0.840 192.828 15.510 34.723 -99.200 -91.000 HIS 250 0.900 198.424 15.239 35.760 -99.200 -91.000 PHE 265 1.000 209.557 31.025 28.361 -99.200 -91.000 TRP 270 1.040 210.961 30.458 10.607 -99.200 -91.000 TRP6 270 1.020 209.470 28.790 11.409 -99.200 -91.000 PHE 283 1.000 205.921 27.034 8.149 -99.200 -91.000 PHE 288 1.000 208.100 24.296 13.099 -99.200 -91.000 TYR 293 0.840 213.443 23.068 26.071 -99.200 -91.000 TRP 296 1.040 215.247 23.265 36.210 -99.200 -91.000 TRP6 296 1.020 217.006 22.935 37.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================