============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TRP 16 1.040 27.526 57.793 15.044 -99.200 -91.000 TRP6 16 1.020 25.539 56.856 15.941 -99.200 -91.000 PHE 22 1.000 33.239 45.817 16.276 -99.200 -91.000 TYR 29 0.840 22.059 40.447 10.192 -99.200 -91.000 PHE 40 1.000 26.429 51.373 20.779 -99.200 -91.000 PHE 42 1.000 28.610 47.546 17.336 -99.200 -91.000 HIS 43 0.900 21.111 43.201 15.824 -99.200 -91.000 HIS 49 0.900 33.596 43.018 25.485 -99.200 -91.000 HIS 53 0.900 40.055 50.530 28.077 -99.200 -91.000 TYR 74 0.840 7.275 69.370 25.671 -99.200 -91.000 HIS 79 0.900 19.533 65.671 28.832 -99.200 -91.000 TYR 83 0.840 24.066 62.368 30.836 -99.200 -91.000 TRP 85 1.040 20.699 63.814 40.574 -99.200 -91.000 TRP6 85 1.020 21.464 62.745 42.541 -99.200 -91.000 HIS 92 0.900 24.801 53.692 44.955 -99.200 -91.000 TYR 97 0.840 22.261 36.443 39.958 -99.200 -91.000 PHE 102 1.000 15.515 47.138 40.415 -99.200 -91.000 HIS 117 0.900 2.942 53.622 35.055 -99.200 -91.000 PHE 123 1.000 15.050 56.974 41.922 -99.200 -91.000 PHE 135 1.000 15.185 62.404 41.103 -99.200 -91.000 HIS 147 0.900 1.213 34.602 23.563 -99.200 -91.000 TYR 153 0.840 0.490 39.899 37.775 -99.200 -91.000 PHE 160 1.000 7.192 51.717 46.901 -99.200 -91.000 TYR 162 0.840 9.770 65.366 46.996 -99.200 -91.000 HIS 167 0.900 17.189 61.798 52.486 -99.200 -91.000 TRP 182 1.040 11.650 41.240 51.608 -99.200 -91.000 TRP6 182 1.020 10.040 42.900 52.130 -99.200 -91.000 TYR 195 0.840 5.147 38.210 38.176 -99.200 -91.000 PHE 205 1.000 9.655 46.343 47.497 -99.200 -91.000 PHE 217 1.000 9.780 56.492 49.941 -99.200 -91.000 TYR 223 0.840 3.308 61.816 38.798 -99.200 -91.000 PHE 225 1.000 4.358 61.110 33.341 -99.200 -91.000 TRP 234 1.040 16.161 71.993 12.537 -99.200 -91.000 TRP6 234 1.020 18.320 71.733 13.477 -99.200 -91.000 TRP 242 1.040 18.229 76.598 17.160 -99.200 -91.000 TRP6 242 1.020 15.920 76.770 16.654 -99.200 -91.000 HIS 243 0.900 18.872 70.161 22.096 -99.200 -91.000 PHE 247 1.000 10.154 57.445 11.829 -99.200 -91.000 TYR 256 0.840 18.113 50.550 4.613 -99.200 -91.000 HIS 272 0.900 26.408 67.877 17.010 -99.200 -91.000 PHE 276 1.000 25.511 62.263 16.529 -99.200 -91.000 PHE 323 1.000 11.153 35.019 13.453 -99.200 -91.000 PHE 336 1.000 2.927 42.987 10.756 -99.200 -91.000 PHE 340 1.000 -0.276 46.687 11.467 -99.200 -91.000 HIS 351 0.900 -12.603 54.742 8.530 -99.200 -91.000 HIS 357 0.900 -0.671 60.741 18.268 -99.200 -91.000 TYR 387 0.840 1.677 39.740 14.390 -99.200 -91.000 HIS 390 0.900 -3.206 42.024 24.408 -99.200 -91.000 TYR 404 0.840 -11.871 43.816 19.737 -99.200 -91.000 TRP 424 1.040 -10.842 57.823 17.931 -99.200 -91.000 TRP6 424 1.020 -8.886 58.314 16.677 -99.200 -91.000 PHE 434 1.000 -8.798 52.839 18.206 -99.200 -91.000 PHE 437 1.000 -15.051 55.554 20.176 -99.200 -91.000 TRP 455 1.040 -3.844 36.838 32.218 -99.200 -91.000 TRP6 455 1.020