============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TRP 32 1.040 66.769 5.793 -21.911 -99.200 -91.000 TRP6 32 1.020 67.664 5.533 -19.713 -99.200 -91.000 PHE 33 1.000 58.143 6.044 -22.621 -99.200 -91.000 HIS 39 0.900 64.483 3.061 -12.251 -99.200 -91.000 PHE 40 1.000 59.076 12.049 -13.930 -99.200 -91.000 PHE 51 1.000 58.399 19.282 14.369 -99.200 -91.000 PHE 58 1.000 76.102 14.927 6.851 -99.200 -91.000 PHE 61 1.000 79.011 18.150 21.942 -99.200 -91.000 HIS 65 0.900 83.288 24.059 30.559 -99.200 -91.000 TYR 70 0.840 76.585 16.395 37.350 -99.200 -91.000 PHE 76 1.000 77.725 14.550 26.572 -99.200 -91.000 PHE 86 1.000 71.778 15.642 8.715 -99.200 -91.000 PHE 89 1.000 69.270 23.507 12.774 -99.200 -91.000 PHE 108 1.000 68.797 23.346 17.840 -99.200 -91.000 PHE 112 1.000 74.923 15.632 19.240 -99.200 -91.000 TYR 113 0.840 76.408 10.531 12.138 -99.200 -91.000 TRP 119 1.040 71.884 11.685 22.622 -99.200 -91.000 TRP6 119 1.020 73.074 13.660 23.208 -99.200 -91.000 PHE 129 1.000 54.882 20.148 20.881 -99.200 -91.000 TYR 130 0.840 51.672 24.100 20.379 -99.200 -91.000 PHE 137 1.000 52.759 15.332 17.752 -99.200 -91.000 HIS 142 0.900 43.915 14.423 12.852 -99.200 -91.000 TYR 157 0.840 37.207 22.747 12.110 -99.200 -91.000 TRP 159 1.040 43.496 30.280 17.939 -99.200 -91.000 TRP6 159 1.020 44.969 30.708 19.756 -99.200 -91.000 PHE 161 1.000 44.014 20.145 20.342 -99.200 -91.000 PHE 162 1.000 46.611 24.856 20.462 -99.200 -91.000 HIS 164 0.900 37.011 22.660 24.463 -99.200 -91.000 HIS 170 0.900 55.951 27.870 29.679 -99.200 -91.000 TYR 185 0.840 65.313 26.202 9.542 -99.200 -91.000 PHE 187 1.000 70.723 34.722 12.344 -99.200 -91.000 HIS 189 0.900 68.986 30.970 22.729 -99.200 -91.000 PHE 191 1.000 65.480 26.169 25.005 -99.200 -91.000 HIS 194 0.900 59.822 15.423 25.710 -99.200 -91.000 TYR 196 0.840 65.420 13.549 26.358 -99.200 -91.000 PHE 198 1.000 73.620 13.788 30.860 -99.200 -91.000 PHE 206 1.000 73.867 12.358 39.047 -99.200 -91.000 TRP 207 1.040 64.997 12.564 37.594 -99.200 -91.000 TRP6 207 1.020 64.383 10.751 36.178 -99.200 -91.000 PHE 210 1.000 70.185 16.264 27.054 -99.200 -91.000 HIS 211 0.900 68.308 24.656 29.317 -99.200 -91.000 PHE 212 1.000 71.869 20.953 22.293 -99.200 -91.000 PHE 242 1.000 74.024 24.884 -0.507 -99.200 -91.000 TYR 250 0.840 82.389 26.379 8.467 -99.200 -91.000 TRP 253 1.040 72.372 26.651 18.006 -99.200 -91.000 TRP6 253 1.020 72.743 26.456 15.669 -99.200 -91.000 TYR 270 0.840 59.798 22.359 40.177 -99.200 -91.000 PHE 273 1.000 60.004 13.072 36.327 -99.200 -91.000 TRP 279 1.040 63.245 20.732 35.879 -99.200 -91.000 TRP6 279 1.020 65.146 19.311 35.751 -99.200 -91.000 HIS 281 0.900 67.621 29.419 33.840 -99.200 -91.000 TYR 284 0.840 67.035 21.545 40.238 -99.200 -91.000 TYR 291 0.840 82.985 24.351 20.288 -99.200 -91.000 PHE 292 1.000 74.771 21.944 17.337 -99.200 -91.000 TYR 301 0.840 66.415 18.815 1.331 -99.200 -91.000 PHE 302 1.000 64.934 10.889 -1.764 -99.200 -91.000 PHE 310 1.000 67.549 14.013 12.616 -99.200 -91.000 PHE 321 1.000 64.435 6.095 26.402 -99.200 -91.000 PHE 332 1.000 53.775 2.853 18.246 -99.200 -91.000 TYR 334 0.840 59.978 11.234 16.963 -99.200 -91.000 HIS 338 0.900 62.336 7.500 11.970 -99.200 -91.000 TYR 340 0.840 53.325 5.194 5.476 -99.200 -91.000 HIS 346 0.900 64.823 3.155 9.641 -99.200 -91.000 HIS 347 0.900 69.885 -1.392 8.578 -99.200 -91.000 PHE 358 1.000 76.727 -1.355 11.745 -99.200 -91.000 HIS 359 0.900 77.140 -9.358 15.120 -99.200 -91.000 TYR 361 0.840 68.018 -10.901 15.933 -99.200 -91.000 HIS 362 0.900 66.921 -5.050 14.146 -99.200 -91.000 TYR 379 0.840 70.321 -20.169 16.549 -99.200 -91.000 PHE 387 1.000 73.232 -11.726 15.671 -99.200 -91.000 PHE 393 1.000 78.291 -0.789 27.304 -99.200 -91.000 HIS 406 0.900 43.440 4.870 30.319 -99.200 -91.000 TRP 407 1.040 47.681 6.726 37.477 -99.200 -91.000 TRP6 407 1.020 46.803 6.872 39.686 -99.200 -91.000 HIS 409 0.900 46.872 16.382 31.521 -99.200 -91.000 TYR 415 0.840 45.773 23.388 33.662 -99.200 -91.000 PHE 416 1.000 45.366 29.044 34.305 -99.200 -91.000 TYR 423 0.840 51.333 39.481 29.399 -99.200 -91.000 HIS 431 0.900 53.351 42.372 27.613 -99.200 -91.000 PHE 435 1.000 48.114 42.184 24.447 -99.200 -91.000 PHE 457 1.000 45.479 33.867 25.134 -99.200 -91.000 HIS 461 0.900 49.215 40.641 33.957 -99.200 -91.000 TYR 464 0.840 48.763 36.404 27.064 -99.200 -91.000