============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 5 1.000 8.808 -22.113 8.399 -99.200 -91.000 TYR 6 0.840 8.567 -11.452 5.589 -99.200 -91.000 PHE 12 1.000 3.917 -18.173 1.750 -99.200 -91.000 PHE 17 1.000 9.240 -19.456 1.721 -99.200 -91.000 TYR 28 0.840 -0.277 -11.646 6.309 -99.200 -91.000 HIS 33 0.900 1.856 -2.249 15.158 -99.200 -91.000 HIS 39 0.900 20.694 -7.847 8.678 -99.200 -91.000 TYR 46 0.840 8.005 -17.685 16.866 -99.200 -91.000 TRP 50 1.040 2.445 -3.837 18.281 -99.200 -91.000 TRP6 50 1.020 4.669 -4.449 17.735 -99.200 -91.000 PHE 59 1.000 12.067 -9.571 13.126 -99.200 -91.000 TYR 70 0.840 16.294 -16.772 18.370 -99.200 -91.000 PHE 71 1.000 12.702 -6.435 16.889 -99.200 -91.000 TYR 72 0.840 13.596 -12.429 22.400 -99.200 -91.000 HIS 76 0.900 12.158 -10.973 26.226 -99.200 -91.000 PHE 88 1.000 23.368 -4.044 43.872 -99.200 -91.000 TYR 92 0.840 25.211 -6.721 50.073 -99.200 -91.000 PHE 101 1.000 34.107 -23.287 45.486 -99.200 -91.000 TYR 115 0.840 44.980 -23.669 43.061 -99.200 -91.000 PHE 120 1.000 35.685 -19.687 35.573 -99.200 -91.000 PHE 127 1.000 41.522 -8.585 37.733 -99.200 -91.000 PHE 128 1.000 33.953 -6.725 38.501 -99.200 -91.000 PHE 131 1.000 31.239 -20.342 30.987 -99.200 -91.000 TYR 136 0.840 30.136 -17.395 21.214 -99.200 -91.000 HIS 152 0.900 45.369 -15.823 25.994 -99.200 -91.000 PHE 164 1.000 40.801 -11.388 28.158 -99.200 -91.000 HIS 172 0.900 38.558 -6.828 27.170 -99.200 -91.000 PHE 174 1.000 40.596 -7.311 32.910 -99.200 -91.000 HIS 177 0.900 50.290 -3.831 40.765 -99.200 -91.000 TYR 183 0.840 52.550 -12.362 42.474 -99.200 -91.000 PHE 198 1.000 41.852 -24.034 26.220 -99.200 -91.000 PHE 200 1.000 40.879 -20.618 35.136 -99.200 -91.000 TYR 209 0.840 27.389 -23.668 31.688 -99.200 -91.000 PHE 215 1.000 28.931 -20.506 45.353 -99.200 -91.000 TYR 225 0.840 27.763 -7.552 43.728 -99.200 -91.000 TYR 229 0.840 32.005 -3.670 45.286 -99.200 -91.000 PHE 231 1.000 26.643 4.483 39.289 -99.200 -91.000 TYR 233 0.840 35.829 2.215 46.051 -99.200 -91.000 PHE 235 1.000 26.460 8.889 43.276 -99.200 -91.000 TRP 236 1.040 31.428 6.150 50.137 -99.200 -91.000 TRP6 236 1.020 33.742 5.800 50.577 -99.200 -91.000 HIS 265 0.900 30.921 -2.540 30.120 -99.200 -91.000 TYR 274 0.840 26.908 -5.572 31.451 -99.200 -91.000 PHE 288 1.000 21.494 7.530 47.580 -99.200 -91.000 PHE 297 1.000 31.522 0.568 48.521 -99.200 -91.000 PHE 300 1.000 26.586 4.831 48.563 -99.200 -91.000 HIS 307 0.900 15.296 3.022 47.364 -99.200 -91.000