============================================================================= 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. HIS 1 0.900 41.154 44.857 1.475 -99.200 -91.000 HIS 17 0.900 34.604 42.191 18.008 -99.200 -91.000 TYR 19 0.840 34.913 41.801 12.301 -99.200 -91.000 TYR 21 0.840 33.093 44.161 4.028 -99.200 -91.000 HIS 31 0.900 40.110 37.807 0.043 -99.200 -91.000 TRP 36 1.040 41.963 49.833 16.936 -99.200 -91.000 TRP6 36 1.020 40.410 50.815 18.426 -99.200 -91.000 PHE 44 1.000 24.076 50.599 26.291 -99.200 -91.000 TYR 57 0.840 29.558 51.465 28.194 -99.200 -91.000 HIS 68 0.900 36.326 61.304 9.305 -99.200 -91.000 TYR 73 0.840 24.953 46.614 10.875 -99.200 -91.000 PHE 74 1.000 25.313 49.553 21.550 -99.200 -91.000 TYR 75 0.840 23.235 43.795 15.476 -99.200 -91.000 TYR 91 0.840 20.398 51.086 29.668 -99.200 -91.000 TYR 92 0.840 18.810 49.619 22.639 -99.200 -91.000 TYR 97 0.840 20.808 64.232 21.706 -99.200 -91.000 TRP 98 1.040 27.375 59.828 22.307 -99.200 -91.000 TRP6 98 1.020 28.795 58.794 20.704 -99.200 -91.000 PHE 99 1.000 26.430 55.441 17.810 -99.200 -91.000 TRP 105 1.040 32.274 56.279 15.771 -99.200 -91.000 TRP6 105 1.020 33.470 54.271 15.388 -99.200 -91.000 PHE 121 1.000 24.043 38.152 13.599 -99.200 -91.000 TRP 123 1.040 25.378 26.963 11.179 -99.200 -91.000 TRP6 123 1.020 25.494 27.608 8.896 -99.200 -91.000 TYR 128 0.840 35.087 33.968 7.159 -99.200 -91.000 PHE 155 1.000 18.814 21.681 14.856 -99.200 -91.000 HIS 166 0.900 9.218 35.585 15.787 -99.200 -91.000 TYR 174 0.840 31.244 32.876 1.090 -99.200 -91.000 TYR 181 0.840 14.822 24.927 15.903 -99.200 -91.000 HIS 183 0.900 14.221 27.171 21.041 -99.200 -91.000 PHE 185 1.000 16.262 26.382 25.015 -99.200 -91.000 HIS 195 0.900 23.959 34.413 39.452 -99.200 -91.000 PHE 197 1.000 21.236 24.381 39.282 -99.200 -91.000 PHE 204 1.000 29.096 24.346 43.993 -99.200 -91.000 TYR 208 0.840 33.266 25.666 47.153 -99.200 -91.000 HIS 235 0.900 15.384 27.915 30.983 -99.200 -91.000 TRP 253 1.040 25.943 18.022 17.580 -99.200 -91.000 TRP6 253 1.020 24.498 19.909 17.456 -99.200 -91.000 TYR 254 0.840 33.530 21.907 14.551 -99.200 -91.000 PHE 268 1.000 36.775 18.687 33.477 -99.200 -91.000 HIS 269 0.900 43.919 13.309 28.423 -99.200 -91.000 PHE 270 1.000 37.328 16.556 27.855 -99.200 -91.000 HIS 290 0.900 31.300 11.065 44.325 -99.200 -91.000 TRP 293 1.040 37.561 23.493 48.069 -99.200 -91.000 TRP6 293 1.020 37.806 23.917 45.744 -99.200 -91.000 TYR 300 0.840 44.557 20.714 39.084 -99.200 -91.000 TYR 305 0.840 35.443 30.711 35.157 -99.200 -91.000 TYR 307 0.840 33.609 28.571 42.424 -99.200 -91.000 TYR 309 0.840 36.930 23.680 35.862 -99.200 -91.000 TYR 315 0.840 25.091 24.759 31.989 -99.200 -91.000 TYR 316 0.840 29.841 23.283 30.115 -99.200 -91.000 TYR 317 0.840 25.748 13.314 30.555 -99.200 -91.000 TYR 324 0.840 21.035 21.812 23.296 -99.200 -91.000 HIS 333 0.900 34.593 17.904 15.913 -99.200 -91.000 TYR 334 0.840 37.587 21.473 23.297 -99.200 -91.000 TRP 343 1.040 28.615 37.587 19.326 -99.200 -91.000 TRP6 343 1.020 27.196 39.275 18.460 -99.200 -91.000 HIS 350 0.900 21.805 37.716 7.824 -99.200 -91.000