============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 32 1.000 26.270 11.629 41.750 -99.200 -91.000 PHE 37 1.000 36.471 8.824 30.256 -99.200 -91.000 PHE 47 1.000 49.738 13.257 18.816 -99.200 -91.000 TRP 56 1.040 38.699 10.209 43.660 -99.200 -91.000 TRP6 56 1.020 37.960 9.202 41.642 -99.200 -91.000 PHE 65 1.000 27.935 19.778 32.383 -99.200 -91.000 TYR 70 0.840 43.655 23.602 23.030 -99.200 -91.000 TYR 72 0.840 38.062 25.769 13.389 -99.200 -91.000 TYR 77 0.840 26.836 32.643 9.151 -99.200 -91.000 PHE 80 1.000 22.917 32.101 13.557 -99.200 -91.000 TRP 86 1.040 25.462 23.339 16.871 -99.200 -91.000 TRP6 86 1.020 24.358 21.351 17.537 -99.200 -91.000 TYR 98 0.840 38.144 15.458 33.904 -99.200 -91.000 TRP 102 1.040 22.343 15.265 34.075 -99.200 -91.000 TRP6 102 1.020 23.881 15.098 32.295 -99.200 -91.000 TYR 105 0.840 17.469 14.476 45.535 -99.200 -91.000 TRP 117 1.040 25.042 12.900 23.442 -99.200 -91.000 TRP6 117 1.020 23.522 12.563 21.658 -99.200 -91.000 TYR 119 0.840 31.512 15.017 22.337 -99.200 -91.000 PHE 123 1.000 34.342 10.594 14.188 -99.200 -91.000 TYR 124 0.840 35.218 19.988 13.189 -99.200 -91.000 TYR 133 0.840 25.304 17.270 22.760 -99.200 -91.000 PHE 137 1.000 15.214 19.410 30.427 -99.200 -91.000 TYR 151 0.840 34.142 11.725 21.069 -99.200 -91.000 PHE 156 1.000 45.069 18.214 20.466 -99.200 -91.000 PHE 158 1.000 38.932 10.143 16.438 -99.200 -91.000 TRP 182 1.040 33.773 5.239 35.556 -99.200 -91.000 TRP6 182 1.020 31.574 5.988 36.038 -99.200 -91.000 PHE 190 1.000 27.094 7.140 39.888 -99.200 -91.000 PHE 200 1.000 21.003 9.061 23.797 -99.200 -91.000 HIS 211 0.900 32.424 2.407 20.750 -99.200 -91.000 PHE 221 1.000 27.189 -1.516 21.925 -99.200 -91.000 HIS 222 0.900 23.495 -4.753 27.570 -99.200 -91.000 TRP 235 1.040 30.135 11.491 6.922 -99.200 -91.000 TRP6 235 1.020 30.154 11.281 9.299 -99.200 -91.000 HIS 276 0.900 49.640 25.240 11.134 -99.200 -91.000 TRP 278 1.040 38.956 22.666 7.480 -99.200 -91.000 TRP6 278 1.020 37.531 24.484 8.032 -99.200 -91.000 HIS 279 0.900 45.736 25.387 7.170 -99.200 -91.000 PHE 287 1.000 28.072 15.407 6.460 -99.200 -91.000 PHE 289 1.000 33.350 16.281 9.089 -99.200 -91.000 PHE 291 1.000 44.655 15.037 11.399 -99.200 -91.000 PHE 299 1.000 37.250 0.953 18.023 -99.200 -91.000 PHE 313 1.000 26.104 -6.513 12.055 -99.200 -91.000 TYR 329 0.840 25.209 23.245 10.732 -99.200 -91.000 PHE 330 1.000 27.101 19.218 7.416 -99.200 -91.000 TYR 333 0.840 29.627 26.265 9.036 -99.200 -91.000 PHE 338 1.000 23.924 26.766 -1.671 -99.200 -91.000 PHE 351 1.000 23.155 21.039 -8.955 -99.200 -91.000 HIS 373 0.900 19.411 10.647 -9.287 -99.200 -91.000 TYR 374 0.840 20.777 14.522 -6.166 -99.200 -91.000 TRP 377 1.040 17.911 16.697 -16.615 -99.200 -91.000 TRP6 377 1.020 19.633 17.980 -17.591 -99.200 -91.000 HIS 379 0.900 10.356 23.957 -14.328 -99.200 -91.000 HIS 385 0.900 15.622 20.815 -8.758 -99.200 -91.000 HIS 397 0.900 28.777 11.373 -1.204 -99.200 -91.000 TYR 418 0.840 11.726 -1.084 16.105 -99.200 -91.000 TYR 420 0.840 15.054 9.041 13.661 -99.200 -91.000 PHE 422 1.000 12.848 15.981 14.708 -99.200 -91.000 HIS 424 0.900 8.243 20.856 15.145 -99.200 -91.000 TRP 431 1.040 20.967 27.195 11.750 -99.200 -91.000 TRP6 431 1.020 22.976 28.050 10.861 -99.200 -91.000 TRP 434 1.040 18.025 29.203 2.698 -99.200 -91.000 TRP6 434 1.020 19.610 27.479 2.397 -99.200 -91.000 HIS 439 0.900 24.008 16.669 10.732 -99.200 -91.000 TYR 441 0.840 19.860 23.256 14.684 -99.200 -91.000 PHE 445 1.000 11.914 19.741 19.042 -99.200 -91.000 PHE 447 1.000 20.301 14.417 25.014 -99.200 -91.000 TYR 457 0.840 12.191 24.325 22.346 -99.200 -91.000 PHE 464 1.000 8.053 15.993 17.594 -99.200 -91.000 TYR 471 0.840 7.541 7.400 19.434 -99.200 -91.000 TRP 472 1.040 15.996 8.499 20.922 -99.200 -91.000 TRP6 472 1.020 14.612 8.817 19.046 -99.200 -91.000 PHE 475 1.000 16.201 0.835 20.314 -99.200 -91.000 TRP 488 1.040 9.355 3.221 14.370 -99.200 -91.000 TRP6 488 1.020 10.376 4.965 15.600 -99.200 -91.000 TYR 491 0.840 14.732 -0.157 6.352 -99.200 -91.000 TYR 498 0.840 10.661 6.394 5.683 -99.200 -91.000 PHE 519 1.000 24.052 8.796 -8.724 -99.200 -91.000 TRP 520 1.040 23.678 9.637 -3.760 -99.200 -91.000 TRP6 520 1.020 25.528 11.027 -4.269 -99.200 -91.000 PHE 523 1.000 25.980 4.156 -12.539 -99.200 -91.000