============================================================================= 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. TRP 3 1.040 2.910 -15.272 -2.377 -99.200 -91.000 TRP6 3 1.020 3.621 -13.076 -1.857 -99.200 -91.000 PHE 30 1.000 30.261 6.755 -1.921 -99.200 -91.000 TYR 43 0.840 10.294 -0.103 2.220 -99.200 -91.000 TRP 63 1.040 12.669 -17.535 -2.253 -99.200 -91.000 TRP6 63 1.020 10.693 -16.542 -1.412 -99.200 -91.000 TYR 65 0.840 10.580 -13.765 -6.158 -99.200 -91.000 PHE 69 1.000 20.027 -10.042 4.586 -99.200 -91.000 HIS 74 0.900 28.302 5.603 2.044 -99.200 -91.000 PHE 81 1.000 22.910 -2.373 -6.684 -99.200 -91.000 TYR 110 0.840 27.497 -5.525 27.039 -99.200 -91.000 TRP 119 1.040 29.568 1.615 12.629 -99.200 -91.000 TRP6 119 1.020 30.288 0.491 14.585 -99.200 -91.000 TRP 136 1.040 35.689 5.115 16.531 -99.200 -91.000 TRP6 136 1.020 33.337 5.161 16.785 -99.200 -91.000 TYR 139 0.840 30.271 8.540 5.365 -99.200 -91.000 TYR 141 0.840 26.047 10.682 9.204 -99.200 -91.000 PHE 158 1.000 48.172 2.072 16.200 -99.200 -91.000 HIS 160 0.900 42.060 0.281 20.692 -99.200 -91.000 HIS 176 0.900 19.124 -23.740 6.888 -99.200 -91.000 PHE 191 1.000 31.750 -13.590 17.278 -99.200 -91.000 PHE 201 1.000 29.114 -17.133 5.461 -99.200 -91.000 TRP 220 1.040 43.563 15.695 13.323 -99.200 -91.000 TRP6 220 1.020 41.414 16.482 12.705 -99.200 -91.000 TYR 225 0.840 57.648 11.797 7.676 -99.200 -91.000 PHE 228 1.000 56.610 4.777 0.953 -99.200 -91.000 PHE 231 1.000 53.961 8.130 4.865 -99.200 -91.000 PHE 245 1.000 49.925 -2.307 19.701 -99.200 -91.000 TYR 250 0.840 43.327 8.652 12.736 -99.200 -91.000 PHE 256 1.000 48.506 15.550 0.816 -99.200 -91.000 PHE 270 1.000 45.847 18.927 10.613 -99.200 -91.000 PHE 271 1.000 48.752 20.059 6.023 -99.200 -91.000 TYR 292 0.840 55.573 9.901 0.174 -99.200 -91.000 TYR 300 0.840 43.518 16.481 25.341 -99.200 -91.000 TYR 323 0.840 58.520 15.925 12.737 -99.200 -91.000 PHE 327 1.000 58.090 21.881 6.334 -99.200 -91.000 PHE 329 1.000 52.754 21.963 9.073 -99.200 -91.000 TYR 335 0.840 36.962 9.933 20.659 -99.200 -91.000 PHE 338 1.000 40.281 12.056 14.576 -99.200 -91.000 HIS 343 0.900 27.530 15.281 8.330 -99.200 -91.000 TRP 355 1.040 28.444 11.921 -0.828 -99.200 -91.000 TRP6 355 1.020 30.490 11.554 0.310 -99.200 -91.000 HIS 359 0.900 31.712 8.319 -4.987 -99.200 -91.000 TRP 361 1.040 36.209 5.845 -3.608 -99.200 -91.000 TRP6 361 1.020 35.215 5.903 -1.464 -99.200 -91.000 PHE 365 1.000 43.089 -4.792 4.164 -99.200 -91.000 PHE 374 1.000 50.449 0.389 -4.098 -99.200 -91.000 PHE 379 1.000 50.982 5.741 -3.207 -99.200 -91.000 TYR 395 0.840 45.158 3.318 7.784 -99.200 -91.000 TRP 402 1.040 43.695 -7.016 10.865 -99.200 -91.000 TRP6 402 1.020 41.902 -6.547 9.383 -99.200 -91.000 PHE 416 1.000 47.349 -6.497 7.060 -99.200 -91.000 TYR 417 0.840 52.632 0.435 5.143 -99.200 -91.000 PHE 423 1.000 42.439 6.838 -7.885 -99.200 -91.000 PHE 444 1.000 53.977 -1.806 -9.574 -99.200 -91.000 TYR 452 0.840 46.732 -7.423 -5.372 -99.200 -91.000 TYR 455 0.840 38.068 -3.330 3.848 -99.200 -91.000 HIS 459 0.900 38.086 -10.379 -5.752 -99.200 -91.000 TRP 465 1.040 34.567 -13.504 -5.124 -99.200 -91.000 TRP6 465 1.020 34.834 -12.017 -3.303 -99.200 -91.000 HIS 468 0.900 39.330 -11.254 -0.974 -99.200 -91.000 PHE 469 1.000 36.843 -15.158 0.926 -99.200 -91.000 TRP 474 1.040 36.663 -21.421 -2.333 -99.200 -91.000 TRP6 474 1.020 34.995 -19.758 -2.527 -99.200 -91.000 PHE 477 1.000 32.946 -16.708 2.279 -99.200 -91.000 TYR 484 0.840 25.976 -21.129 9.824 -99.200 -91.000 PHE 497 1.000 29.500 -19.383 -2.072 -99.200 -91.000