============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. PHE 2 1.000 47.735 19.062 -12.932 -99.200 -91.000 PHE 21 1.000 43.988 7.697 -6.852 -99.200 -91.000 TYR 33 0.840 43.657 27.179 -6.816 -99.200 -91.000 HIS 35 0.900 42.936 21.539 1.272 -99.200 -91.000 TYR 44 0.840 34.694 19.186 10.460 -99.200 -91.000 HIS 50 0.900 34.928 28.110 0.115 -99.200 -91.000 TYR 63 0.840 20.786 21.425 17.383 -99.200 -91.000 TRP 67 1.040 28.604 22.938 10.489 -99.200 -91.000 TRP6 67 1.020 28.983 25.190 9.876 -99.200 -91.000 TRP 107 1.040 30.372 -8.005 -15.712 -99.200 -91.000 TRP6 107 1.020 29.928 -8.271 -18.024 -99.200 -91.000 PHE 113 1.000 34.440 2.497 -15.413 -99.200 -91.000 PHE 117 1.000 37.931 7.188 -16.417 -99.200 -91.000 PHE 121 1.000 35.209 10.179 -13.359 -99.200 -91.000 TYR 131 0.840 38.557 20.280 -1.372 -99.200 -91.000 PHE 135 1.000 39.200 6.306 2.521 -99.200 -91.000 TYR 156 0.840 27.445 16.385 2.000 -99.200 -91.000 PHE 180 1.000 47.104 4.404 -2.951 -99.200 -91.000 HIS 185 0.900 32.321 12.356 -5.446 -99.200 -91.000 TRP 201 1.040 23.606 18.032 -3.922 -99.200 -91.000 TRP6 201 1.020 24.674 17.694 -1.836 -99.200 -91.000 HIS 212 0.900 31.427 -0.280 -6.588 -99.200 -91.000 PHE 222 1.000 30.809 12.437 -14.100 -99.200 -91.000 TYR 226 0.840 21.886 11.723 0.085 -99.200 -91.000 PHE 237 1.000 38.490 0.673 1.586 -99.200 -91.000 TRP 251 1.040 39.458 -10.288 5.315 -99.200 -91.000 TRP6 251 1.020 38.268 -8.240 5.259 -99.200 -91.000 HIS 255 0.900 23.829 -3.116 5.328 -99.200 -91.000 TYR 270 0.840 32.070 -6.888 22.675 -99.200 -91.000 PHE 275 1.000 18.431 -6.377 12.562 -99.200 -91.000 TRP 294 1.040 19.270 -8.051 30.939 -99.200 -91.000 TRP6 294 1.020 20.462 -9.647 29.657 -99.200 -91.000 TRP 305 1.040 35.602 -4.389 6.864 -99.200 -91.000 TRP6 305 1.020 37.475 -3.064 6.296 -99.200 -91.000 PHE 308 1.000 35.407 -17.873 12.489 -99.200 -91.000 PHE 323 1.000 27.480 5.679 15.758 -99.200 -91.000 PHE 324 1.000 25.216 9.129 5.301 -99.200 -91.000 PHE 348 1.000 21.587 16.989 12.459 -99.200 -91.000 TYR 360 0.840 9.746 19.068 14.261 -99.200 -91.000 TRP 361 1.040 14.008 13.428 12.903 -99.200 -91.000 TRP6 361 1.020 16.151 14.329 13.347 -99.200 -91.000 TRP 377 1.040 12.755 17.412 1.799 -99.200 -91.000 TRP6 377 1.020 13.943 16.855 -0.171 -99.200 -91.000 TRP 382 1.040 5.977 20.306 6.164 -99.200 -91.000 TRP6 382 1.020 5.657 19.372 8.313 -99.200 -91.000 HIS 392 0.900 14.566 11.900 0.426 -99.200 -91.000 PHE 397 1.000 21.767 10.001 13.018 -99.200 -91.000 TRP 411 1.040 34.907 3.355 19.870 -99.200 -91.000 TRP6 411 1.020 34.914 4.337 17.715 -99.200 -91.000 PHE 424 1.000 22.074 -13.892 8.917 -99.200 -91.000 TYR 436 0.840 13.588 -18.295 12.221 -99.200 -91.000 TRP 441 1.040 28.530 -21.829 9.434 -99.200 -91.000 TRP6 441 1.020 28.699 -19.782 10.608 -99.200 -91.000 HIS 443 0.900 17.723 -23.746 9.816 -99.200 -91.000 PHE 446 1.000 16.973 -22.008 3.723 -99.200 -91.000 HIS 461 0.900 15.020 -1.346 -5.468 -99.200 -91.000 HIS 468 0.900 13.731 -13.730 -2.182 -99.200 -91.000 PHE 471 1.000 24.290 -14.525 4.603 -99.200 -91.000 PHE 476 1.000 24.877 -2.080 0.556 -99.200 -91.000 PHE 477 1.000 25.276 -10.539 -1.797 -99.200 -91.000 TYR 479 0.840 32.395 -12.695 -3.164 -99.200 -91.000 PHE 481 1.000 23.306 -14.886 -2.294 -99.200 -91.000 TYR 484 0.840 27.906 -13.173 1.251 -99.200 -91.000 HIS 487 0.900 34.833 -16.320 2.342 -99.200 -91.000 TRP 488 1.040 28.843 -15.473 5.089 -99.200 -91.000 TRP6 488 1.020 28.173 -15.137 7.339 -99.200 -91.000 HIS 493 0.900 33.544 -28.319 5.964 -99.200 -91.000 PHE 503 1.000 20.270 -16.493 18.628 -99.200 -91.000 HIS 504 0.900 14.650 -13.975 10.110 -99.200 -91.000 TRP 507 1.040 13.692 -5.609 15.679 -99.200 -91.000 TRP6 507 1.020 14.098 -7.381 17.189 -99.200 -91.000 PHE 508 1.000 10.879 -3.671 11.688 -99.200 -91.000 PHE 516 1.000 5.266 -1.798 13.338 -99.200 -91.000 TRP 518 1.040 8.899 -7.009 20.089 -99.200 -91.000 TRP6 518 1.020 8.597 -8.190 22.115 -99.200 -91.000 PHE 521 1.000 11.382 1.859 18.098 -99.200 -91.000 TRP 530 1.040 15.014 -17.649 24.130 -99.200 -91.000 TRP6 530 1.020 15.447 -18.297 21.889 -99.200 -91.000 PHE 532 1.000 24.590 -12.750 28.009 -99.200 -91.000 TYR 548 0.840 16.690 -26.071 18.734 -99.200 -91.000 PHE 569 1.000 6.108 -15.196 21.003 -99.200 -91.000 PHE 575 1.000 4.423 -16.550 5.884 -99.200 -91.000 TRP 576 1.040 6.623 -20.355 8.137 -99.200 -91.000 TRP6 576 1.020 8.817 -19.556 7.775 -99.200 -91.000 TYR 586 0.840 16.313 -14.717 -4.321 -99.200 -91.000 TYR 597 0.840 24.830 -31.940 -2.368 -99.200 -91.000