============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 4 1.000 54.138 -5.498 43.309 -99.200 -91.000 PHE 11 1.000 47.248 -7.107 42.791 -99.200 -91.000 PHE 17 1.000 52.341 -14.643 28.037 -99.200 -91.000 TYR 29 0.840 48.254 14.839 10.059 -99.200 -91.000 HIS 46 0.900 43.859 27.400 4.944 -99.200 -91.000 TYR 56 0.840 57.846 22.817 -7.063 -99.200 -91.000 TYR 70 0.840 73.907 8.221 -8.749 -99.200 -91.000 PHE 80 1.000 79.475 8.074 0.858 -99.200 -91.000 TYR 81 0.840 75.467 13.422 -3.691 -99.200 -91.000 TYR 85 0.840 67.606 11.244 -6.461 -99.200 -91.000 HIS 91 0.900 65.214 14.862 5.555 -99.200 -91.000 PHE 105 1.000 72.812 17.256 17.871 -99.200 -91.000 PHE 108 1.000 75.947 8.945 5.927 -99.200 -91.000 TYR 116 0.840 62.646 26.270 4.975 -99.200 -91.000 TYR 119 0.840 76.012 24.603 4.001 -99.200 -91.000 PHE 124 1.000 73.904 21.872 0.530 -99.200 -91.000 TYR 129 0.840 84.125 18.378 -6.518 -99.200 -91.000 HIS 144 0.900 80.445 11.733 6.105 -99.200 -91.000 TYR 145 0.840 76.534 18.019 2.613 -99.200 -91.000 HIS 151 0.900 71.851 28.262 15.070 -99.200 -91.000 PHE 152 1.000 72.656 19.571 8.992 -99.200 -91.000 TYR 171 0.840 69.296 18.311 31.764 -99.200 -91.000 TYR 185 0.840 65.556 15.932 10.540 -99.200 -91.000 PHE 186 1.000 65.749 8.390 14.955 -99.200 -91.000 HIS 197 0.900 66.682 0.785 25.400 -99.200 -91.000 PHE 200 1.000 64.332 6.506 19.999 -99.200 -91.000 PHE 202 1.000 70.721 8.463 29.294 -99.200 -91.000 PHE 212 1.000 64.338 11.299 20.593 -99.200 -91.000 PHE 213 1.000 60.833 13.951 10.415 -99.200 -91.000 TYR 219 0.840 63.888 -2.468 0.964 -99.200 -91.000 TYR 229 0.840 60.549 -2.162 11.815 -99.200 -91.000 TYR 241 0.840 62.247 3.787 24.508 -99.200 -91.000 PHE 254 1.000 50.973 22.095 2.165 -99.200 -91.000 TYR 257 0.840 54.417 24.102 8.621 -99.200 -91.000 PHE 274 1.000 55.374 16.212 21.799 -99.200 -91.000 TYR 281 0.840 56.294 5.298 -1.661 -99.200 -91.000 HIS 285 0.900 59.667 12.869 -5.518 -99.200 -91.000 HIS 292 0.900 50.112 16.453 -9.185 -99.200 -91.000 TYR 293 0.840 48.378 23.612 -1.794 -99.200 -91.000 TRP 299 1.040 49.279 30.179 -4.790 -99.200 -91.000 TRP6 299 1.020 49.541 29.346 -2.582 -99.200 -91.000 TRP 300 1.040 55.620 25.719 -10.525 -99.200 -91.000 TRP6 300 1.020 57.203 27.388 -9.970 -99.200 -91.000 TRP 308 1.040 62.874 25.998 -9.494 -99.200 -91.000 TRP6 308 1.020 64.450 27.386 -8.467 -99.200 -91.000 PHE 320 1.000 80.385 19.306 -10.941 -99.200 -91.000 PHE 335 1.000 100.482 16.733 10.728 -99.200 -91.000 TYR 339 0.840 94.561 15.961 21.916 -99.200 -91.000 HIS 356 0.900 108.504 11.912 3.263 -99.200 -91.000 TYR 360 0.840 112.256 11.192 0.375 -99.200 -91.000 HIS 363 0.900 108.994 10.413 -5.579 -99.200 -91.000 TYR 364 0.840 104.515 12.367 -0.751 -99.200 -91.000 HIS 368 0.900 94.712 21.438 -9.398 -99.200 -91.000 PHE 369 1.000 96.246 18.225 -1.438 -99.200 -91.000