============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. PHE 3 1.000 29.679 19.059 -53.326 -99.200 -91.000 PHE 22 1.000 25.236 7.763 -47.909 -99.200 -91.000 TYR 34 0.840 25.336 27.262 -47.697 -99.200 -91.000 HIS 36 0.900 24.042 21.631 -39.805 -99.200 -91.000 TYR 45 0.840 15.192 19.400 -31.112 -99.200 -91.000 HIS 51 0.900 16.178 28.391 -41.358 -99.200 -91.000 TYR 64 0.840 0.804 21.745 -24.961 -99.200 -91.000 TRP 68 1.040 9.077 23.303 -31.376 -99.200 -91.000 TRP6 68 1.020 9.488 25.560 -31.951 -99.200 -91.000 TRP 108 1.040 11.823 -7.847 -57.180 -99.200 -91.000 TRP6 108 1.020 11.548 -8.120 -59.504 -99.200 -91.000 PHE 114 1.000 15.992 2.631 -56.792 -99.200 -91.000 PHE 118 1.000 19.706 7.329 -57.470 -99.200 -91.000 PHE 122 1.000 17.003 10.395 -54.725 -99.200 -91.000 TYR 132 0.840 19.779 20.465 -42.693 -99.200 -91.000 PHE 136 1.000 19.780 6.610 -38.706 -99.200 -91.000 TYR 157 0.840 8.375 16.844 -39.983 -99.200 -91.000 PHE 181 1.000 28.025 4.181 -43.721 -99.200 -91.000 HIS 186 0.900 13.577 12.638 -47.096 -99.200 -91.000 TRP 202 1.040 4.904 18.542 -46.133 -99.200 -91.000 TRP6 202 1.020 5.779 18.147 -43.972 -99.200 -91.000 HIS 213 0.900 12.340 -0.039 -48.159 -99.200 -91.000 PHE 223 1.000 12.699 12.705 -55.756 -99.200 -91.000 TYR 227 0.840 2.932 12.330 -42.298 -99.200 -91.000 PHE 238 1.000 19.035 0.899 -39.814 -99.200 -91.000 TRP 252 1.040 19.823 -9.868 -35.868 -99.200 -91.000 TRP6 252 1.020 18.618 -7.835 -36.047 -99.200 -91.000 HIS 256 0.900 4.024 -2.991 -36.623 -99.200 -91.000 TYR 271 0.840 11.790 -6.524 -19.070 -99.200 -91.000 PHE 276 1.000 -1.451 -6.279 -29.528 -99.200 -91.000 TRP 295 1.040 -1.179 -7.727 -10.995 -99.200 -91.000 TRP6 295 1.020 0.097 -9.316 -12.197 -99.200 -91.000 TRP 306 1.040 15.682 -4.067 -34.632 -99.200 -91.000 TRP6 306 1.020 17.603 -2.825 -35.231 -99.200 -91.000 PHE 309 1.000 15.650 -17.511 -29.013 -99.200 -91.000 PHE 324 1.000 7.494 5.921 -26.260 -99.200 -91.000 PHE 325 1.000 5.979 9.556 -36.729 -99.200 -91.000 PHE 349 1.000 1.913 17.426 -29.896 -99.200 -91.000 TYR 361 0.840 -10.201 19.206 -28.514 -99.200 -91.000 TRP 362 1.040 -5.946 13.777 -29.882 -99.200 -91.000 TRP6 362 1.020 -3.828 14.725 -29.400 -99.200 -91.000 TRP 378 1.040 -6.238 18.023 -41.093 -99.200 -91.000 TRP6 378 1.020 -5.015 17.421 -43.026 -99.200 -91.000 TRP 383 1.040 -13.394 20.795 -36.928 -99.200 -91.000 TRP6 383 1.020 -13.733 19.774 -34.823 -99.200 -91.000 HIS 393 0.900 -4.480 12.521 -42.458 -99.200 -91.000 PHE 398 1.000 1.945 10.516 -29.401 -99.200 -91.000 TRP 412 1.040 14.640 3.854 -21.743 -99.200 -91.000 TRP6 412 1.020 14.801 4.745 -23.930 -99.200 -91.000 PHE 425 1.000 2.436 -13.681 -32.993 -99.200 -91.000 TYR 437 0.840 -6.037 -18.253 -29.811 -99.200 -91.000 TRP 442 1.040 9.055 -21.560 -32.261 -99.200 -91.000 TRP6 442 1.020 9.103 -19.482 -31.136 -99.200 -91.000 HIS 444 0.900 -1.685 -23.608 -32.134 -99.200 -91.000 PHE 447 1.000 -2.346 -21.946 -38.194 -99.200 -91.000 HIS 461 0.900 -5.837 -13.657 -44.384 -99.200 -91.000 PHE 464 1.000 4.753 -14.306 -37.381 -99.200 -91.000 PHE 469 1.000 5.167 -1.861 -41.396 -99.200 -91.000 PHE 470 1.000 5.922 -10.267 -43.705 -99.200 -91.000 TYR 472 0.840 13.253 -12.388 -44.710 -99.200 -91.000 PHE 474 1.000 4.204 -14.683 -43.995 -99.200 -91.000 TYR 477 0.840 8.517 -12.961 -40.484 -99.200 -91.000 HIS 480 0.900 15.544 -15.997 -39.161 -99.200 -91.000 TRP 481 1.040 9.334 -15.240 -36.600 -99.200 -91.000 TRP6 481 1.020 8.641 -14.890 -34.362 -99.200 -91.000 HIS 486 0.900 14.250 -28.015 -35.307 -99.200 -91.000 PHE 496 1.000 0.467 -16.342 -23.311 -99.200 -91.000 HIS 497 0.900 -5.023 -13.938 -31.945 -99.200 -91.000 TRP 500 1.040 -6.445 -5.569 -26.390 -99.200 -91.000 TRP6 500 1.020 -5.967 -7.334 -24.887 -99.200 -91.000 PHE 501 1.000 -9.440 -3.776 -30.413 -99.200 -91.000 PHE 509 1.000 -15.088 -2.214 -28.845 -99.200 -91.000 TRP 511 1.040 -11.115 -7.222 -21.961 -99.200 -91.000 TRP6 511 1.020 -11.443 -8.382 -19.924 -99.200 -91.000 PHE 514 1.000 -9.308 1.765 -23.927 -99.200 -91.000 TRP 523 1.040 -4.879 -17.600 -17.854 -99.200 -91.000 TRP6 523 1.020 -4.467 -18.169 -20.119 -99.200 -91.000 PHE 525 1.000 4.401 -12.538 -13.646 -99.200 -91.000 TYR 541 0.840 -3.059 -26.014 -23.200 -99.200 -91.000 PHE 562 1.000 -12.143 -16.019 -22.311 -99.200 -91.000 PHE 568 1.000 -15.009 -16.722 -36.348 -99.200 -91.000 TRP 569 1.040 -12.826 -20.602 -34.133 -99.200 -91.000 TRP6 569 1.020 -10.652 -19.750 -34.493 -99.200 -91.000 TYR 579 0.840 -2.822 -14.340 -46.392 -99.200 -91.000 TYR 590 0.840 6.005 -31.776 -43.894 -99.200 -91.000