============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 5 1.000 50.337 30.669 40.568 -99.200 -91.000 PHE 8 1.000 49.687 25.174 38.483 -99.200 -91.000 PHE 24 1.000 37.106 24.087 35.034 -99.200 -91.000 HIS 26 0.900 45.038 21.115 44.236 -99.200 -91.000 PHE 43 1.000 37.258 28.350 15.647 -99.200 -91.000 HIS 47 0.900 38.303 38.638 14.642 -99.200 -91.000 PHE 62 1.000 42.881 11.532 4.809 -99.200 -91.000 TYR 67 0.840 38.069 14.571 5.813 -99.200 -91.000 TYR 70 0.840 45.297 21.539 4.848 -99.200 -91.000 PHE 73 1.000 50.816 24.791 13.457 -99.200 -91.000 HIS 77 0.900 46.151 39.000 14.638 -99.200 -91.000 TYR 87 0.840 48.558 32.641 45.205 -99.200 -91.000 HIS 93 0.900 38.410 29.450 46.231 -99.200 -91.000 TYR 97 0.840 36.614 26.532 39.993 -99.200 -91.000 TYR 112 0.840 8.852 12.334 47.768 -99.200 -91.000 TYR 119 0.840 18.141 15.926 53.197 -99.200 -91.000 TRP 129 1.040 15.614 32.175 44.630 -99.200 -91.000 TRP6 129 1.020 15.156 31.738 42.367 -99.200 -91.000 TYR 131 0.840 7.712 31.805 48.190 -99.200 -91.000 PHE 145 1.000 1.243 34.458 29.483 -99.200 -91.000 PHE 154 1.000 2.429 30.282 32.748 -99.200 -91.000 TRP 162 1.040 18.474 32.949 25.222 -99.200 -91.000 TRP6 162 1.020 16.180 33.356 24.937 -99.200 -91.000 TYR 171 0.840 16.921 27.485 30.828 -99.200 -91.000 HIS 177 0.900 1.582 34.281 40.099 -99.200 -91.000 HIS 191 0.900 -0.754 19.980 42.172 -99.200 -91.000 TYR 210 0.840 11.734 35.184 22.867 -99.200 -91.000 TYR 220 0.840 13.991 20.573 30.247 -99.200 -91.000 HIS 222 0.900 16.212 20.617 35.449 -99.200 -91.000 TYR 223 0.840 12.022 13.716 41.678 -99.200 -91.000 TYR 227 0.840 13.662 27.173 41.576 -99.200 -91.000 TYR 228 0.840 13.548 20.026 46.246 -99.200 -91.000 HIS 229 0.900 7.052 28.128 43.733 -99.200 -91.000 HIS 231 0.900 12.061 24.999 38.838 -99.200 -91.000 HIS 233 0.900 14.070 23.880 33.981 -99.200 -91.000 PHE 234 1.000 7.653 26.741 28.611 -99.200 -91.000 PHE 239 1.000 20.733 25.792 25.854 -99.200 -91.000 HIS 250 0.900 10.900 13.084 35.015 -99.200 -91.000 HIS 265 0.900 3.543 8.397 36.427 -99.200 -91.000 TYR 266 0.840 4.609 12.389 37.708 -99.200 -91.000 PHE 273 1.000 16.582 11.094 42.464 -99.200 -91.000