============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 16 0.840 55.807 50.688 52.339 -99.200 -91.000 PHE 24 1.000 58.512 27.213 43.247 -99.200 -91.000 HIS 27 0.900 67.693 26.106 51.860 -99.200 -91.000 HIS 30 0.900 61.963 25.980 54.902 -99.200 -91.000 PHE 31 1.000 63.730 31.290 59.597 -99.200 -91.000 PHE 36 1.000 54.147 37.127 52.628 -99.200 -91.000 HIS 40 0.900 43.631 39.632 58.317 -99.200 -91.000 TRP 56 1.040 55.831 35.473 31.511 -99.200 -91.000 TRP6 56 1.020 56.003 37.598 30.446 -99.200 -91.000 TYR 61 0.840 46.538 41.015 41.402 -99.200 -91.000 TYR 63 0.840 48.491 46.352 30.668 -99.200 -91.000 TRP 74 1.040 60.085 35.579 43.197 -99.200 -91.000 TRP6 74 1.020 58.231 34.351 42.377 -99.200 -91.000 HIS 75 0.900 65.204 28.185 48.187 -99.200 -91.000 HIS 83 0.900 67.649 36.954 35.313 -99.200 -91.000 HIS 98 0.900 59.076 39.972 40.730 -99.200 -91.000 TRP 119 1.040 73.542 40.822 44.961 -99.200 -91.000 TRP6 119 1.020 74.060 43.073 44.445 -99.200 -91.000 PHE 122 1.000 67.453 39.316 39.210 -99.200 -91.000 HIS 143 0.900 59.616 54.744 51.826 -99.200 -91.000 PHE 146 1.000 55.355 47.920 47.400 -99.200 -91.000 HIS 152 0.900 53.640 58.812 36.268 -99.200 -91.000 TYR 158 0.840 66.103 40.495 43.102 -99.200 -91.000 PHE 163 1.000 68.355 31.096 55.099 -99.200 -91.000 HIS 188 0.900 46.607 71.265 36.963 -99.200 -91.000 PHE 245 1.000 36.614 57.986 20.858 -99.200 -91.000 HIS 249 0.900 32.264 58.479 18.947 -99.200 -91.000 PHE 258 1.000 54.595 44.406 13.878 -99.200 -91.000 TRP 261 1.040 41.666 47.596 14.949 -99.200 -91.000 TRP6 261 1.020 39.553 48.439 15.606 -99.200 -91.000 PHE 273 1.000 48.289 69.106 15.782 -99.200 -91.000 TRP 284 1.040 58.984 45.298 17.164 -99.200 -91.000 TRP6 284 1.020 58.812 42.980 17.569 -99.200 -91.000 TYR 290 0.840 63.025 53.412 16.732 -99.200 -91.000 PHE 297 1.000 55.321 64.252 17.329 -99.200 -91.000 HIS 299 0.900 55.495 62.559 22.642 -99.200 -91.000 PHE 310 1.000 63.837 57.747 15.532 -99.200 -91.000 TYR 311 0.840 58.950 59.018 15.161 -99.200 -91.000 PHE 312 1.000 64.840 65.917 17.170 -99.200 -91.000 PHE 324 1.000 47.711 69.512 26.688 -99.200 -91.000 PHE 338 1.000 35.300 74.856 19.462 -99.200 -91.000 TYR 343 0.840 30.346 62.609 16.492 -99.200 -91.000 PHE 349 1.000 31.331 61.501 11.033 -99.200 -91.000 PHE 355 1.000 41.290 57.104 5.561 -99.200 -91.000 TRP 359 1.040 39.632 47.446 10.636 -99.200 -91.000 TRP6 359 1.020 41.450 45.984 10.187 -99.200 -91.000 TRP 362 1.040 41.112 42.663 4.787 -99.200 -91.000 TRP6 362 1.020 42.022 41.974 6.860 -99.200 -91.000 PHE 377 1.000 41.108 39.317 11.517 -99.200 -91.000 HIS 400 0.900 49.306 33.685 18.694 -99.200 -91.000 PHE 405 1.000 47.788 43.408 19.639 -99.200 -91.000 PHE 429 1.000 47.127 28.735 31.082 -99.200 -91.000 PHE 445 1.000 35.688 35.654 26.533 -99.200 -91.000 TYR 454 0.840 54.490 21.995 22.927 -99.200 -91.000 TYR 455 0.840