============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 7 1.000 41.053 35.562 8.460 -99.200 -91.000 PHE 18 1.000 43.218 19.869 4.860 -99.200 -91.000 TYR 20 0.840 36.852 27.756 1.574 -99.200 -91.000 HIS 31 0.900 13.264 36.532 17.796 -99.200 -91.000 HIS 52 0.900 28.613 34.141 7.432 -99.200 -91.000 PHE 53 1.000 26.424 23.694 7.441 -99.200 -91.000 PHE 54 1.000 31.854 29.461 7.883 -99.200 -91.000 PHE 57 1.000 33.188 19.316 1.671 -99.200 -91.000 HIS 58 0.900 42.818 15.180 3.765 -99.200 -91.000 PHE 63 1.000 38.149 17.702 7.874 -99.200 -91.000 PHE 64 1.000 34.834 22.341 11.670 -99.200 -91.000 TYR 69 0.840 21.797 30.496 13.132 -99.200 -91.000 TYR 71 0.840 20.946 36.583 15.874 -99.200 -91.000 TRP 75 1.040 20.691 49.379 19.606 -99.200 -91.000 TRP6 75 1.020 19.105 48.320 20.994 -99.200 -91.000 PHE 85 1.000 23.646 30.665 19.014 -99.200 -91.000 TYR 94 0.840 33.274 8.398 8.550 -99.200 -91.000 PHE 111 1.000 35.467 35.023 6.016 -99.200 -91.000 TYR 119 0.840 28.570 40.074 3.146 -99.200 -91.000 TYR 120 0.840 26.868 39.740 8.062 -99.200 -91.000 TYR 131 0.840 3.960 38.557 -1.496 -99.200 -91.000 TYR 145 0.840 15.965 40.865 -1.411 -99.200 -91.000 PHE 148 1.000 17.830 48.267 7.721 -99.200 -91.000 PHE 161 1.000 23.886 26.157 27.375 -99.200 -91.000 TYR 168 0.840 25.196 19.422 19.498 -99.200 -91.000 PHE 170 1.000 29.633 16.281 9.872 -99.200 -91.000 HIS 180 0.900 39.035 12.961 21.002 -99.200 -91.000 TRP 189 1.040 38.239 21.939 21.161 -99.200 -91.000 TRP6 189 1.020 36.587 22.766 19.691 -99.200 -91.000 TRP 190 1.040 33.098 25.315 22.170 -99.200 -91.000 TRP6 190 1.020 33.163 26.435 20.075 -99.200 -91.000 PHE 192 1.000 44.180 27.264 23.090 -99.200 -91.000 PHE 202 1.000 36.503 40.504 20.440 -99.200 -91.000 TYR 223 0.840 38.760 27.035 32.108 -99.200 -91.000 TYR 228 0.840 40.513 39.845 27.740 -99.200 -91.000 TRP 231 1.040 38.932 34.830 29.810 -99.200 -91.000 TRP6 231 1.020 37.013 33.835 28.837 -99.200 -91.000 PHE 237 1.000 23.382 36.488 28.079 -99.200 -91.000 TYR 247 0.840 10.377 42.079 30.101 -99.200 -91.000 PHE 252 1.000 21.809 34.024 20.978 -99.200 -91.000 PHE 259 1.000 13.762 26.922 32.465 -99.200 -91.000 HIS 261 0.900 7.981 27.345 23.520 -99.200 -91.000 PHE 277 1.000 16.985 31.296 31.816 -99.200 -91.000 TRP 278 1.040 21.778 32.583 34.707 -99.200 -91.000 TRP6 278 1.020 22.210 31.942 32.468 -99.200 -91.000 PHE 287 1.000 16.610 16.886 35.390 -99.200 -91.000 TYR 300 0.840 33.451 49.236 20.969 -99.200 -91.000 PHE 308 1.000 30.729 45.472 2.267 -99.200 -91.000 PHE 323 1.000 21.635 28.376 4.255 -99.200 -91.000 TYR 329 0.840 22.445 17.648 -1.907 -99.200 -91.000 TYR 335 0.840 27.709 12.444 7.615 -99.200 -91.000 PHE 345 1.000 34.174 15.892 -2.862 -99.200 -91.000 PHE 351 1.000 21.812 22.256 -5.394 -99.200 -91.000 HIS 368 0.900 53.136 19.133 10.415 -99.200 -91.000