============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 1 0.840 104.125 -8.930 81.845 -99.200 -91.000 PHE 2 1.000 97.619 -4.849 85.737 -99.200 -91.000 HIS 12 0.900 90.785 -21.245 80.548 -99.200 -91.000 TYR 18 0.840 72.747 -22.146 79.162 -99.200 -91.000 TRP 23 1.040 77.087 -23.102 77.697 -99.200 -91.000 TRP6 23 1.020 77.140 -20.745 77.526 -99.200 -91.000 TYR 38 0.840 95.033 0.676 73.113 -99.200 -91.000 PHE 44 1.000 85.757 -15.593 72.549 -99.200 -91.000 PHE 65 1.000 55.411 -18.211 83.776 -99.200 -91.000 TRP 70 1.040 63.205 -19.041 88.569 -99.200 -91.000 TRP6 70 1.020 64.656 -19.732 90.289 -99.200 -91.000 HIS 92 0.900 84.626 -16.073 88.987 -99.200 -91.000 TYR 112 0.840 89.538 -3.123 88.832 -99.200 -91.000 HIS 119 0.900 77.996 -8.385 95.586 -99.200 -91.000 PHE 122 1.000 72.832 -10.302 88.922 -99.200 -91.000 TYR 124 0.840 66.686 -2.997 95.722 -99.200 -91.000 PHE 125 1.000 65.997 -5.623 91.215 -99.200 -91.000 TRP 162 1.040 76.710 0.429 71.562 -99.200 -91.000 TRP6 162 1.020 77.863 2.337 72.372 -99.200 -91.000 TYR 164 0.840 79.104 1.680 82.619 -99.200 -91.000 TRP 171 1.040 70.795 -1.647 86.018 -99.200 -91.000 TRP6 171 1.020 70.410 0.528 85.186 -99.200 -91.000 PHE 199 1.000 72.483 -15.800 79.852 -99.200 -91.000 PHE 207 1.000 69.306 -19.515 88.187 -99.200 -91.000 HIS 229 0.900 57.028 -16.874 69.456 -99.200 -91.000 PHE 237 1.000 65.757 -1.387 72.254 -99.200 -91.000 HIS 246 0.900 60.809 -2.495 63.514 -99.200 -91.000 PHE 271 1.000 70.322 28.084 88.684 -99.200 -91.000 PHE 276 1.000 84.248 28.482 87.810 -99.200 -91.000 TYR 288 0.840 84.459 15.890 77.969 -99.200 -91.000 PHE 289 1.000 83.356 10.240 85.462 -99.200 -91.000 HIS 290 0.900 82.114 3.556 78.066 -99.200 -91.000 PHE 311 1.000 81.240 25.554 82.762 -99.200 -91.000 PHE 328 1.000 92.792 -4.371 79.703 -99.200 -91.000 HIS 342 0.900 78.473 5.867 69.087 -99.200 -91.000 TYR 349 0.840 74.454 13.644 65.485 -99.200 -91.000 PHE 377 1.000 92.058 5.758 72.042 -99.200 -91.000 PHE 378 1.000 85.511 12.902 67.638 -99.200 -91.000 PHE 398 1.000 74.958 6.506 74.163 -99.200 -91.000 PHE 407 1.000 71.072 29.216 83.715 -99.200 -91.000 TYR 422 0.840 66.344 11.993 73.372 -99.200 -91.000 PHE 429 1.000 76.817 20.170 89.803 -99.200 -91.000 TRP 449 1.040 72.108 12.402 89.567 -99.200 -91.000 TRP6 449 1.020 72.516 12.259 87.255 -99.200 -91.000 PHE 453 1.000 75.654 14.880 84.909 -99.200 -91.000 HIS 454 0.900 78.102 10.529 84.982 -99.200 -91.000 TYR 456 0.840 74.225 4.101 87.221 -99.200 -91.000 PHE 457 1.000 70.949 5.415 94.915 -99.200 -91.000 TRP 462 1.040 68.316 5.132 84.686 -99.200 -91.000 TRP6 462 1.020 69.623 6.986 85.299 -99.200 -91.000 TYR 465 0.840 59.259 12.798 84.332 -99.200 -91.000 TYR 482 0.840 61.360 -8.002 84.543 -99.200 -91.000 HIS 487 0.900 39.235 -8.688 92.906 -99.200 -91.000 TRP 499 1.040 18.026 -9.843 85.455 -99.200 -91.000 TRP6 499 1.020 18.330 -7.654 86.224 -99.200 -91.000 PHE 500 1.000 18.573 -13.247 82.855 -99.200 -91.000