============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 12.050 23.802 39.075 -99.200 -91.000 TYR 7 0.840 22.588 35.325 40.417 -99.200 -91.000 PHE 8 1.000 19.611 36.805 32.452 -99.200 -91.000 PHE 9 1.000 26.144 39.311 37.115 -99.200 -91.000 PHE 22 1.000 27.402 45.249 37.826 -99.200 -91.000 TYR 27 0.840 14.873 37.365 35.518 -99.200 -91.000 PHE 33 1.000 17.216 35.153 42.862 -99.200 -91.000 PHE 36 1.000 24.785 47.163 43.142 -99.200 -91.000 TRP 51 1.040 10.283 33.676 45.914 -99.200 -91.000 TRP6 51 1.020 12.575 33.255 45.515 -99.200 -91.000 TYR 59 0.840 20.604 35.894 49.782 -99.200 -91.000 TRP 60 1.040 18.783 40.332 52.062 -99.200 -91.000 TRP6 60 1.020 18.347 40.279 49.745 -99.200 -91.000 HIS 70 0.900 29.823 39.139 40.319 -99.200 -91.000 HIS 74 0.900 30.383 42.906 34.229 -99.200 -91.000 TYR 84 0.840 41.987 42.348 25.138 -99.200 -91.000 TYR 85 0.840 37.046 44.089 20.308 -99.200 -91.000 HIS 93 0.900 32.499 50.963 22.728 -99.200 -91.000 TYR 99 0.840 27.526 34.152 37.300 -99.200 -91.000 TRP 107 1.040 14.288 20.022 42.671 -99.200 -91.000 TRP6 107 1.020 13.784 21.129 44.692 -99.200 -91.000 PHE 109 1.000 26.054 20.656 36.772 -99.200 -91.000 TYR 113 0.840 23.181 28.282 32.055 -99.200 -91.000 HIS 114 0.900 31.648 32.956 33.130 -99.200 -91.000 TYR 116 0.840 32.389 38.153 30.882 -99.200 -91.000 TYR 118 0.840 33.336 45.625 23.722 -99.200 -91.000 TYR 123 0.840 35.743 39.110 24.416 -99.200 -91.000 TRP 133 1.040 37.607 29.090 28.964 -99.200 -91.000 TRP6 133 1.020 35.932 30.233 30.172 -99.200 -91.000 HIS 145 0.900 45.200 30.902 23.570 -99.200 -91.000 TRP 147 1.040 39.484 34.389 31.959 -99.200 -91.000 TRP6 147 1.020 37.288 34.803 31.205 -99.200 -91.000 HIS 151 0.900 45.202 25.689 35.889 -99.200 -91.000 TYR 159 0.840 28.410 30.113 41.094 -99.200 -91.000 TRP 167 1.040 23.305 29.075 48.559 -99.200 -91.000 TRP6 167 1.020 22.056 30.061 50.300 -99.200 -91.000 TYR 171 0.840 18.252 31.430 46.023 -99.200 -91.000 HIS 188 0.900 -9.948 36.613 26.118 -99.200 -91.000 HIS 191 0.900 -15.692 38.260 14.201 -99.200 -91.000 HIS 192 0.900 -11.894 43.360 18.028 -99.200 -91.000 HIS 197 0.900 -13.163 41.915 1.721 -99.200 -91.000 TRP 204 1.040 -6.843 38.465 23.548 -99.200 -91.000 TRP6 204 1.020 -5.233 39.974 24.374 -99.200 -91.000 PHE 208 1.000 1.104 32.614 29.316 -99.200 -91.000 TYR 209 0.840 6.146 31.062 36.749 -99.200 -91.000 TRP 217 1.040 -5.117 32.139 15.279 -99.200 -91.000 TRP6 217 1.020 -7.409 31.710 15.604 -99.200 -91.000 PHE 241 1.000 6.211 35.445 32.221 -99.200 -91.000 TRP 244 1.040 -2.121 39.918 21.299 -99.200 -91.000 TRP6 244 1.020 -1.881 40.278 18.975 -99.200 -91.000 TYR 257 0.840 -9.287 30.919 9.558 -99.200 -91.000 HIS 260 0.900 -3.337 22.448 19.819 -99.200 -91.000 HIS 263 0.900 1.447 27.184 30.605 -99.200 -91.000 TRP 274 1.040 -16.546 33.466 16.586 -99.200 -91.000 TRP6 274 1.020 -15.863 34.692 18.490 -99.200 -91.000