============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. PHE 16 1.000 65.282 44.729 13.307 -99.200 -91.000 PHE 22 1.000 77.497 39.251 19.878 -99.200 -91.000 TYR 26 0.840 69.023 35.940 34.304 -99.200 -91.000 HIS 35 0.900 62.692 37.670 15.775 -99.200 -91.000 PHE 42 1.000 60.578 52.882 13.068 -99.200 -91.000 HIS 43 0.900 57.770 60.202 10.960 -99.200 -91.000 PHE 54 1.000 54.768 62.946 32.293 -99.200 -91.000 PHE 57 1.000 50.290 63.833 29.507 -99.200 -91.000 HIS 63 0.900 48.269 61.004 33.044 -99.200 -91.000 PHE 70 1.000 51.069 51.420 45.246 -99.200 -91.000 PHE 76 1.000 70.624 52.429 43.887 -99.200 -91.000 HIS 77 0.900 71.045 51.661 48.562 -99.200 -91.000 TRP 96 1.040 68.804 46.949 44.116 -99.200 -91.000 TRP6 96 1.020 69.406 44.720 44.625 -99.200 -91.000 TRP 97 1.040 65.067 49.025 42.387 -99.200 -91.000 TRP6 97 1.020 64.983 51.233 41.536 -99.200 -91.000 HIS 104 0.900 55.200 63.565 42.450 -99.200 -91.000 TRP 105 1.040 55.129 64.196 36.973 -99.200 -91.000 TRP6 105 1.020 55.720 66.340 36.159 -99.200 -91.000 HIS 121 0.900 69.152 65.248 34.338 -99.200 -91.000 HIS 125 0.900 59.965 57.836 40.675 -99.200 -91.000 TRP 128 1.040 52.652 50.299 28.121 -99.200 -91.000 TRP6 128 1.020 50.349 50.242 27.548 -99.200 -91.000 TYR 134 0.840 54.660 63.273 26.290 -99.200 -91.000 TRP 137 1.040 48.865 67.061 25.376 -99.200 -91.000 TRP6 137 1.020 51.154 67.670 25.481 -99.200 -91.000 TRP 148 1.040 63.681 51.186 22.392 -99.200 -91.000 TRP6 148 1.020 65.793 50.244 22.899 -99.200 -91.000 TYR 150 0.840 65.262 50.013 11.390 -99.200 -91.000 TYR 161 0.840 77.682 46.616 24.481 -99.200 -91.000 TRP 163 1.040 79.046 51.447 21.543 -99.200 -91.000 TRP6 163 1.020 77.397 51.752 23.212 -99.200 -91.000 TRP 173 1.040 82.806 54.446 31.024 -99.200 -91.000 TRP6 173 1.020 81.557 52.441 31.148 -99.200 -91.000 TRP 178 1.040 76.879 50.708 40.034 -99.200 -91.000 TRP6 178 1.020 75.544 51.876 41.598 -99.200 -91.000 PHE 182 1.000 72.984 47.320 41.962 -99.200 -91.000 HIS 184 0.900 76.059 48.039 49.528 -99.200 -91.000 HIS 192 0.900 76.023 62.454 33.247 -99.200 -91.000 TYR 201 0.840 77.277 59.191 28.101 -99.200 -91.000 HIS 206 0.900 68.712 53.617 12.281 -99.200 -91.000 TRP 209 1.040 70.720 62.648 20.613 -99.200 -91.000 TRP6 209 1.020 72.848 63.659 20.766 -99.200 -91.000 TRP 216 1.040 65.331 49.496 33.005 -99.200 -91.000 TRP6 216 1.020 65.790 47.627 31.628 -99.200 -91.000 TRP 218 1.040 57.046 52.325 30.797 -99.200 -91.000 TRP6 218 1.020 56.439 50.204 31.661 -99.200 -91.000 TRP 222 1.040 49.669 42.740 26.163 -99.200 -91.000 TRP6 222 1.020 49.630 43.506 28.406 -99.200 -91.000 PHE 223 1.000 59.298 39.165 28.313 -99.200 -91.000 TYR 227 0.840 55.748 38.450 19.190 -99.200 -91.000 TYR 228 0.840 62.876 38.372 20.292 -99.200 -91.000 HIS 237 0.900 51.823 46.220 15.606 -99.200 -91.000 TYR 252 0.840 69.766 56.229 37.686 -99.200 -91.000 HIS 255 0.900 78.882 46.415 38.349 -99.200 -91.000 TYR 258 0.840 71.869 44.955 38.944 -99.200 -91.000 TYR 262 0.840 75.600 47.093 30.032 -99.200 -91.000 PHE 281 1.000 57.059 58.532 27.955 -99.200 -91.000