============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TYR 4 0.840 39.186 2.061 56.091 -99.200 -91.000 TRP 6 1.040 42.551 -2.749 58.169 -99.200 -91.000 TRP6 6 1.020 40.283 -2.686 57.472 -99.200 -91.000 HIS 33 0.900 37.335 -14.129 23.101 -99.200 -91.000 HIS 34 0.900 33.215 -19.334 28.483 -99.200 -91.000 TYR 38 0.840 37.723 -9.777 37.117 -99.200 -91.000 PHE 54 1.000 45.782 6.051 51.771 -99.200 -91.000 HIS 63 0.900 45.959 30.628 47.140 -99.200 -91.000 TYR 64 0.840 40.823 23.564 53.046 -99.200 -91.000 HIS 95 0.900 14.594 -6.320 45.734 -99.200 -91.000 PHE 101 1.000 19.147 -2.684 65.765 -99.200 -91.000 TYR 103 0.840 13.543 -1.902 60.781 -99.200 -91.000 HIS 118 0.900 15.730 0.348 64.825 -99.200 -91.000 TRP 123 1.040 14.625 12.417 64.628 -99.200 -91.000 TRP6 123 1.020 15.787 13.209 62.727 -99.200 -91.000 PHE 145 1.000 35.560 -4.178 37.742 -99.200 -91.000 PHE 159 1.000 26.020 -2.071 54.499 -99.200 -91.000 TYR 173 0.840 16.332 13.093 48.843 -99.200 -91.000 TYR 188 0.840 26.149 18.629 42.256 -99.200 -91.000 PHE 190 1.000 27.186 13.418 40.693 -99.200 -91.000 TYR 192 0.840 25.892 20.740 33.995 -99.200 -91.000 PHE 200 1.000 29.889 23.446 32.456 -99.200 -91.000 TRP 205 1.040 38.255 22.258 23.938 -99.200 -91.000 TRP6 205 1.020 39.887 21.472 25.450 -99.200 -91.000 PHE 214 1.000 44.151 19.687 35.345 -99.200 -91.000 TYR 216 0.840 44.782 15.423 41.187 -99.200 -91.000 PHE 221 1.000 37.861 12.667 47.125 -99.200 -91.000 TYR 237 0.840 26.828 18.626 54.572 -99.200 -91.000 TYR 258 0.840 27.195 11.504 57.802 -99.200 -91.000 TYR 273 0.840 36.972 4.009 65.213 -99.200 -91.000 TYR 293 0.840 33.909 24.255 43.766 -99.200 -91.000 PHE 336 1.000 44.906 20.721 40.471 -99.200 -91.000 TYR 343 0.840 44.980 22.574 49.590 -99.200 -91.000 TYR 355 0.840 47.963 21.336 25.508 -99.200 -91.000 HIS 371 0.900 29.444 14.434 10.830 -99.200 -91.000 TYR 379 0.840 31.091 18.872 19.441 -99.200 -91.000 TYR 380 0.840 28.851 10.240 20.452 -99.200 -91.000 TRP 394 1.040 27.352 -11.242 36.581 -99.200 -91.000 TRP6 394 1.020 29.161 -12.697 37.055 -99.200 -91.000 HIS 399 0.900 16.708 -11.180 39.144 -99.200 -91.000 TRP 405 1.040 20.447 -4.975 30.844 -99.200 -91.000 TRP6 405 1.020 18.570 -4.167 29.654 -99.200 -91.000 TYR 412 0.840 28.129 6.205 28.651 -99.200 -91.000 TRP 417 1.040 29.669 2.223 23.332 -99.200 -91.000 TRP6 417 1.020 28.629 1.946 25.433 -99.200 -91.000 HIS 425 0.900 22.318 -9.824 24.490 -99.200 -91.000 PHE 426 1.000 20.667 -6.730 27.881 -99.200 -91.000 PHE 427 1.000 13.934 -2.386 23.292 -99.200 -91.000 TYR 445 0.840 24.275 12.143 36.634 -99.200 -91.000 TYR 449 0.840 16.126 7.382 38.735 -99.200 -91.000 HIS 464 0.900 21.488 10.673 25.627 -99.200 -91.000 PHE 469 1.000 15.535 8.413 19.500 -99.200 -91.000 HIS 472 0.900 25.157 10.079 9.162 -99.200 -91.000 TYR 474 0.840 28.208 6.704 15.953 -99.200 -91.000 TRP 497 1.040 26.478 -7.153 17.846 -99.200 -91.000 TRP6 497 1.020 24.944 -8.033 19.395 -99.200 -91.000 HIS 499 0.900 24.113 -9.146 8.622 -99.200 -91.000 TYR 521 0.840 10.609 7.880 17.231 -99.200 -91.000 PHE 523 1.000 16.463 -1.908 17.754 -99.200 -91.000 TRP 525 1.040 20.637 1.302 15.090 -99.200 -91.000 TRP6 525 1.020 21.695 -0.720 14.475 -99.200 -91.000 TRP 547 1.040 14.640 10.612 35.954 -99.200 -91.000 TRP6 547 1.020 15.114 9.061 34.240 -99.200 -91.000 PHE 548 1.000 19.649 13.131 33.893 -99.200 -91.000 TYR 552 0.840 20.373 11.832 45.148 -99.200 -91.000 TYR 558 0.840 12.630 2.408 44.126 -99.200 -91.000 HIS 559 0.900 14.912 9.854 43.227 -99.200 -91.000