============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 2 1.000 5.757 17.903 -2.928 -99.200 -91.000 HIS 6 0.900 21.029 11.553 -4.089 -99.200 -91.000 PHE 13 1.000 27.098 4.547 -4.380 -99.200 -91.000 PHE 19 1.000 32.980 7.366 8.674 -99.200 -91.000 HIS 25 0.900 37.544 16.918 8.530 -99.200 -91.000 HIS 28 0.900 33.254 19.476 20.985 -99.200 -91.000 TYR 38 0.840 27.389 7.884 7.370 -99.200 -91.000 PHE 50 1.000 18.796 18.759 8.969 -99.200 -91.000 HIS 65 0.900 43.010 27.559 15.021 -99.200 -91.000 TYR 67 0.840 47.616 25.055 18.656 -99.200 -91.000 TYR 81 0.840 19.446 19.870 19.059 -99.200 -91.000 PHE 84 1.000 19.316 12.361 12.453 -99.200 -91.000 PHE 88 1.000 22.348 16.860 16.902 -99.200 -91.000 HIS 96 0.900 26.658 22.973 26.006 -99.200 -91.000 TYR 99 0.840 22.543 19.368 30.611 -99.200 -91.000 HIS 105 0.900 18.842 25.263 30.989 -99.200 -91.000 TYR 124 0.840 38.488 50.109 37.306 -99.200 -91.000 PHE 139 1.000 6.552 28.603 11.217 -99.200 -91.000 HIS 144 0.900 15.235 20.512 5.982 -99.200 -91.000 TYR 172 0.840 11.449 43.912 9.589 -99.200 -91.000 TYR 173 0.840 15.807 50.293 10.014 -99.200 -91.000 HIS 190 0.900 29.695 49.571 16.228 -99.200 -91.000 PHE 191 1.000 21.741 48.995 17.207 -99.200 -91.000 PHE 193 1.000 20.843 40.146 9.717 -99.200 -91.000 TRP 210 1.040 21.611 37.624 2.622 -99.200 -91.000 TRP6 210 1.020 21.634 36.760 4.822 -99.200 -91.000 TRP 217 1.040 11.320 46.239 15.749 -99.200 -91.000 TRP6 217 1.020 11.695 46.411 18.080 -99.200 -91.000 HIS 218 0.900 16.895 50.679 15.665 -99.200 -91.000 PHE 224 1.000 14.381 43.984 23.149 -99.200 -91.000 TRP 227 1.040 20.711 41.430 14.106 -99.200 -91.000 TRP6 227 1.020 22.939 40.618 14.175 -99.200 -91.000 HIS 233 0.900 12.901 29.537 13.328 -99.200 -91.000 PHE 249 1.000 18.504 38.881 33.521 -99.200 -91.000 PHE 252 1.000 17.775 38.578 27.452 -99.200 -91.000 PHE 263 1.000 6.427 35.586 18.170 -99.200 -91.000 TYR 268 0.840 2.202 30.756 14.913 -99.200 -91.000 PHE 270 1.000 10.066 32.580 22.086 -99.200 -91.000 TRP 272 1.040 11.927 25.473 27.697 -99.200 -91.000 TRP6 272 1.020 10.601 24.024 29.025 -99.200 -91.000 HIS 275 0.900 18.635 16.447 28.280 -99.200 -91.000 TYR 278 0.840 13.887 29.387 26.075 -99.200 -91.000 HIS 295 0.900 32.829 45.602 24.547 -99.200 -91.000 HIS 300 0.900 47.698 48.300 36.474 -99.200 -91.000 HIS 304 0.900 48.952 38.313 38.343 -99.200 -91.000 PHE 307 1.000 42.065 38.358 32.814 -99.200 -91.000 PHE 325 1.000 41.908 41.862 28.652 -99.200 -91.000 PHE 335 1.000 25.961 26.628 35.842 -99.200 -91.000