============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. HIS 2 0.900 5.200 2.214 4.369 -99.200 -91.000 PHE 9 1.000 8.706 -11.631 -3.520 -99.200 -91.000 PHE 11 1.000 12.401 -17.449 -2.186 -99.200 -91.000 HIS 18 0.900 10.844 -19.012 -13.526 -99.200 -91.000 TRP 19 1.040 13.900 -21.288 -9.882 -99.200 -91.000 TRP6 19 1.020 15.060 -20.745 -11.876 -99.200 -91.000 TRP 35 1.040 22.731 -34.442 -2.303 -99.200 -91.000 TRP6 35 1.020 24.331 -34.303 -4.032 -99.200 -91.000 TRP 36 1.040 19.141 -33.929 5.386 -99.200 -91.000 TRP6 36 1.020 18.882 -36.215 5.939 -99.200 -91.000 TRP 46 1.040 12.132 -33.002 -1.496 -99.200 -91.000 TRP6 46 1.020 13.537 -33.764 0.253 -99.200 -91.000 PHE 48 1.000 14.819 -25.509 -7.694 -99.200 -91.000 TRP 84 1.040 14.156 -24.812 9.571 -99.200 -91.000 TRP6 84 1.020 14.655 -23.219 7.908 -99.200 -91.000 TRP 85 1.040 16.147 -25.826 3.776 -99.200 -91.000 TRP6 85 1.020 17.318 -26.820 5.571 -99.200 -91.000 PHE 98 1.000 9.590 -18.157 7.903 -99.200 -91.000 TYR 112 0.840 11.269 -13.954 26.335 -99.200 -91.000 TRP 156 1.040 4.784 -33.744 20.902 -99.200 -91.000 TRP6 156 1.020 5.771 -31.710 20.215 -99.200 -91.000 PHE 159 1.000 5.777 -31.727 8.326 -99.200 -91.000 HIS 170 0.900 -1.387 -23.996 0.174 -99.200 -91.000 HIS 171 0.900 -5.903 -23.903 -5.203 -99.200 -91.000 TYR 184 0.840 14.386 -15.714 11.543 -99.200 -91.000 PHE 185 1.000 10.970 -14.760 20.165 -99.200 -91.000 HIS 196 0.900 13.478 -9.495 8.472 -99.200 -91.000 TYR 198 0.840 4.529 -13.558 3.448 -99.200 -91.000 TRP 211 1.040 25.249 -12.426 -1.304 -99.200 -91.000 TRP6 211 1.020 27.121 -12.710 0.097 -99.200 -91.000 TRP 221 1.040 26.911 -27.616 3.883 -99.200 -91.000 TRP6 221 1.020 28.842 -28.764 4.526 -99.200 -91.000 TRP 228 1.040 22.093 -19.436 14.326 -99.200 -91.000 TRP6 228 1.020 24.280 -20.141 13.759 -99.200 -91.000 TRP 240 1.040 15.996 -23.683 -3.023 -99.200 -91.000 TRP6 240 1.020 14.670 -24.409 -1.228 -99.200 -91.000 PHE 247 1.000 25.569 -31.461 0.862 -99.200 -91.000 HIS 249 0.900 26.682 -33.889 7.098 -99.200 -91.000 PHE 254 1.000 30.793 -25.859 13.808 -99.200 -91.000 TYR 266 0.840 28.151 -35.592 -0.320 -99.200 -91.000 TYR 278 0.840 34.904 -20.167 5.610 -99.200 -91.000 TYR 289 0.840 39.772 -36.371 4.168 -99.200 -91.000 PHE 291 1.000 38.320 -27.725 0.604 -99.200 -91.000 HIS 293 0.900 32.466 -29.317 -8.672 -99.200 -91.000 TRP 312 1.040 39.403 -20.613 2.689 -99.200 -91.000 TRP6 312 1.020 38.755 -22.632 3.708 -99.200 -91.000 TYR 324 0.840 27.518 -5.116 9.587 -99.200 -91.000 TYR 345 0.840 38.679 -1.721 5.234 -99.200 -91.000 TYR 353 0.840 19.535 -3.050 3.484 -99.200 -91.000 PHE 386 1.000 13.261 -4.774 12.654 -99.200 -91.000 TYR 389 0.840 13.567 -4.513 17.529 -99.200 -91.000 PHE 404 1.000 21.639 7.555 7.443 -99.200 -91.000 TRP 405 1.040 18.113 -0.538 11.848 -99.200 -91.000 TRP6 405 1.020 16.452 -0.736 13.500 -99.200 -91.000 TYR 418 0.840 35.608 -2.725 -0.545 -99.200 -91.000 PHE 419 1.000 29.736 0.896 5.122 -99.200 -91.000 PHE 421 1.000 31.997 -5.071 14.242 -99.200 -91.000 TYR 434 0.840 41.129 10.270 27.894 -99.200 -91.000 HIS 448 0.900 52.368 -10.747 30.516 -99.200 -91.000 PHE 471 1.000 35.215 -10.090 33.673 -99.200 -91.000 PHE 478 1.000 53.001 -15.883 33.090 -99.200 -91.000 HIS 481 0.900 54.232 -16.228 37.365 -99.200 -91.000 HIS 493 0.900 51.931 -6.330 27.978 -99.200 -91.000 TYR 501 0.840 42.995 7.378 26.831 -99.200 -91.000 TYR 503 0.840 45.846 1.206 34.596 -99.200 -91.000 PHE 509 1.000 44.782 -12.630 37.143 -99.200 -91.000 TRP 531 1.040 28.348 -2.082 34.822 -99.200 -91.000 TRP6 531 1.020 28.215 0.252 35.170 -99.200 -91.000