============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 13 1.000 42.128 11.351 -47.585 -99.200 -91.000 HIS 15 0.900 46.039 7.618 -38.036 -99.200 -91.000 TRP 17 1.040 38.548 6.229 -46.104 -99.200 -91.000 TRP6 17 1.020 36.630 7.592 -46.419 -99.200 -91.000 TYR 20 0.840 33.822 8.652 -41.777 -99.200 -91.000 TYR 23 0.840 37.461 2.582 -33.879 -99.200 -91.000 PHE 25 1.000 30.503 4.644 -44.968 -99.200 -91.000 HIS 27 0.900 26.212 6.985 -37.142 -99.200 -91.000 HIS 37 0.900 27.909 6.612 -33.774 -99.200 -91.000 TRP 44 1.040 21.293 14.021 -45.205 -99.200 -91.000 TRP6 44 1.020 21.105 16.387 -45.186 -99.200 -91.000 HIS 70 0.900 27.291 7.688 -47.613 -99.200 -91.000 PHE 76 1.000 21.980 14.844 -49.957 -99.200 -91.000 PHE 86 1.000 28.669 29.076 -44.626 -99.200 -91.000 TYR 92 0.840 26.373 16.644 -46.402 -99.200 -91.000 TYR 100 0.840 28.994 15.577 -63.435 -99.200 -91.000 PHE 133 1.000 12.409 24.920 -47.255 -99.200 -91.000 PHE 135 1.000 18.537 30.845 -52.115 -99.200 -91.000 TYR 143 0.840 12.921 33.203 -43.041 -99.200 -91.000 HIS 151 0.900 8.167 22.815 -47.195 -99.200 -91.000 TRP 171 1.040 22.581 26.998 -54.020 -99.200 -91.000 TRP6 171 1.020 20.299 26.384 -54.012 -99.200 -91.000 TYR 183 0.840 18.620 24.100 -59.408 -99.200 -91.000 TYR 193 0.840 17.775 42.392 -52.312 -99.200 -91.000 PHE 205 1.000 36.115 53.090 -43.617 -99.200 -91.000 PHE 220 1.000 24.371 45.105 -46.499 -99.200 -91.000 TRP 227 1.040 38.060 41.809 -45.137 -99.200 -91.000 TRP6 227 1.020 39.128 40.913 -47.059 -99.200 -91.000 PHE 234 1.000 30.087 40.479 -49.900 -99.200 -91.000 TYR 235 0.840 34.123 41.735 -47.497 -99.200 -91.000 TYR 237 0.840 32.152 31.320 -52.435 -99.200 -91.000 TYR 242 0.840 37.413 39.019 -63.523 -99.200 -91.000 TYR 244 0.840 31.494 29.130 -62.791 -99.200 -91.000 PHE 249 1.000 28.928 35.206 -62.373 -99.200 -91.000 TYR 252 0.840 28.763 38.481 -58.711 -99.200 -91.000 TRP 256 1.040 38.280 40.802 -53.884 -99.200 -91.000 TRP6 256 1.020 40.468 41.340 -54.639 -99.200 -91.000 HIS 266 0.900 39.756 54.025 -44.496 -99.200 -91.000 HIS 270 0.900 51.747 48.009 -39.970 -99.200 -91.000 PHE 279 1.000 48.607 40.083 -36.371 -99.200 -91.000 TYR 283 0.840 34.966 52.252 -39.060 -99.200 -91.000 TYR 288 0.840 39.715 51.923 -37.596 -99.200 -91.000 HIS 294 0.900 43.419 28.929 -38.174 -99.200 -91.000 PHE 298 1.000 38.946 35.315 -46.133 -99.200 -91.000 PHE 303 1.000 43.835 42.225 -49.745 -99.200 -91.000 PHE 315 1.000 44.341 45.052 -55.094 -99.200 -91.000 PHE 318 1.000 46.998 44.626 -46.874 -99.200 -91.000 TYR 330 0.840 49.373 27.877 -37.893 -99.200 -91.000 TRP 342 1.040 45.947 37.360 -33.503 -99.200 -91.000 TRP6 342 1.020 45.244 35.683 -35.029 -99.200 -91.000 TRP 344 1.040 46.587 44.594 -33.317 -99.200 -91.000 TRP6 344 1.020 45.229 42.933 -34.328 -99.200 -91.000 PHE 356 1.000 53.273 34.596 -26.775 -99.200 -91.000 TYR 357 0.840 51.753 43.777 -26.893 -99.200 -91.000 PHE 362 1.000 50.443 36.206 -31.210 -99.200 -91.000 TYR 363 0.840 46.011 41.199 -26.333 -99.200 -91.000 TYR 369 0.840 44.736 23.525 -35.685 -99.200 -91.000 PHE 379 1.000 51.475 29.747 -43.897 -99.200 -91.000 TYR 380 0.840 47.674 25.433 -53.147 -99.200 -91.000 TYR 381 0.840 44.473 30.391 -53.021 -99.200 -91.000 HIS 383 0.900 55.387 26.533 -53.676 -99.200 -91.000 TYR 391 0.840 55.855 32.832 -49.305 -99.200 -91.000 TRP 394 1.040 57.233 29.849 -43.405 -99.200 -91.000 TRP6 394 1.020 56.608 32.122 -43.764 -99.200 -91.000 TRP 396 1.040 57.641 19.001 -44.061 -99.200 -91.000 TRP6 396 1.020 56.419 17.064 -44.678 -99.200 -91.000 PHE 399 1.000 51.146 16.429 -42.904 -99.200 -91.000 PHE 412 1.000 45.659 13.297 -38.234 -99.200 -91.000 TYR 427 0.840 38.318 21.399 -27.623 -99.200 -91.000 PHE 433 1.000 36.583 22.342 -40.336 -99.200 -91.000 PHE 435 1.000 38.533 12.412 -43.193 -99.200 -91.000 TYR 441 0.840 43.373 24.713 -49.533 -99.200 -91.000 TYR 443 0.840 48.659 14.895 -53.017 -99.200 -91.000 HIS 446 0.900 54.777 19.747 -49.198 -99.200 -91.000 TRP 452 1.040 44.679 18.450 -59.160 -99.200 -91.000 TRP6 452 1.020 44.208 16.363 -60.186 -99.200 -91.000 PHE 462 1.000 39.070 21.605 -62.340 -99.200 -91.000 TYR 464 0.840 41.301 24.272 -55.123 -99.200 -91.000 HIS 469 0.900 34.628 19.833 -51.263 -99.200 -91.000