============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. TYR 12 0.840 -7.126 18.551 16.302 -99.200 -91.000 TYR 17 0.840 6.619 11.947 27.452 -99.200 -91.000 TYR 18 0.840 12.555 19.621 31.152 -99.200 -91.000 TRP 21 1.040 17.685 12.758 30.368 -99.200 -91.000 TRP6 21 1.020 15.785 11.444 30.770 -99.200 -91.000 TYR 24 0.840 21.345 16.428 36.218 -99.200 -91.000 TYR 28 0.840 14.599 22.844 26.445 -99.200 -91.000 HIS 40 0.900 -2.954 18.419 28.357 -99.200 -91.000 TYR 43 0.840 10.047 16.427 35.798 -99.200 -91.000 PHE 45 1.000 10.372 8.653 31.788 -99.200 -91.000 TRP 50 1.040 9.964 -4.426 45.397 -99.200 -91.000 TRP6 50 1.020 7.720 -4.371 44.731 -99.200 -91.000 HIS 54 0.900 14.699 6.004 42.527 -99.200 -91.000 TRP 67 1.040 20.358 7.175 41.979 -99.200 -91.000 TRP6 67 1.020 19.219 6.454 40.035 -99.200 -91.000 TRP 90 1.040 20.696 18.928 42.794 -99.200 -91.000 TRP6 90 1.020 20.631 20.271 44.730 -99.200 -91.000 PHE 97 1.000 16.337 25.490 37.898 -99.200 -91.000 TRP 102 1.040 14.042 32.126 53.202 -99.200 -91.000 TRP6 102 1.020 13.055 30.912 54.975 -99.200 -91.000 TRP 132 1.040 14.712 1.176 26.960 -99.200 -91.000 TRP6 132 1.020 13.542 -0.479 25.778 -99.200 -91.000 TRP 134 1.040 14.308 4.620 36.442 -99.200 -91.000 TRP6 134 1.020 14.102 6.911 36.942 -99.200 -91.000 PHE 138 1.000 5.047 1.128 35.314 -99.200 -91.000 PHE 151 1.000 1.893 3.276 40.285 -99.200 -91.000 PHE 158 1.000 5.487 12.818 42.095 -99.200 -91.000 TYR 162 0.840 6.523 16.490 44.885 -99.200 -91.000 PHE 164 1.000 4.033 16.861 38.246 -99.200 -91.000 TRP 171 1.040 4.520 -2.380 32.368 -99.200 -91.000 TRP6 171 1.020 2.753 -3.416 33.525 -99.200 -91.000 TYR 173 0.840 6.949 -1.365 25.225 -99.200 -91.000 TYR 192 0.840 -0.760 -0.704 31.700 -99.200 -91.000 TYR 214 0.840 -6.027 15.742 41.323 -99.200 -91.000 TYR 226 0.840 1.149 -1.578 24.681 -99.200 -91.000 TRP 241 1.040 -4.007 11.854 26.333 -99.200 -91.000 TRP6 241 1.020 -4.482 13.658 27.763 -99.200 -91.000 TYR 247 0.840 7.897 8.117 19.967 -99.200 -91.000 PHE 249 1.000 6.441 2.350 14.410 -99.200 -91.000 TRP 253 1.040 16.711 -1.196 17.375 -99.200 -91.000 TRP6 253 1.020 16.089 1.017 17.958 -99.200 -91.000 HIS 259 0.900 12.600 5.900 6.298 -99.200 -91.000 TYR 265 0.840 3.780 -2.441 3.416 -99.200 -91.000 PHE 280 1.000 7.634 -3.082 14.726 -99.200 -91.000 HIS 289 0.900 -3.073 1.827 20.491 -99.200 -91.000 PHE 305 1.000 8.655 17.624 18.172 -99.200 -91.000 TYR 306 0.840 13.548 10.378 18.875 -99.200 -91.000 TRP 310 1.040 20.802 1.627 10.986 -99.200 -91.000 TRP6 310 1.020 18.803 2.876 11.062 -99.200 -91.000 TYR 321 0.840 13.305 0.997 2.979 -99.200 -91.000 TRP 333 1.040 22.307 16.026 23.681 -99.200 -91.000 TRP6 333 1.020 23.904 17.438 24.678 -99.200 -91.000 PHE 338 1.000 22.557 11.355 14.233 -99.200 -91.000 PHE 340 1.000 14.011 19.222 12.827 -99.200 -91.000 TYR 341 0.840 19.698 20.810 19.682 -99.200 -91.000 TYR 347 0.840 24.481 15.521 11.810 -99.200 -91.000 TYR 353 0.840 25.791 13.686 7.494 -99.200 -91.000 TYR 356 0.840 19.243 11.385 -1.291 -99.200 -91.000 TRP 357 1.040 9.017 13.160 0.509 -99.200 -91.000 TRP6 357 1.020 8.610 13.823 2.731 -99.200 -91.000 TYR 365 0.840 16.141 8.516 2.296 -99.200 -91.000 TYR 367 0.840 24.450 7.231 1.624 -99.200 -91.000 PHE 374 1.000 18.777 5.876 6.052 -99.200 -91.000 TYR 377 0.840 15.661 14.570 8.621 -99.200 -91.000 TYR 385 0.840 2.761 14.449 3.499 -99.200 -91.000 TYR 389 0.840 -3.057 8.398 10.599 -99.200 -91.000 PHE 400 1.000 6.451 18.232 21.762 -99.200 -91.000 TRP 401 1.040 11.897 11.333 23.991 -99.200 -91.000 TRP6 401 1.020 11.591 11.192 26.316 -99.200 -91.000