============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. PHE 26 1.000 63.963 4.321 53.698 -99.200 -91.000 TYR 33 0.840 65.112 13.762 39.815 -99.200 -91.000 PHE 59 1.000 56.893 0.571 59.419 -99.200 -91.000 PHE 78 1.000 59.955 7.592 61.581 -99.200 -91.000 TYR 79 0.840 55.317 13.662 64.264 -99.200 -91.000 HIS 88 0.900 47.823 -1.978 60.021 -99.200 -91.000 TYR 90 0.840 53.921 -4.428 63.443 -99.200 -91.000 TRP 98 1.040 42.574 -10.829 60.916 -99.200 -91.000 TRP6 98 1.020 43.982 -9.677 62.427 -99.200 -91.000 PHE 99 1.000 44.505 -10.631 50.403 -99.200 -91.000 HIS 102 0.900 40.235 -7.175 43.651 -99.200 -91.000 TRP 104 1.040 39.142 -3.259 48.036 -99.200 -91.000 TRP6 104 1.020 38.033 -3.705 45.996 -99.200 -91.000 TYR 134 0.840 45.231 -19.321 55.640 -99.200 -91.000 PHE 136 1.000 49.108 -11.634 50.119 -99.200 -91.000 TYR 148 0.840 50.527 -24.939 63.388 -99.200 -91.000 TYR 151 0.840 51.359 -15.154 68.968 -99.200 -91.000 HIS 164 0.900 61.055 0.029 68.310 -99.200 -91.000 TYR 168 0.840 49.824 4.615 64.249 -99.200 -91.000 PHE 169 1.000 47.016 11.293 61.191 -99.200 -91.000 HIS 176 0.900 43.613 -2.385 44.837 -99.200 -91.000 PHE 177 1.000 38.404 2.046 45.172 -99.200 -91.000 PHE 187 1.000 48.579 14.337 55.359 -99.200 -91.000 PHE 190 1.000 50.049 13.921 61.330 -99.200 -91.000 TYR 191 0.840 51.824 19.600 56.194 -99.200 -91.000 TRP 199 1.040 61.766 11.586 58.033 -99.200 -91.000 TRP6 199 1.020 63.578 12.526 56.832 -99.200 -91.000 HIS 201 0.900 58.651 5.539 56.289 -99.200 -91.000 TYR 202 0.840 53.485 10.802 53.881 -99.200 -91.000 HIS 203 0.900 53.023 1.839 57.002 -99.200 -91.000 TYR 205 0.840 51.223 -6.040 51.466 -99.200 -91.000 PHE 214 1.000 47.697 10.475 51.936 -99.200 -91.000 HIS 218 0.900 55.883 15.712 53.096 -99.200 -91.000 PHE 229 1.000 49.635 17.325 38.765 -99.200 -91.000 TYR 254 0.840 33.639 -2.270 38.115 -99.200 -91.000 TYR 259 0.840 46.459 2.287 37.972 -99.200 -91.000 TYR 263 0.840 47.331 12.541 36.087 -99.200 -91.000 PHE 265 1.000 43.377 13.595 46.317 -99.200 -91.000 HIS 268 0.900 39.968 17.719 40.876 -99.200 -91.000 PHE 269 1.000 46.563 18.018 48.743 -99.200 -91.000 TYR 270 0.840 50.231 22.198 41.446 -99.200 -91.000 TYR 272 0.840 43.206 23.040 49.900 -99.200 -91.000 TYR 283 0.840 40.623 18.448 48.662 -99.200 -91.000 TRP 286 1.040 39.656 24.911 46.517 -99.200 -91.000 TRP6 286 1.020 40.109 23.090 45.055 -99.200 -91.000 TRP 295 1.040 27.438 10.958 47.157 -99.200 -91.000 TRP6 295 1.020 27.086 9.100 48.585 -99.200 -91.000 TYR 299 0.840 24.721 9.209 57.378 -99.200 -91.000 TYR 302 0.840 14.621 12.152 54.180 -99.200 -91.000 TRP 304 1.040 8.615 18.031 60.659 -99.200 -91.000 TRP6 304 1.020 9.570 17.905 62.811 -99.200 -91.000 PHE 318 1.000 4.142 -0.249 79.675 -99.200 -91.000 PHE 325 1.000 10.430 -14.444 81.673 -99.200 -91.000 PHE 338 1.000 16.465 -17.149 74.539 -99.200 -91.000 TYR 351 0.840 10.867 -0.589 92.954 -99.200 -91.000 PHE 358 1.000 5.942 8.765 76.174 -99.200 -91.000 TYR 379 0.840 13.888 11.167 87.433 -99.200 -91.000 HIS 388 0.900 11.769 12.712 70.941 -99.200 -91.000 PHE 391 1.000 5.200 18.466 64.511 -99.200 -91.000 TRP 398 1.040 14.557 17.311 60.465 -99.200 -91.000 TRP6 398 1.020 12.919 17.859 58.841 -99.200 -91.000 TYR 399 0.840 14.070 8.311 58.795 -99.200 -91.000 TRP 404 1.040 22.609 6.951 62.282 -99.200 -91.000 TRP6 404 1.020 24.497 5.993 61.240 -99.200 -91.000 HIS 465 0.900 9.840 13.907 88.864 -99.200 -91.000 TYR 466 0.840 12.641 14.385 78.720 -99.200 -91.000 TYR 467 0.840 19.474 12.817 82.583 -99.200 -91.000 HIS 474 0.900 19.228 2.146 63.102 -99.200 -91.000 TRP 476 1.040 28.066 0.045 73.443 -99.200 -91.000 TRP6 476 1.020 26.668 -1.353 74.743 -99.200 -91.000 PHE 485 1.000 21.419 4.407 83.259 -99.200 -91.000 PHE 488 1.000 18.670 9.622 86.179 -99.200 -91.000 TRP 497 1.040 8.848 2.633 86.966 -99.200 -91.000 TRP6 497 1.020 8.121 0.542 87.822 -99.200 -91.000 HIS 499 0.900 8.400 3.614 79.946 -99.200 -91.000 PHE 500 1.000 16.371 3.149 81.195 -99.200 -91.000 HIS 501 0.900 10.897 7.497 74.966 -99.200 -91.000 TYR 512 0.840 21.464 3.923 77.777 -99.200 -91.000 TYR 516 0.840 18.464 0.811 86.934 -99.200 -91.000 TYR 534 0.840 13.972 -12.622 72.868 -99.200 -91.000 TYR 540 0.840 20.378 -12.634 73.700 -99.200 -91.000 TYR 543 0.840 20.135 -10.550 65.429 -99.200 -91.000 TRP 553 1.040 22.199 0.197 57.338 -99.200 -91.000 TRP6 553 1.020 22.560 1.148 59.466 -99.200 -91.000 TYR 557 0.840 27.338 0.751 62.620 -99.200 -91.000 TYR 558 0.840 21.638 -5.785 64.521 -99.200 -91.000 HIS 559 0.900 31.694 -8.398 65.962 -99.200 -91.000 HIS 563 0.900 34.316 -6.513 71.970 -99.200 -91.000 PHE 568 1.000 27.553 -1.285 81.729 -99.200 -91.000 TYR 569 0.840 28.084 -10.096 83.675 -99.200 -91.000 TYR 571 0.840 32.023 0.297 84.763 -99.200 -91.000 HIS 576 0.900 29.217 -5.300 92.688 -99.200 -91.000 PHE 580 1.000 28.466 0.464 89.332 -99.200 -91.000 TRP 584 1.040 31.485 2.611 79.360 -99.200 -91.000 TRP6 584 1.020 31.746 0.274 79.121 -99.200 -91.000 TRP 587 1.040 37.033 -1.411 83.651 -99.200 -91.000 TRP6 587 1.020 36.142 -2.667 81.857 -99.200 -91.000