============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 4 0.900 -21.994 18.315 -25.421 -99.200 -91.000 HIS 34 0.900 -22.679 17.923 -5.989 -99.200 -91.000 HIS 37 0.900 -11.069 18.475 -12.662 -99.200 -91.000 HIS 42 0.900 -6.914 19.578 -3.829 -99.200 -91.000 HIS 44 0.900 -2.707 10.868 -9.562 -99.200 -91.000 PHE 45 1.000 -0.645 18.352 -4.334 -99.200 -91.000 HIS 56 0.900 23.136 4.060 -4.576 -99.200 -91.000 PHE 63 1.000 15.733 6.257 -21.640 -99.200 -91.000 PHE 66 1.000 28.971 -1.831 -24.436 -99.200 -91.000 TYR 75 0.840 37.889 -14.043 -22.424 -99.200 -91.000 PHE 81 1.000 28.545 -7.336 -22.358 -99.200 -91.000 PHE 93 1.000 25.765 8.803 -14.594 -99.200 -91.000 TRP 106 1.040 25.456 16.986 1.020 -99.200 -91.000 TRP6 106 1.020 23.729 15.936 2.203 -99.200 -91.000 PHE 112 1.000 28.720 3.858 -14.842 -99.200 -91.000 PHE 116 1.000 24.845 -3.229 -20.961 -99.200 -91.000 TYR 117 0.840 15.805 -0.777 -21.932 -99.200 -91.000 TYR 123 0.840 24.152 -7.741 -17.826 -99.200 -91.000 PHE 133 1.000 29.097 -0.706 -0.439 -99.200 -91.000 PHE 134 1.000 31.843 2.619 2.287 -99.200 -91.000 PHE 141 1.000 23.330 -2.006 1.757 -99.200 -91.000 HIS 143 0.900 23.225 -3.621 11.841 -99.200 -91.000 PHE 144 1.000 28.076 2.102 4.601 -99.200 -91.000 TRP 163 1.040 34.864 9.249 11.123 -99.200 -91.000 TRP6 163 1.020 36.498 8.264 9.746 -99.200 -91.000 PHE 165 1.000 29.024 -0.067 9.892 -99.200 -91.000 TRP 166 1.040 32.876 3.879 7.393 -99.200 -91.000 TRP6 166 1.020 32.910 6.173 6.870 -99.200 -91.000 HIS 174 0.900 40.836 -1.398 -1.477 -99.200 -91.000 TYR 178 0.840 37.586 4.719 -5.200 -99.200 -91.000 TRP 189 1.040 26.262 12.119 -11.377 -99.200 -91.000 TRP6 189 1.020 24.061 12.758 -11.809 -99.200 -91.000 TYR 195 0.840 35.932 1.534 -11.305 -99.200 -91.000 HIS 198 0.900 28.926 -7.227 -5.889 -99.200 -91.000 TYR 200 0.840 28.214 -8.943 -11.554 -99.200 -91.000 TRP 202 1.040 30.899 -12.075 -18.585 -99.200 -91.000 TRP6 202 1.020 32.027 -10.917 -20.289 -99.200 -91.000 HIS 210 0.900 37.423 -17.573 -19.015 -99.200 -91.000 TRP 211 1.040 35.664 -17.366 -10.959 -99.200 -91.000 TRP6 211 1.020 33.466 -17.712 -10.240 -99.200 -91.000 TYR 214 0.840 30.615 -6.768 -16.249 -99.200 -91.000 HIS 215 0.900 38.057 -2.879 -13.869 -99.200 -91.000 PHE 216 1.000 30.523 -0.075 -17.768 -99.200 -91.000 HIS 223 0.900 39.125 16.019 -15.387 -99.200 -91.000 PHE 240 1.000 27.997 21.623 -11.003 -99.200 -91.000 HIS 241 0.900 27.719 15.948 -9.349 -99.200 -91.000 PHE 246 1.000 17.121 17.703 -19.683 -99.200 -91.000 HIS 254 0.900 25.183 12.931 -28.009 -99.200 -91.000 TRP 257 1.040 31.725 6.456 -18.271 -99.200 -91.000 TRP6 257 1.020 29.909 7.876 -18.799 -99.200 -91.000 TYR 260 0.840 39.565 -0.759 -21.345 -99.200 -91.000 TYR 266 0.840 34.558 -22.751 -11.919 -99.200 -91.000 TYR 272 0.840 44.681 -12.879 -7.678 -99.200 -91.000 PHE 274 1.000 45.703 -8.924 -3.089 -99.200 -91.000 PHE 277 1.000 34.890 -16.165 -5.823 -99.200 -91.000 TYR 288 0.840 44.063 -13.172 -12.997 -99.200 -91.000 HIS 305 0.900 14.185 12.826 -12.647 -99.200 -91.000 PHE 306 1.000 7.011 9.476 -10.324 -99.200 -91.000 PHE 314 1.000 18.564 1.177 -13.389 -99.200 -91.000 PHE 336 1.000 15.019 -10.687 -0.167 -99.200 -91.000 TYR 338 0.840 19.730 -3.688 -5.745 -99.200 -91.000 HIS 339 0.900 11.053 -8.617 -8.087 -99.200 -91.000 TYR 344 0.840 7.224 0.352 1.164 -99.200 -91.000 HIS 349 0.900 1.558 -7.126 -12.292 -99.200 -91.000 HIS 363 0.900 4.668 -18.358 -21.943 -99.200 -91.000 TYR 365 0.840 3.573 -20.615 -16.509 -99.200 -91.000 PHE 367 1.000 -0.573 -16.667 -14.573 -99.200 -91.000 TRP 372 1.040 -1.592 -8.670 -14.763 -99.200 -91.000 TRP6 372 1.020 -3.091 -10.470 -15.008 -99.200 -91.000 TYR 373 0.840 -1.509 -0.852 -19.609 -99.200 -91.000 HIS 375 0.900 -5.992 -9.365 -20.216 -99.200 -91.000 TYR 382 0.840 -3.020 -26.178 -15.035 -99.200 -91.000 TRP 391 1.040 6.332 -27.040 -18.470 -99.200 -91.000 TRP6 391 1.020 4.512 -27.841 -19.742 -99.200 -91.000 TRP 402 1.040 29.042 -20.998 -6.696 -99.200 -91.000 TRP6 402 1.020 27.800 -19.279 -7.644 -99.200 -91.000 PHE 422 1.000 43.321 -2.137 9.055 -99.200 -91.000 PHE 433 1.000 45.099 8.550 -2.270 -99.200 -91.000 PHE 441 1.000 43.419 9.619 2.956 -99.200 -91.000 PHE 461 1.000 43.420 10.372 16.775 -99.200 -91.000 TYR 463 0.840 39.469 2.572 9.692 -99.200 -91.000 TRP 464 1.040 41.966 7.078 9.260 -99.200 -91.000 TRP6 464 1.020 41.760 6.416 7.003 -99.200 -91.000 HIS 482 0.900 39.699 20.569 18.669 -99.200 -91.000