============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. PHE 3 1.000 10.977 27.465 33.536 -99.200 -91.000 PHE 7 1.000 5.662 27.149 36.494 -99.200 -91.000 PHE 21 1.000 -4.090 32.227 40.040 -99.200 -91.000 TYR 25 0.840 -4.419 43.490 39.478 -99.200 -91.000 HIS 26 0.900 -5.517 43.591 45.160 -99.200 -91.000 TYR 34 0.840 8.313 51.871 47.957 -99.200 -91.000 TYR 46 0.840 20.780 61.362 43.731 -99.200 -91.000 HIS 50 0.900 24.164 59.709 40.877 -99.200 -91.000 TYR 54 0.840 22.416 45.814 43.236 -99.200 -91.000 TYR 59 0.840 27.511 38.374 35.466 -99.200 -91.000 TYR 60 0.840 26.343 45.926 32.815 -99.200 -91.000 PHE 67 1.000 14.565 35.926 34.964 -99.200 -91.000 PHE 95 1.000 0.838 28.678 38.552 -99.200 -91.000 TRP 106 1.040 11.861 37.836 42.221 -99.200 -91.000 TRP6 106 1.020 13.139 35.956 41.499 -99.200 -91.000 TYR 107 0.840 12.786 42.865 35.137 -99.200 -91.000 TYR 117 0.840 23.535 48.103 47.797 -99.200 -91.000 TYR 120 0.840 28.572 49.818 48.979 -99.200 -91.000 TRP 131 1.040 21.223 42.141 58.605 -99.200 -91.000 TRP6 131 1.020 21.701 42.566 60.879 -99.200 -91.000 PHE 134 1.000 24.931 42.730 44.088 -99.200 -91.000 PHE 143 1.000 30.863 30.259 49.934 -99.200 -91.000 TRP 150 1.040 25.091 18.120 42.189 -99.200 -91.000 TRP6 150 1.020 23.660 19.962 41.705 -99.200 -91.000 PHE 180 1.000 19.390 22.007 51.440 -99.200 -91.000 PHE 183 1.000 20.734 33.021 48.763 -99.200 -91.000 TYR 203 0.840 30.295 31.427 60.091 -99.200 -91.000 TYR 206 0.840 25.356 33.847 50.985 -99.200 -91.000 PHE 211 1.000 9.415 46.620 51.454 -99.200 -91.000 HIS 216 0.900 20.179 42.880 47.215 -99.200 -91.000 TYR 220 0.840 24.764 33.654 45.712 -99.200 -91.000 PHE 228 1.000 29.651 29.517 38.748 -99.200 -91.000 TYR 242 0.840 22.754 27.339 34.674 -99.200 -91.000 PHE 250 1.000 14.069 24.225 50.174 -99.200 -91.000 TYR 253 0.840 5.045 34.333 52.218 -99.200 -91.000 HIS 257 0.900 1.356 33.581 53.341 -99.200 -91.000 PHE 266 1.000 2.184 33.078 43.094 -99.200 -91.000 PHE 270 1.000 9.263 34.690 35.103 -99.200 -91.000 PHE 273 1.000 14.735 29.237 42.114 -99.200 -91.000 TRP 290 1.040 4.347 24.678 40.835 -99.200 -91.000 TRP6 290 1.020 6.678 24.991 40.487 -99.200 -91.000 PHE 291 1.000 1.719 31.011 48.195 -99.200 -91.000 PHE 292 1.000 3.754 22.614 48.891 -99.200 -91.000 TYR 297 0.840 8.053 26.144 61.986 -99.200 -91.000 PHE 323 1.000 32.156 16.912 58.974 -99.200 -91.000 PHE 327 1.000 28.529 24.438 60.943 -99.200 -91.000 TYR 338 0.840 38.306 23.433 76.853 -99.200 -91.000 PHE 349 1.000 53.496 14.886 63.430 -99.200 -91.000 TYR 390 0.840 46.054 -2.676 53.074 -99.200 -91.000 PHE 398 1.000 47.340 8.044 43.996 -99.200 -91.000 HIS 407 0.900 42.735 23.901 55.364 -99.200 -91.000 PHE 409 1.000 38.653 14.690 54.306 -99.200 -91.000 TYR 412 0.840 33.226 20.495 54.619 -99.200 -91.000 TRP 417 1.040 40.439 28.256 61.660 -99.200 -91.000 TRP6 417 1.020 42.680 28.724 62.206 -99.200 -91.000 HIS 418 0.900 44.609 22.185 59.142 -99.200 -91.000 TRP 426 1.040 47.231 28.364 64.536 -99.200 -91.000 TRP6 426 1.020 47.387 30.598 63.776 -99.200 -91.000 PHE 438 1.000 36.808 17.841 69.274 -99.200 -91.000 PHE 440 1.000 42.679 16.858 71.797 -99.200 -91.000 TYR 443 0.840 41.120 17.521 66.194 -99.200 -91.000 PHE 455 1.000 41.106 11.225 48.902 -99.200 -91.000 PHE 467 1.000 51.781 10.495 67.592 -99.200 -91.000 TYR 476 0.840 55.327 8.835 65.947 -99.200 -91.000 TYR 484 0.840 56.126 17.244 56.412 -99.200 -91.000 PHE 502 1.000 50.189 16.748 29.400 -99.200 -91.000 TYR 503 0.840 45.615 11.591 35.111 -99.200 -91.000 PHE 511 1.000 25.838 24.218 39.319 -99.200 -91.000 HIS 515 0.900 36.324 24.756 31.985 -99.200 -91.000 TRP 532 1.040 49.700 14.521 35.906 -99.200 -91.000 TRP6 532 1.020 50.620 12.568 36.928 -99.200 -91.000 TYR 539 0.840 41.741 6.484 34.892 -99.200 -91.000 HIS 543 0.900 40.144 2.910 35.977 -99.200 -91.000 TRP 563 1.040 51.564 16.887 23.611 -99.200 -91.000 TRP6 563 1.020 51.998 18.814 24.957 -99.200 -91.000 TYR 569 0.840 39.261 14.448 27.324 -99.200 -91.000 TYR 571 0.840 35.203 18.147 17.537 -99.200 -91.000 TYR 584 0.840 53.392 23.759 28.016 -99.200 -91.000 PHE 597 1.000 37.340 32.707 36.489 -99.200 -91.000 HIS 617 0.900 43.270 43.898 44.251 -99.200 -91.000 PHE 627 1.000 37.896 37.252 40.295 -99.200 -91.000 PHE 643 1.000 41.705 40.124 27.917 -99.200 -91.000 TYR 650 0.840 50.081 27.979 34.406 -99.200 -91.000 PHE 656 1.000 52.381 32.780 34.759 -99.200 -91.000 TRP 668 1.040 48.777 46.526 38.964 -99.200 -91.000 TRP6 668 1.020 46.982 45.282 39.900 -99.200 -91.000 PHE 676 1.000 48.758 31.931 47.872 -99.200 -91.000 HIS 678 0.900 58.798 37.565 49.188 -99.200 -91.000 PHE 681 1.000 56.896 36.416 41.023 -99.200 -91.000 PHE 694 1.000 59.972 40.122 37.295 -99.200 -91.000 TYR 713 0.840 57.027 50.646 40.539 -99.200 -91.000 HIS 719 0.900 58.384 44.128 34.422 -99.200 -91.000