============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. TYR 2 0.840 44.737 42.032 23.504 -99.200 -91.000 HIS 15 0.900 28.523 32.492 12.537 -99.200 -91.000 PHE 17 1.000 26.393 31.144 7.682 -99.200 -91.000 TRP 19 1.040 20.505 30.039 13.889 -99.200 -91.000 TRP6 19 1.020 19.575 29.090 15.852 -99.200 -91.000 TRP 21 1.040 18.305 40.734 14.081 -99.200 -91.000 TRP6 21 1.020 20.338 39.615 13.595 -99.200 -91.000 TYR 31 0.840 20.960 24.482 23.979 -99.200 -91.000 PHE 37 1.000 26.209 26.551 24.055 -99.200 -91.000 TRP 58 1.040 27.220 31.529 1.826 -99.200 -91.000 TRP6 58 1.020 29.207 32.687 2.391 -99.200 -91.000 TRP 59 1.040 28.017 34.216 -2.045 -99.200 -91.000 TRP6 59 1.020 27.343 35.750 -3.715 -99.200 -91.000 TYR 62 0.840 29.933 37.959 5.474 -99.200 -91.000 TYR 67 0.840 28.262 51.366 7.934 -99.200 -91.000 PHE 79 1.000 21.552 43.959 16.834 -99.200 -91.000 TYR 94 0.840 30.875 38.219 22.114 -99.200 -91.000 HIS 101 0.900 34.067 44.062 2.158 -99.200 -91.000 TYR 118 0.840 20.043 55.372 -5.810 -99.200 -91.000 PHE 126 1.000 27.641 52.191 -1.674 -99.200 -91.000 TYR 131 0.840 30.961 54.992 3.857 -99.200 -91.000 TRP 134 1.040 34.926 63.384 -3.224 -99.200 -91.000 TRP6 134 1.020 36.788 64.105 -4.497 -99.200 -91.000 PHE 136 1.000 33.294 53.579 -1.510 -99.200 -91.000 TYR 151 0.840 45.247 37.416 -1.317 -99.200 -91.000 TYR 155 0.840 52.541 49.266 0.630 -99.200 -91.000 TYR 174 0.840 32.464 61.122 5.911 -99.200 -91.000 TYR 182 0.840 27.490 48.812 11.902 -99.200 -91.000 PHE 194 1.000 31.465 45.747 17.601 -99.200 -91.000 HIS 201 0.900 41.503 41.011 1.874 -99.200 -91.000 TRP 203 1.040 47.116 49.649 4.905 -99.200 -91.000 TRP6 203 1.020 49.286 48.802 4.488 -99.200 -91.000 HIS 215 0.900 29.959 55.261 22.657 -99.200 -91.000 TRP 221 1.040 22.291 43.650 30.227 -99.200 -91.000 TRP6 221 1.020 21.635 45.146 28.518 -99.200 -91.000 PHE 222 1.000 28.628 43.584 28.528 -99.200 -91.000 PHE 229 1.000 36.647 38.336 22.280 -99.200 -91.000 PHE 231 1.000 35.185 37.275 17.339 -99.200 -91.000 TYR 247 0.840 45.923 42.395 10.682 -99.200 -91.000 PHE 248 1.000 49.590 38.104 17.524 -99.200 -91.000 PHE 256 1.000 40.169 31.444 9.368 -99.200 -91.000 TYR 258 0.840 42.363 24.806 17.680 -99.200 -91.000 TRP 269 1.040 42.864 12.972 4.841 -99.200 -91.000 TRP6 269 1.020 41.625 14.735 3.866 -99.200 -91.000 TYR 276 0.840 52.740 12.707 14.488 -99.200 -91.000 TRP 280 1.040 45.755 21.772 19.645 -99.200 -91.000 TRP6 280 1.020 45.989 21.646 17.291 -99.200 -91.000 TRP 284 1.040 50.994 20.769 16.904 -99.200 -91.000 TRP6 284 1.020 50.202 19.594 15.012 -99.200 -91.000 PHE 286 1.000 48.090 25.781 15.971 -99.200 -91.000 PHE 295 1.000 38.021 29.512 13.271 -99.200 -91.000 HIS 299 0.900 31.191 32.998 7.615 -99.200 -91.000 HIS 305 0.900 35.318 26.970 -2.614 -99.200 -91.000 PHE 315 1.000 26.391 20.508 8.264 -99.200 -91.000 TRP 316 1.040 28.071 19.035 4.909 -99.200 -91.000 TRP6 316 1.020 25.894 18.348 4.286 -99.200 -91.000 TYR 321 0.840 31.918 19.740 13.497 -99.200 -91.000 PHE 327 1.000 43.154 17.655 21.137 -99.200 -91.000 HIS 331 0.900 45.325 22.045 24.206 -99.200 -91.000 TYR 333 0.840 46.230 28.064 20.970 -99.200 -91.000 PHE 335 1.000 35.976 32.971 24.273 -99.200 -91.000 TYR 342 0.840 22.555 27.730 5.680 -99.200 -91.000 TRP 344 1.040 25.468 23.521 1.007 -99.200 -91.000 TRP6 344 1.020 26.754 23.507 2.996 -99.200 -91.000 PHE 348 1.000 31.658 18.493 -2.393 -99.200 -91.000 TRP 357 1.040 24.719 28.879 -5.333 -99.200 -91.000 TRP6 357 1.020 22.412 29.236 -4.960 -99.200 -91.000 TRP 382 1.040 17.018 26.833 10.942 -99.200 -91.000 TRP6 382 1.020 18.416 28.559 10.119 -99.200 -91.000 HIS 386 0.900 23.068 25.659 18.915 -99.200 -91.000 TRP 388 1.040 24.604 17.764 16.550 -99.200 -91.000 TRP6 388 1.020 26.373 17.202 15.084 -99.200 -91.000 TRP 396 1.040 28.218 22.074 32.715 -99.200 -91.000 TRP6 396 1.020 26.546 23.722 32.997 -99.200 -91.000 PHE 397 1.000 36.248 18.447 29.874 -99.200 -91.000 PHE 406 1.000 48.141 19.043 27.551 -99.200 -91.000 TRP 409 1.040 49.997 13.293 25.567 -99.200 -91.000 TRP6 409 1.020 48.376 14.115 24.054 -99.200 -91.000 TRP 410 1.040 48.425 6.508 27.544 -99.200 -91.000 TRP6 410 1.020 46.773 5.862 25.977 -99.200 -91.000 PHE 419 1.000 43.473 17.101 26.544 -99.200 -91.000 PHE 426 1.000 42.228 11.401 31.675 -99.200 -91.000 PHE 429 1.000 39.596 13.264 22.310 -99.200 -91.000 TRP 434 1.040 44.801 -0.373 17.728 -99.200 -91.000 TRP6 434 1.020 46.054 0.624 15.984 -99.200 -91.000 TYR 449 0.840 34.750 11.650 38.474 -99.200 -91.000 TYR 468 0.840 35.697 2.554 41.125 -99.200 -91.000 PHE 477 1.000 39.116 6.671 30.924 -99.200 -91.000 PHE 487 1.000 34.336 12.646 21.899 -99.200 -91.000 HIS 491 0.900 31.861 17.862 33.684 -99.200 -91.000