============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 6 1.000 25.513 41.542 21.577 -99.200 -91.000 HIS 8 0.900 25.034 46.935 30.603 -99.200 -91.000 TYR 20 0.840 38.508 48.111 21.432 -99.200 -91.000 PHE 22 1.000 35.996 36.898 25.412 -99.200 -91.000 TYR 24 0.840 44.167 42.474 20.862 -99.200 -91.000 TYR 30 0.840 39.798 32.303 24.021 -99.200 -91.000 PHE 48 1.000 38.233 61.511 31.004 -99.200 -91.000 TYR 52 0.840 43.808 59.654 29.946 -99.200 -91.000 PHE 53 1.000 43.311 54.810 28.682 -99.200 -91.000 HIS 77 0.900 24.652 41.451 27.888 -99.200 -91.000 PHE 80 1.000 17.932 34.972 26.213 -99.200 -91.000 TYR 93 0.840 31.813 30.149 20.329 -99.200 -91.000 HIS 98 0.900 30.332 42.730 37.077 -99.200 -91.000 HIS 99 0.900 26.162 42.445 36.107 -99.200 -91.000 PHE 104 1.000 22.393 32.610 29.351 -99.200 -91.000 TYR 111 0.840 34.140 27.862 24.849 -99.200 -91.000 TYR 125 0.840 45.061 42.183 33.688 -99.200 -91.000 PHE 128 1.000 43.624 40.572 26.568 -99.200 -91.000 HIS 131 0.900 43.704 31.064 26.797 -99.200 -91.000 HIS 160 0.900 37.347 38.099 44.802 -99.200 -91.000 TYR 181 0.840 41.707 56.836 33.396 -99.200 -91.000 PHE 208 1.000 16.366 46.055 41.795 -99.200 -91.000 TYR 248 0.840 8.313 52.273 38.184 -99.200 -91.000 PHE 251 1.000 12.379 56.669 40.517 -99.200 -91.000 PHE 279 1.000 18.371 51.992 52.699 -99.200 -91.000 PHE 281 1.000 17.336 56.736 55.044 -99.200 -91.000 HIS 287 0.900 16.952 65.582 51.213 -99.200 -91.000 PHE 289 1.000 25.683 61.051 54.473 -99.200 -91.000 PHE 308 1.000 9.531 47.791 50.279 -99.200 -91.000