============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. PHE 12 1.000 -17.588 86.556 33.706 -99.200 -91.000 TRP 17 1.040 -23.542 98.607 28.409 -99.200 -91.000 TRP6 17 1.020 -22.124 100.485 28.363 -99.200 -91.000 TRP 37 1.040 -18.096 93.811 24.910 -99.200 -91.000 TRP6 37 1.020 -17.648 91.483 25.046 -99.200 -91.000 PHE 38 1.000 -10.258 97.319 24.480 -99.200 -91.000 PHE 45 1.000 -8.170 88.790 18.413 -99.200 -91.000 HIS 56 0.900 -0.267 62.994 11.643 -99.200 -91.000 TYR 63 0.840 -18.824 64.384 16.023 -99.200 -91.000 PHE 66 1.000 -17.192 48.725 13.242 -99.200 -91.000 TYR 75 0.840 -9.816 35.007 15.313 -99.200 -91.000 PHE 81 1.000 -14.255 45.033 16.727 -99.200 -91.000 PHE 91 1.000 -13.876 64.024 15.566 -99.200 -91.000 PHE 92 1.000 -13.109 56.963 11.228 -99.200 -91.000 PHE 94 1.000 -10.422 60.881 7.285 -99.200 -91.000 PHE 113 1.000 -8.656 56.199 7.609 -99.200 -91.000 TYR 117 0.840 -13.811 53.028 15.628 -99.200 -91.000 TYR 118 0.840 -17.299 59.402 20.630 -99.200 -91.000 TRP 124 1.040 -9.986 50.662 19.668 -99.200 -91.000 TRP6 124 1.020 -10.870 49.532 17.791 -99.200 -91.000 PHE 134 1.000 5.919 57.301 10.602 -99.200 -91.000 PHE 135 1.000 8.324 58.249 6.299 -99.200 -91.000 PHE 142 1.000 6.839 61.057 15.489 -99.200 -91.000 PHE 145 1.000 9.977 60.982 9.356 -99.200 -91.000 HIS 147 0.900 13.749 68.110 16.049 -99.200 -91.000 HIS 160 0.900 14.083 69.186 -1.244 -99.200 -91.000 TRP 163 1.040 16.072 62.990 -0.109 -99.200 -91.000 TRP6 163 1.020 15.133 60.853 -0.489 -99.200 -91.000 PHE 165 1.000 15.607 60.044 10.438 -99.200 -91.000 TRP 166 1.040 13.287 59.359 4.947 -99.200 -91.000 TRP6 166 1.020 12.109 60.629 3.364 -99.200 -91.000 TYR 174 0.840 6.493 48.150 2.478 -99.200 -91.000 TRP 178 1.040 1.765 54.024 1.375 -99.200 -91.000 TRP6 178 1.020 0.783 51.911 0.996 -99.200 -91.000 PHE 188 1.000 -8.232 64.745 4.572 -99.200 -91.000 HIS 190 0.900 -12.108 59.777 -3.848 -99.200 -91.000 PHE 194 1.000 -3.354 50.487 5.009 -99.200 -91.000 HIS 197 0.900 2.435 51.136 15.562 -99.200 -91.000 PHE 199 1.000 -2.774 48.698 17.573 -99.200 -91.000 PHE 209 1.000 -6.780 34.330 19.025 -99.200 -91.000 TRP 210 1.040 1.082 38.219 18.367 -99.200 -91.000 TRP6 210 1.020 1.309 39.640 20.247 -99.200 -91.000 PHE 213 1.000 -7.304 46.678 14.757 -99.200 -91.000 HIS 214 0.900 -4.789 45.284 6.378 -99.200 -91.000 PHE 215 1.000 -10.381 50.960 9.902 -99.200 -91.000 HIS 216 0.900 -8.753 47.065 2.015 -99.200 -91.000 HIS 223 0.900 -2.907 58.856 -9.075 -99.200 -91.000 HIS 235 0.900 -5.978 79.487 -8.579 -99.200 -91.000 PHE 245 1.000 -19.335 71.665 6.263 -99.200 -91.000 TYR 253 0.840 -24.410 60.752 5.025 -99.200 -91.000 TRP 256 1.040 -12.154 54.661 4.485 -99.200 -91.000 TRP6 256 1.020 -13.332 56.684 4.839 -99.200 -91.000 TYR 271 0.840 5.072 36.393 8.630 -99.200 -91.000 PHE 273 1.000 8.667 39.311 5.145 -99.200 -91.000 HIS 274 0.900 10.661 42.549 14.800 -99.200 -91.000 PHE 276 1.000 5.356 41.089 17.797 -99.200 -91.000 TRP 282 1.040 1.912 40.633 10.614 -99.200 -91.000 TRP6 282 1.020 -0.015 40.165 11.933 -99.200 -91.000 TYR 283 0.840 5.181 40.011 1.934 -99.200 -91.000 TYR 287 0.840 -0.114 35.249 9.453 -99.200 -91.000 TYR 303 0.840 -11.187 72.656 12.081 -99.200 -91.000 PHE 304 1.000 -10.087 76.007 19.600 -99.200 -91.000 PHE 312 1.000 -8.690 61.300 17.103 -99.200 -91.000 TYR 323 0.840 -1.768 49.073 25.273 -99.200 -91.000 PHE 334 1.000 6.002 60.040 27.696 -99.200 -91.000 TYR 336 0.840 -0.015 59.536 19.408 -99.200 -91.000 HIS 340 0.900 -3.862 63.166 23.558 -99.200 -91.000 TYR 342 0.840 2.696 72.281 25.612 -99.200 -91.000 TYR 348 0.840 -6.452 64.622 27.094 -99.200 -91.000 PHE 360 1.000 -16.774 60.393 32.948 -99.200 -91.000 HIS 361 0.900 -18.646 56.447 38.017 -99.200 -91.000 TYR 368 0.840 -3.894 75.262 34.862 -99.200 -91.000 TYR 372 0.840 -16.152 62.995 36.920 -99.200 -91.000 TYR 373 0.840 -14.081 64.950 40.685 -99.200 -91.000 TYR 379 0.840 -9.436 56.773 50.476 -99.200 -91.000 TYR 387 0.840 -13.030 55.869 42.570 -99.200 -91.000 PHE 398 1.000 3.945 38.998 24.916 -99.200 -91.000 HIS 402 0.900 4.248 32.028 24.358 -99.200 -91.000 PHE 407 1.000 13.611 35.173 27.123 -99.200 -91.000 TRP 410 1.040 22.738 45.900 26.979 -99.200 -91.000 TRP6 410 1.020 23.684 44.853 25.083 -99.200 -91.000 TRP 412 1.040 18.207 43.782 24.207 -99.200 -91.000 TRP6 412 1.020 19.517 41.872 24.112 -99.200 -91.000 TYR 414 0.840 13.748 47.019 15.532 -99.200 -91.000 TYR 421 0.840 18.031 47.701 7.441 -99.200 -91.000 TYR 422 0.840 18.244 47.487 1.878 -99.200 -91.000 TYR 428 0.840 4.130 49.867 -2.387 -99.200 -91.000 TYR 429 0.840 10.343 49.776 -8.485 -99.200 -91.000 HIS 441 0.900 11.374 54.719 -11.905 -99.200 -91.000 HIS 450 0.900 15.168 70.677 -4.719 -99.200 -91.000 HIS 453 0.900 26.268 67.991 2.308 -99.200 -91.000 HIS 463 0.900 20.372 52.692 1.996 -99.200 -91.000 PHE 464 1.000 15.708 55.150 -3.721 -99.200 -91.000 TYR 471 0.840 12.530 52.327 -5.573 -99.200 -91.000 HIS 482 0.900 13.150 66.524 -12.088 -99.200 -91.000