============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 3 0.840 33.270 -2.074 46.652 -99.200 -91.000 TYR 13 0.840 23.384 -5.259 20.530 -99.200 -91.000 TRP 38 1.040 10.902 -2.236 27.993 -99.200 -91.000 TRP6 38 1.020 8.836 -1.144 27.687 -99.200 -91.000 PHE 48 1.000 8.898 -5.101 23.931 -99.200 -91.000 TRP 60 1.040 13.371 8.377 27.791 -99.200 -91.000 TRP6 60 1.020 13.412 6.683 29.451 -99.200 -91.000 PHE 61 1.000 9.801 9.600 30.900 -99.200 -91.000 PHE 72 1.000 2.889 12.497 9.052 -99.200 -91.000 TRP 74 1.040 0.451 4.747 2.983 -99.200 -91.000 TRP6 74 1.020 2.561 5.461 2.217 -99.200 -91.000 TYR 85 0.840 5.156 3.870 30.460 -99.200 -91.000 TYR 94 0.840 21.887 15.127 20.341 -99.200 -91.000 TYR 100 0.840 14.330 8.285 15.367 -99.200 -91.000 TYR 123 0.840 34.886 1.210 6.145 -99.200 -91.000 PHE 124 1.000 37.914 -4.264 12.957 -99.200 -91.000 TYR 137 0.840 37.116 -9.630 10.244 -99.200 -91.000 TYR 140 0.840 38.421 -11.499 20.928 -99.200 -91.000 PHE 141 1.000 33.879 -8.858 13.635 -99.200 -91.000 HIS 152 0.900 23.145 -17.278 8.637 -99.200 -91.000 TRP 157 1.040 8.923 -19.407 4.714 -99.200 -91.000 TRP6 157 1.020 9.376 -17.279 5.603 -99.200 -91.000 PHE 158 1.000 13.777 -13.538 0.172 -99.200 -91.000 TRP 163 1.040 3.696 -13.070 5.673 -99.200 -91.000 TRP6 163 1.020 2.606 -11.278 6.736 -99.200 -91.000 TYR 164 0.840 11.079 -11.589 4.389 -99.200 -91.000 PHE 166 1.000 10.041 -6.348 2.446 -99.200 -91.000 PHE 183 1.000 18.662 -14.654 0.602 -99.200 -91.000 TYR 188 0.840 11.299 -12.227 14.386 -99.200 -91.000 PHE 190 1.000 15.512 -14.645 9.246 -99.200 -91.000 TYR 192 0.840 7.656 -16.950 16.983 -99.200 -91.000 TYR 212 0.840 6.570 2.256 18.033 -99.200 -91.000 HIS 216 0.900 4.822 -13.579 20.933 -99.200 -91.000 TYR 225 0.840 26.776 -11.519 24.386 -99.200 -91.000 HIS 241 0.900 17.989 2.307 40.430 -99.200 -91.000 TYR 254 0.840 36.830 5.563 38.348 -99.200 -91.000 TYR 277 0.840 38.048 -4.214 38.939 -99.200 -91.000 PHE 279 1.000 34.267 -3.168 33.016 -99.200 -91.000 TRP 311 1.040 27.661 10.676 16.993 -99.200 -91.000 TRP6 311 1.020 26.187 11.409 15.312 -99.200 -91.000 HIS 324 0.900 7.217 1.849 -13.642 -99.200 -91.000 TRP 326 1.040 4.452 -2.519 -14.571 -99.200 -91.000 TRP6 326 1.020 3.668 -0.490 -15.473 -99.200 -91.000 HIS 332 0.900 -1.062 -9.438 3.549 -99.200 -91.000 TRP 344 1.040 31.822 -0.443 2.243 -99.200 -91.000 TRP6 344 1.020 30.839 1.388 3.368 -99.200 -91.000 PHE 352 1.000 25.755 -4.491 3.111 -99.200 -91.000 TRP 365 1.040 1.472 -0.014 -6.478 -99.200 -91.000 TRP6 365 1.020 -0.590 0.607 -5.504 -99.200 -91.000 TYR 369 0.840 15.411 0.743 -1.930 -99.200 -91.000 PHE 381 1.000 27.637 13.355 21.154 -99.200 -91.000 TYR 383 0.840 28.292 20.061 30.813 -99.200 -91.000 TRP 394 1.040 25.282 15.852 11.520 -99.200 -91.000 TRP6 394 1.020 27.108 14.598 10.752 -99.200 -91.000 PHE 410 1.000 18.968 3.106 -3.165 -99.200 -91.000 TYR 421 0.840 15.626 8.902 -5.974 -99.200 -91.000 TYR 423 0.840 11.590 13.774 -5.540 -99.200 -91.000 PHE 426 1.000 11.990 9.970 3.911 -99.200 -91.000 PHE 433 1.000 18.327 10.446 -2.073 -99.200 -91.000 PHE 437 1.000 17.562 8.119 9.223 -99.200 -91.000 TYR 439 0.840 16.188 4.286 12.358 -99.200 -91.000 HIS 440 0.900 22.599 1.619 11.592 -99.200 -91.000 TYR 454 0.840 43.342 -4.439 23.920 -99.200 -91.000 TYR 460 0.840 40.378 10.123 35.259 -99.200 -91.000 TYR 464 0.840 38.345 -1.001 32.640 -99.200 -91.000 PHE 480 1.000 22.697 -6.728 16.185 -99.200 -91.000