============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TYR 1 0.840 11.172 25.766 27.538 -99.200 -91.000 PHE 4 1.000 11.430 22.462 36.889 -99.200 -91.000 TYR 6 0.840 16.550 27.202 37.454 -99.200 -91.000 PHE 11 1.000 15.024 35.326 50.922 -99.200 -91.000 TYR 21 0.840 13.098 36.494 65.708 -99.200 -91.000 TYR 33 0.840 20.608 29.693 56.366 -99.200 -91.000 TYR 43 0.840 7.018 31.186 43.944 -99.200 -91.000 TYR 45 0.840 3.294 21.381 44.512 -99.200 -91.000 PHE 47 1.000 6.363 22.407 35.494 -99.200 -91.000 PHE 48 1.000 8.652 30.991 38.214 -99.200 -91.000 TRP 58 1.040 20.483 46.279 56.383 -99.200 -91.000 TRP6 58 1.020 18.547 47.297 55.446 -99.200 -91.000 TYR 72 0.840 10.189 56.705 53.460 -99.200 -91.000 PHE 77 1.000 14.514 45.843 50.448 -99.200 -91.000 TRP 80 1.040 20.316 49.722 50.529 -99.200 -91.000 TRP6 80 1.020 20.044 47.373 50.593 -99.200 -91.000 TYR 84 0.840 23.779 53.021 48.203 -99.200 -91.000 HIS 91 0.900 19.796 41.150 44.086 -99.200 -91.000 PHE 102 1.000 5.491 46.466 56.838 -99.200 -91.000 TYR 109 0.840 2.071 48.215 49.696 -99.200 -91.000 TYR 111 0.840 7.597 48.659 43.685 -99.200 -91.000 HIS 117 0.900 12.108 48.478 37.156 -99.200 -91.000 TYR 128 0.840 0.284 37.658 61.180 -99.200 -91.000 HIS 141 0.900 -0.356 37.252 48.767 -99.200 -91.000 HIS 145 0.900 0.408 40.595 44.919 -99.200 -91.000 HIS 150 0.900 -2.989 41.706 38.851 -99.200 -91.000 HIS 151 0.900 -4.395 40.292 46.710 -99.200 -91.000 TYR 155 0.840 -16.930 29.634 40.359 -99.200 -91.000 TYR 157 0.840 -9.489 22.815 43.175 -99.200 -91.000 TYR 161 0.840 -4.693 21.125 50.606 -99.200 -91.000 PHE 176 1.000 -0.557 22.098 48.097 -99.200 -91.000 PHE 177 1.000 2.410 30.598 44.429 -99.200 -91.000 TYR 182 0.840 1.326 26.682 35.471 -99.200 -91.000 TRP 186 1.040 4.761 29.385 34.000 -99.200 -91.000 TRP6 186 1.020 6.925 29.231 33.061 -99.200 -91.000 PHE 188 1.000 5.878 39.419 34.840 -99.200 -91.000 HIS 192 0.900 4.787 43.090 30.698 -99.200 -91.000 HIS 251 0.900 22.583 20.151 36.918 -99.200 -91.000 PHE 260 1.000 31.728 14.164 31.975 -99.200 -91.000 HIS 279 0.900 30.278 24.943 19.650 -99.200 -91.000 PHE 292 1.000 26.751 38.045 25.690 -99.200 -91.000 HIS 293 0.900 32.748 37.139 18.876 -99.200 -91.000 TYR 303 0.840 23.099 48.280 6.556 -99.200 -91.000 TYR 305 0.840 29.638 50.797 15.007 -99.200 -91.000 TYR 307 0.840 24.015 47.150 24.699 -99.200 -91.000 TYR 315 0.840 15.021 45.477 7.685 -99.200 -91.000 HIS 316 0.900 18.128 42.836 11.802 -99.200 -91.000 TYR 319 0.840 11.348 41.165 10.158 -99.200 -91.000 PHE 322 1.000 5.888 49.823 13.982 -99.200 -91.000 TYR 327 0.840 12.364 47.799 3.627 -99.200 -91.000 PHE 334 1.000 14.724 58.159 13.654 -99.200 -91.000 TYR 342 0.840 1.433 60.940 22.658 -99.200 -91.000 TYR 343 0.840 5.090 61.029 19.360 -99.200 -91.000 TYR 345 0.840 10.156 59.588 25.995 -99.200 -91.000 TYR 367 0.840 9.818 59.005 15.402 -99.200 -91.000 PHE 382 1.000 3.781 49.515 20.743 -99.200 -91.000 TYR 383 0.840 3.021 56.353 24.606 -99.200 -91.000 HIS 389 0.900 13.289 51.670 27.014 -99.200 -91.000 HIS 409 0.900 22.896 61.865 26.205 -99.200 -91.000 TYR 417 0.840 29.604 49.756 23.846 -99.200 -91.000