============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TYR 3 0.840 8.535 -63.016 12.057 -99.200 -91.000 PHE 19 1.000 5.614 -60.410 20.811 -99.200 -91.000 PHE 33 1.000 -14.775 -56.186 20.962 -99.200 -91.000 TYR 36 0.840 -24.007 -54.570 20.636 -99.200 -91.000 PHE 37 1.000 -21.702 -49.563 27.255 -99.200 -91.000 TRP 42 1.040 -28.607 -55.117 32.129 -99.200 -91.000 TRP6 42 1.020 -29.861 -56.723 30.950 -99.200 -91.000 HIS 45 0.900 -17.624 -57.054 24.671 -99.200 -91.000 TRP 51 1.040 -14.781 -66.215 13.931 -99.200 -91.000 TRP6 51 1.020 -12.662 -67.082 14.465 -99.200 -91.000 TRP 86 1.040 -20.325 -72.529 20.407 -99.200 -91.000 TRP6 86 1.020 -18.824 -71.946 22.134 -99.200 -91.000 HIS 89 0.900 -25.757 -80.164 16.322 -99.200 -91.000 TYR 95 0.840 -28.476 -62.324 25.452 -99.200 -91.000 HIS 96 0.900 -25.692 -58.831 21.411 -99.200 -91.000 TRP 100 1.040 -14.518 -58.009 31.605 -99.200 -91.000 TRP6 100 1.020 -13.932 -56.258 33.074 -99.200 -91.000 TYR 117 0.840 -26.576 -73.033 48.086 -99.200 -91.000 PHE 121 1.000 -21.280 -70.802 44.014 -99.200 -91.000 TYR 132 0.840 -14.526 -59.800 37.737 -99.200 -91.000 PHE 133 1.000 -15.772 -63.622 39.999 -99.200 -91.000 TRP 140 1.040 -29.380 -62.892 32.663 -99.200 -91.000 TRP6 140 1.020 -29.807 -62.472 30.383 -99.200 -91.000 PHE 159 1.000 -18.730 -71.371 30.015 -99.200 -91.000 TRP 165 1.040 -16.502 -67.033 20.114 -99.200 -91.000 TRP6 165 1.020 -18.175 -68.336 19.089 -99.200 -91.000 TRP 168 1.040 -16.001 -75.481 19.081 -99.200 -91.000 TRP6 168 1.020 -17.750 -74.698 17.703 -99.200 -91.000 HIS 176 0.900 -16.431 -76.757 24.384 -99.200 -91.000 TYR 180 0.840 -4.910 -76.815 34.797 -99.200 -91.000 PHE 188 1.000 -10.776 -75.753 37.105 -99.200 -91.000 HIS 191 0.900 -8.695 -74.521 46.907 -99.200 -91.000 TRP 195 1.040 -15.177 -78.530 33.852 -99.200 -91.000 TRP6 195 1.020 -15.101 -76.186 33.617 -99.200 -91.000 TYR 219 0.840 -4.221 -75.326 24.704 -99.200 -91.000 TYR 225 0.840 -12.575 -73.654 7.117 -99.200 -91.000 HIS 226 0.900 -12.468 -70.142 10.098 -99.200 -91.000 PHE 227 1.000 -2.594 -68.445 10.515 -99.200 -91.000 TYR 228 0.840 -4.546 -65.615 6.667 -99.200 -91.000 PHE 246 1.000 4.859 -67.593 31.282 -99.200 -91.000 PHE 251 1.000 8.603 -66.435 34.335 -99.200 -91.000 TYR 260 0.840 -2.165 -48.699 36.162 -99.200 -91.000 PHE 265 1.000 -8.910 -56.613 35.643 -99.200 -91.000 TYR 285 0.840 2.557 -69.372 35.508 -99.200 -91.000 TYR 293 0.840 -3.487 -72.963 43.084 -99.200 -91.000 PHE 300 1.000 -16.167 -55.040 38.983 -99.200 -91.000 TRP 308 1.040 -18.328 -41.920 30.565 -99.200 -91.000 TRP6 308 1.020 -18.254 -40.323 32.296 -99.200 -91.000 TYR 324 0.840 -8.039 -30.843 27.984 -99.200 -91.000 TYR 335 0.840 -10.781 -36.740 46.292 -99.200 -91.000 PHE 340 1.000 -17.951 -44.879 34.451 -99.200 -91.000 TYR 347 0.840 -13.902 -49.570 48.449 -99.200 -91.000 TRP 348 1.040 -14.696 -57.786 45.839 -99.200 -91.000 TRP6 348 1.020 -14.890 -58.405 43.575 -99.200 -91.000 PHE 357 1.000 -19.054 -38.327 45.733 -99.200 -91.000 HIS 367 0.900 -9.532 -27.193 38.336 -99.200 -91.000 PHE 368 1.000 -15.829 -34.258 34.946 -99.200 -91.000 TYR 378 0.840 -6.914 -40.440 44.799 -99.200 -91.000 PHE 407 1.000 -1.661 -36.298 36.557 -99.200 -91.000 PHE 410 1.000 -2.401 -38.714 42.204 -99.200 -91.000 PHE 434 1.000 8.967 -65.642 25.700 -99.200 -91.000 PHE 442 1.000 9.877 -68.653 17.528 -99.200 -91.000 TRP 443 1.040 11.588 -67.539 22.319 -99.200 -91.000 TRP6 443 1.020 9.402 -66.807 21.832 -99.200 -91.000 TRP 453 1.040 10.436 -56.364 32.147 -99.200 -91.000 TRP6 453 1.020 11.475 -54.769 33.552 -99.200 -91.000 PHE 459 1.000 7.023 -42.570 35.440 -99.200 -91.000 TYR 471 0.840 -6.194 -44.316 50.413 -99.200 -91.000 TRP 474 1.040 -10.093 -43.597 46.725 -99.200 -91.000 TRP6 474 1.020 -10.965 -43.299 44.559 -99.200 -91.000 PHE 484 1.000 -27.698 -42.423 43.289 -99.200 -91.000