============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 12 1.040 -3.441 40.162 42.523 -99.200 -91.000 TRP6 12 1.020 -4.423 40.348 44.667 -99.200 -91.000 TYR 20 0.840 1.104 21.385 28.651 -99.200 -91.000 TRP 26 1.040 8.757 26.011 27.567 -99.200 -91.000 TRP6 26 1.020 9.057 24.374 29.246 -99.200 -91.000 HIS 28 0.900 -1.390 29.415 32.754 -99.200 -91.000 TRP 39 1.040 10.586 24.107 48.732 -99.200 -91.000 TRP6 39 1.020 9.873 21.904 48.238 -99.200 -91.000 HIS 45 0.900 -6.790 20.119 39.298 -99.200 -91.000 PHE 53 1.000 3.832 19.632 34.935 -99.200 -91.000 HIS 60 0.900 -0.034 42.072 33.870 -99.200 -91.000 TYR 71 0.840 10.608 32.875 31.054 -99.200 -91.000 HIS 80 0.900 -2.064 15.202 51.648 -99.200 -91.000 TYR 82 0.840 -4.506 9.950 53.620 -99.200 -91.000 TRP 83 1.040 -4.221 13.999 43.476 -99.200 -91.000 TRP6 83 1.020 -6.245 15.214 43.309 -99.200 -91.000 TYR 91 0.840 -6.932 14.141 51.777 -99.200 -91.000 TYR 107 0.840 7.546 44.222 38.406 -99.200 -91.000 TYR 127 0.840 -10.104 41.551 44.747 -99.200 -91.000 TRP 131 1.040 -1.770 34.950 33.131 -99.200 -91.000 TRP6 131 1.020 -0.363 34.439 34.962 -99.200 -91.000 TYR 148 0.840 -15.083 41.424 46.729 -99.200 -91.000 TYR 154 0.840 -18.507 21.874 55.939 -99.200 -91.000 TYR 160 0.840 -25.187 28.245 48.392 -99.200 -91.000 TRP 161 1.040 -19.912 23.635 45.194 -99.200 -91.000 TRP6 161 1.020 -19.497 22.333 43.265 -99.200 -91.000 HIS 190 0.900 -3.756 36.411 45.787 -99.200 -91.000 TYR 197 0.840 -5.806 41.611 49.678 -99.200 -91.000 HIS 200 0.900 -7.017 32.799 54.669 -99.200 -91.000 PHE 205 1.000 -14.512 20.852 43.692 -99.200 -91.000 PHE 220 1.000 -10.912 29.268 45.343 -99.200 -91.000 TYR 226 0.840 -4.464 20.077 52.823 -99.200 -91.000 TRP 229 1.040 1.741 17.252 52.982 -99.200 -91.000 TRP6 229 1.020 1.742 18.500 50.974 -99.200 -91.000