============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 5 1.000 27.328 36.265 19.238 -99.200 -91.000 TYR 6 0.840 34.628 40.083 15.291 -99.200 -91.000 TRP 15 1.040 38.432 31.090 18.389 -99.200 -91.000 TRP6 15 1.020 38.584 31.560 20.703 -99.200 -91.000 TYR 21 0.840 34.226 39.983 24.595 -99.200 -91.000 TYR 30 0.840 47.411 28.977 31.168 -99.200 -91.000 PHE 37 1.000 40.676 47.416 24.695 -99.200 -91.000 PHE 54 1.000 26.947 21.407 25.347 -99.200 -91.000 HIS 59 0.900 34.645 15.396 25.954 -99.200 -91.000 TYR 64 0.840 25.344 22.208 35.242 -99.200 -91.000 HIS 72 0.900 29.124 30.017 44.452 -99.200 -91.000 HIS 75 0.900 38.855 36.178 47.253 -99.200 -91.000 PHE 85 1.000 31.198 35.081 23.514 -99.200 -91.000 PHE 94 1.000 24.559 25.827 24.643 -99.200 -91.000 TYR 98 0.840 33.018 31.102 21.341 -99.200 -91.000 HIS 102 0.900 39.358 40.832 35.515 -99.200 -91.000 HIS 121 0.900 58.913 41.373 45.350 -99.200 -91.000 PHE 124 1.000 50.572 41.785 47.139 -99.200 -91.000 TYR 127 0.840 46.791 38.381 52.725 -99.200 -91.000 TYR 135 0.840 35.040 33.191 47.128 -99.200 -91.000 HIS 137 0.900 40.694 24.899 50.436 -99.200 -91.000 HIS 143 0.900 43.413 24.808 41.461 -99.200 -91.000 PHE 164 1.000 39.023 27.151 40.870 -99.200 -91.000 HIS 167 0.900 46.595 17.309 34.998 -99.200 -91.000 TYR 175 0.840 63.044 16.872 36.493 -99.200 -91.000 TRP 180 1.040 58.405 17.780 39.703 -99.200 -91.000 TRP6 180 1.020 59.451 19.264 38.170 -99.200 -91.000 TYR 181 0.840 54.850 22.930 41.802 -99.200 -91.000 TRP 190 1.040 49.698 7.194 50.389 -99.200 -91.000 TRP6 190 1.020 50.964 8.695 51.715 -99.200 -91.000 HIS 192 0.900 36.856 11.140 49.961 -99.200 -91.000 TYR 193 0.840 41.609 13.979 46.341 -99.200 -91.000 TRP 200 1.040 52.419 18.515 49.649 -99.200 -91.000 TRP6 200 1.020 53.468 17.553 51.522 -99.200 -91.000 PHE 216 1.000 58.592 18.034 48.820 -99.200 -91.000 HIS 221 0.900 53.397 8.803 39.826 -99.200 -91.000 TYR 251 0.840 56.756 1.717 48.192 -99.200 -91.000 PHE 263 1.000 60.292 21.625 57.022 -99.200 -91.000 PHE 267 1.000 62.420 25.241 52.931 -99.200 -91.000 HIS 298 0.900 52.693 31.786 60.755 -99.200 -91.000 TYR 300 0.840 56.100 34.765 55.527 -99.200 -91.000 PHE 301 1.000 50.762 34.612 55.111 -99.200 -91.000 TYR 304 0.840 51.548 42.220 52.374 -99.200 -91.000 HIS 305 0.900 44.797 38.239 59.336 -99.200 -91.000 TYR 316 0.840 29.753 25.137 43.324 -99.200 -91.000 PHE 320 1.000 27.677 20.037 39.213 -99.200 -91.000 TRP 330 1.040 25.128 15.789 32.364 -99.200 -91.000 TRP6 330 1.020 25.061 16.702 34.548 -99.200 -91.000 TYR 335 0.840 20.181 27.931 25.535 -99.200 -91.000 PHE 341 1.000 27.986 36.315 33.108 -99.200 -91.000