============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. TYR 5 0.840 45.930 10.426 36.347 -99.200 -91.000 TYR 19 0.840 33.819 0.085 36.706 -99.200 -91.000 TYR 28 0.840 41.794 1.005 28.912 -99.200 -91.000 PHE 33 1.000 41.745 11.342 41.699 -99.200 -91.000 HIS 47 0.900 37.149 -7.949 56.800 -99.200 -91.000 TYR 54 0.840 40.229 -6.196 65.864 -99.200 -91.000 PHE 61 1.000 36.146 -6.127 62.283 -99.200 -91.000 TRP 89 1.040 21.758 28.953 77.029 -99.200 -91.000 TRP6 89 1.020 21.073 27.723 75.156 -99.200 -91.000 PHE 94 1.000 12.543 19.294 71.918 -99.200 -91.000 PHE 95 1.000 19.626 24.571 69.590 -99.200 -91.000 HIS 125 0.900 32.364 -2.061 57.589 -99.200 -91.000 TRP 126 1.040 33.455 -7.534 52.855 -99.200 -91.000 TRP6 126 1.020 32.414 -8.611 51.024 -99.200 -91.000 PHE 133 1.000 21.053 -10.163 43.747 -99.200 -91.000 TRP 153 1.040 22.672 -11.935 35.035 -99.200 -91.000 TRP6 153 1.020 23.631 -10.390 36.555 -99.200 -91.000 TYR 157 0.840 25.846 -13.587 39.867 -99.200 -91.000 TYR 163 0.840 38.043 -10.157 38.704 -99.200 -91.000 PHE 164 1.000 34.103 -9.409 46.475 -99.200 -91.000 PHE 171 1.000 33.765 -20.668 58.449 -99.200 -91.000 HIS 177 0.900 28.727 -25.155 58.146 -99.200 -91.000 TYR 188 0.840 12.974 -26.033 57.289 -99.200 -91.000 PHE 194 1.000 18.201 -25.247 55.575 -99.200 -91.000 PHE 208 1.000 44.470 -15.066 60.135 -99.200 -91.000 TRP 211 1.040 37.133 -13.246 57.837 -99.200 -91.000 TRP6 211 1.020 35.296 -14.629 57.316 -99.200 -91.000 PHE 218 1.000 44.648 -2.601 41.290 -99.200 -91.000 PHE 233 1.000 45.495 2.124 41.323 -99.200 -91.000 PHE 236 1.000 46.803 10.567 42.777 -99.200 -91.000 HIS 257 0.900 35.489 21.275 38.491 -99.200 -91.000 HIS 259 0.900 38.531 20.501 49.621 -99.200 -91.000 PHE 267 1.000 45.216 20.591 42.801 -99.200 -91.000 TYR 274 0.840 35.996 12.089 33.195 -99.200 -91.000 HIS 282 0.900 28.686 9.819 50.485 -99.200 -91.000 PHE 292 1.000 24.802 13.758 35.196 -99.200 -91.000 TYR 313 0.840 11.054 4.237 39.960 -99.200 -91.000 PHE 321 1.000 20.499 -10.391 66.030 -99.200 -91.000 TYR 349 0.840 35.549 -38.616 81.526 -99.200 -91.000 TYR 353 0.840 36.176 -42.175 67.462 -99.200 -91.000 HIS 362 0.900 27.529 -37.017 65.086 -99.200 -91.000 TRP 365 1.040 35.152 -35.065 59.671 -99.200 -91.000 TRP6 365 1.020 34.036 -33.264 60.739 -99.200 -91.000 TRP 366 1.040 30.844 -34.980 65.453 -99.200 -91.000 TRP6 366 1.020 29.233 -33.577 64.470 -99.200 -91.000 HIS 373 0.900 36.141 -29.735 74.747 -99.200 -91.000 HIS 377 0.900 40.712 -28.576 77.228 -99.200 -91.000 PHE 386 1.000 37.465 -25.208 76.049 -99.200 -91.000 PHE 397 1.000 14.201 -14.311 46.996 -99.200 -91.000 HIS 401 0.900 13.169 -21.085 50.805 -99.200 -91.000 TRP 403 1.040 12.613 -15.924 54.089 -99.200 -91.000 TRP6 403 1.020 10.276 -15.740 53.777 -99.200 -91.000 HIS 404 0.900 21.343 -14.580 52.014 -99.200 -91.000 HIS 408 0.900 25.922 -14.887 60.055 -99.200 -91.000 PHE 412 1.000 24.936 -9.399 69.467 -99.200 -91.000 TYR 414 0.840 27.250 -12.468 72.148 -99.200 -91.000 TRP 429 1.040 19.109 -18.413 64.363 -99.200 -91.000 TRP6 429 1.020 18.378 -20.224 63.049 -99.200 -91.000 PHE 431 1.000 15.614 -16.570 58.426 -99.200 -91.000 PHE 432 1.000 20.690 -10.527 55.498 -99.200 -91.000 TRP 444 1.040 14.435 14.431 49.410 -99.200 -91.000 TRP6 444 1.020 14.726 16.557 50.389 -99.200 -91.000 PHE 445 1.000 21.923 13.385 47.560 -99.200 -91.000 TYR 453 0.840 34.240 14.614 54.335 -99.200 -91.000 PHE 460 1.000 18.411 7.512 53.116 -99.200 -91.000 PHE 462 1.000 12.627 2.411 52.207 -99.200 -91.000 PHE 464 1.000 11.528 -1.539 55.102 -99.200 -91.000 PHE 490 1.000 12.769 -16.848 69.587 -99.200 -91.000 PHE 498 1.000 10.278 -7.102 60.862 -99.200 -91.000 HIS 511 0.900 24.289 4.345 40.968 -99.200 -91.000 PHE 515 1.000 17.378 -4.869 28.879 -99.200 -91.000 PHE 531 1.000 19.762 4.723 29.826 -99.200 -91.000 PHE 533 1.000 26.187 13.166 30.289 -99.200 -91.000 PHE 537 1.000 31.395 3.792 30.889 -99.200 -91.000 TYR 548 0.840 19.192 -5.849 46.161 -99.200 -91.000 TYR 566 0.840 30.269 0.754 25.986 -99.200 -91.000 PHE 571 1.000 35.647 5.214 26.285 -99.200 -91.000 PHE 576 1.000 54.327 2.534 30.946 -99.200 -91.000