============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 1 0.900 -53.005 11.765 -16.611 -99.200 -91.000 TYR 37 0.840 -45.214 10.913 -3.925 -99.200 -91.000 HIS 48 0.900 -37.671 20.912 -17.888 -99.200 -91.000 HIS 51 0.900 -32.890 26.596 -19.076 -99.200 -91.000 TYR 65 0.840 -37.487 28.340 -2.718 -99.200 -91.000 TYR 71 0.840 -28.846 16.826 0.581 -99.200 -91.000 PHE 87 1.000 -32.691 10.131 -10.089 -99.200 -91.000 PHE 91 1.000 -25.429 17.773 -11.043 -99.200 -91.000 PHE 108 1.000 -21.370 35.800 3.371 -99.200 -91.000 PHE 110 1.000 -27.307 28.640 6.029 -99.200 -91.000 HIS 111 0.900 -31.446 32.132 0.329 -99.200 -91.000 TRP 114 1.040 -26.086 23.781 5.040 -99.200 -91.000 TRP6 114 1.020 -28.201 23.541 6.057 -99.200 -91.000 PHE 180 1.000 1.029 25.737 -2.930 -99.200 -91.000 PHE 184 1.000 -0.528 18.987 6.527 -99.200 -91.000 PHE 223 1.000 3.425 21.663 4.200 -99.200 -91.000 PHE 224 1.000 1.499 17.063 10.808 -99.200 -91.000 TYR 229 0.840 2.224 22.655 10.146 -99.200 -91.000 TRP 236 1.040 -4.066 17.438 19.169 -99.200 -91.000 TRP6 236 1.020 -3.558 16.309 17.155 -99.200 -91.000 PHE 237 1.000 -1.769 12.190 21.682 -99.200 -91.000 TRP 246 1.040 -10.989 9.845 30.035 -99.200 -91.000 TRP6 246 1.020 -9.177 9.669 28.541 -99.200 -91.000 HIS 255 0.900 -9.513 4.560 20.469 -99.200 -91.000 PHE 282 1.000 14.465 11.958 23.338 -99.200 -91.000 TYR 324 0.840 11.829 8.887 27.573 -99.200 -91.000 PHE 325 1.000 8.815 1.592 26.656 -99.200 -91.000 PHE 353 1.000 -5.335 -12.289 21.765 -99.200 -91.000 TYR 361 0.840 3.821 -3.214 16.956 -99.200 -91.000 PHE 363 1.000 10.966 -7.859 25.207 -99.200 -91.000 PHE 366 1.000 14.428 -2.087 24.768 -99.200 -91.000 TYR 368 0.840 13.164 -3.585 13.109 -99.200 -91.000 PHE 404 1.000 10.761 -23.598 30.283 -99.200 -91.000 TRP 412 1.040 2.605 -17.833 19.159 -99.200 -91.000 TRP6 412 1.020 2.861 -15.522 18.665 -99.200 -91.000 HIS 420 0.900 10.367 -10.021 17.226 -99.200 -91.000 TRP 475 1.040 19.296 -20.355 19.707 -99.200 -91.000 TRP6 475 1.020 18.330 -21.134 21.703 -99.200 -91.000 HIS 485 0.900 26.524 -25.837 21.361 -99.200 -91.000 PHE 486 1.000 17.709 -29.314 16.719 -99.200 -91.000 HIS 488 0.900 26.954 -33.285 21.426 -99.200 -91.000 PHE 495 1.000 9.906 -34.327 17.905 -99.200 -91.000 TYR 524 0.840 21.375 -22.365 2.859 -99.200 -91.000 PHE 525 1.000 21.525 -20.852 7.423 -99.200 -91.000 TYR 533 0.840 22.215 -37.098 13.240 -99.200 -91.000 PHE 551 1.000 12.816 -31.321 4.023 -99.200 -91.000 PHE 557 1.000 1.767 -29.759 4.301 -99.200 -91.000 HIS 561 0.900 -2.157 -21.915 9.205 -99.200 -91.000 TYR 564 0.840 3.622 -17.203 5.163 -99.200 -91.000 PHE 575 1.000 -1.609 -12.702 16.304 -99.200 -91.000 TYR 580 0.840 -8.686 -15.982 14.048 -99.200 -91.000 PHE 583 1.000 2.051 -18.694 10.122 -99.200 -91.000 HIS 585 0.900 5.861 -8.414 9.220 -99.200 -91.000 PHE 587 1.000 8.710 -18.807 11.289 -99.200 -91.000 TYR 603 0.840 13.819 -31.070 -5.078 -99.200 -91.000