============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 29 1.000 -6.818 8.609 -60.124 -99.200 -91.000 PHE 34 1.000 8.158 5.445 -57.085 -99.200 -91.000 PHE 44 1.000 22.166 -5.388 -54.482 -99.200 -91.000 TRP 53 1.040 1.445 5.311 -69.217 -99.200 -91.000 TRP6 53 1.020 2.473 6.196 -67.276 -99.200 -91.000 PHE 62 1.000 -3.535 -0.800 -52.506 -99.200 -91.000 TYR 67 0.840 11.578 -11.584 -52.644 -99.200 -91.000 TYR 69 0.840 11.956 -12.538 -41.923 -99.200 -91.000 TYR 74 0.840 3.904 -14.992 -31.914 -99.200 -91.000 PHE 77 1.000 -1.433 -12.445 -32.696 -99.200 -91.000 TRP 83 1.040 1.775 -4.922 -38.099 -99.200 -91.000 TRP6 83 1.020 1.190 -2.659 -38.391 -99.200 -91.000 TYR 95 0.840 4.656 -0.647 -60.120 -99.200 -91.000 TRP 99 1.040 -6.847 5.833 -51.511 -99.200 -91.000 TRP6 99 1.020 -4.679 5.070 -50.954 -99.200 -91.000 TYR 102 0.840 -16.441 10.345 -58.103 -99.200 -91.000 TRP 114 1.040 1.931 5.493 -44.751 -99.200 -91.000 TRP6 114 1.020 2.011 6.072 -42.456 -99.200 -91.000 TYR 116 0.840 6.437 0.864 -47.105 -99.200 -91.000 PHE 120 1.000 14.867 2.759 -42.644 -99.200 -91.000 TYR 121 0.840 12.140 -6.081 -40.707 -99.200 -91.000 TYR 130 0.840 0.751 1.337 -43.669 -99.200 -91.000 PHE 134 1.000 -11.616 4.417 -43.923 -99.200 -91.000 TYR 148 0.840 10.364 2.624 -47.961 -99.200 -91.000 PHE 153 1.000 15.963 -7.864 -52.571 -99.200 -91.000 PHE 155 1.000 16.923 1.514 -47.075 -99.200 -91.000 TRP 179 1.040 4.744 10.346 -60.551 -99.200 -91.000 TRP6 179 1.020 2.585 10.560 -59.637 -99.200 -91.000 PHE 187 1.000 -3.277 11.954 -59.871 -99.200 -91.000 PHE 197 1.000 0.459 10.548 -43.258 -99.200 -91.000 HIS 208 0.900 12.975 11.633 -48.064 -99.200 -91.000 PHE 218 1.000 10.152 17.433 -46.655 -99.200 -91.000 HIS 219 0.900 5.606 22.617 -49.529 -99.200 -91.000 TRP 232 1.040 15.733 2.637 -34.215 -99.200 -91.000 TRP6 232 1.020 14.500 3.186 -36.160 -99.200 -91.000 HIS 273 0.900 22.487 -17.186 -45.775 -99.200 -91.000 TRP 275 1.040 16.000 -10.909 -40.741 -99.200 -91.000 TRP6 275 1.020 15.594 -9.118 -39.244 -99.200 -91.000 HIS 276 0.900 21.283 -16.368 -41.005 -99.200 -91.000 PHE 284 1.000 13.007 -0.351 -32.181 -99.200 -91.000 PHE 286 1.000 15.018 -2.952 -37.062 -99.200 -91.000 PHE 288 1.000 22.069 -5.740 -45.584 -99.200 -91.000 PHE 296 1.000 18.719 10.737 -48.877 -99.200 -91.000 PHE 310 1.000 16.793 21.255 -38.606 -99.200 -91.000 TYR 326 0.840 5.003 -5.844 -32.901 -99.200 -91.000 PHE 327 1.000 10.153 -3.510 -31.717 -99.200 -91.000 TYR 330 0.840 8.378 -10.568 -33.491 -99.200 -91.000 PHE 335 1.000 9.806 -9.785 -21.596 -99.200 -91.000 PHE 348 1.000 15.471 -5.039 -15.922 -99.200 -91.000 HIS 370 0.900 17.140 5.929 -15.102 -99.200 -91.000 TYR 371 0.840 14.797 2.276 -17.955 -99.200 -91.000 TRP 374 1.040 17.027 0.492 -7.327 -99.200 -91.000 TRP6 374 1.020 18.216 -1.544 -7.207 -99.200 -91.000 HIS 376 0.900 7.142 -1.956 -5.073 -99.200 -91.000 HIS 382 0.900 6.529 -2.488 -9.946 -99.200 -91.000 HIS 394 0.900 19.227 2.300 -26.831 -99.200 -91.000 TYR 415 0.840 2.193 22.560 -33.167 -99.200 -91.000 TYR 417 0.840 1.988 11.793 -31.676 -99.200 -91.000 PHE 419 1.000 -2.927 6.584 -30.391 -99.200 -91.000 HIS 421 0.900 -8.404 3.860 -27.531 -99.200 -91.000 TRP 428 1.040 0.159 -7.464 -31.164 -99.200 -91.000 TRP6 428 1.020 1.915 -9.027 -31.349 -99.200 -91.000 TRP 431 1.040 2.406 -9.120 -21.905 -99.200 -91.000 TRP6 431 1.020 4.406 -8.225 -22.807 -99.200 -91.000 HIS 436 0.900 7.103 1.277 -33.437 -99.200 -91.000 TYR 438 0.840 -0.968 -2.707 -33.165 -99.200 -91.000 PHE 442 1.000 -7.527 3.852 -32.746 -99.200 -91.000 PHE 444 1.000 -2.887 6.167 -43.292 -99.200 -91.000 TYR 454 0.840 -11.118 0.146 -35.208 -99.200 -91.000 PHE 461 1.000 -8.006 8.557 -29.931 -99.200 -91.000 TYR 468 0.840 -5.977 16.673 -32.400 -99.200 -91.000 TRP 469 1.040 -1.211 12.762 -38.164 -99.200 -91.000 TRP6 469 1.020 -1.345 12.734 -35.807 -99.200 -91.000 PHE 472 1.000 2.276 19.428 -38.866 -99.200 -91.000 TRP 488 1.040 -0.316 19.390 -29.728 -99.200 -91.000 TRP6 488 1.020 -0.913 17.547 -31.091 -99.200 -91.000 TYR 491 0.840 9.464 19.349 -26.880 -99.200 -91.000 TYR 498 0.840 4.452 15.055 -23.029 -99.200 -91.000 PHE 519 1.000 20.757 5.828 -17.995 -99.200 -91.000 TRP 520 1.040 17.617 5.672 -22.155 -99.200 -91.000 TRP6 520 1.020 18.785 3.672 -22.589 -99.200 -91.000 PHE 523 1.000 26.288 8.625 -16.684 -99.200 -91.000