============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. TYR 6 0.840 18.580 22.427 -27.863 -99.200 -91.000 PHE 29 1.000 -8.338 13.979 -6.859 -99.200 -91.000 PHE 43 1.000 -7.506 10.112 -10.876 -99.200 -91.000 PHE 46 1.000 -6.200 3.822 -11.452 -99.200 -91.000 HIS 50 0.900 -7.135 0.161 -13.220 -99.200 -91.000 HIS 53 0.900 -11.943 3.286 -9.830 -99.200 -91.000 TRP 60 1.040 -13.685 14.999 -13.973 -99.200 -91.000 TRP6 60 1.020 -11.566 14.021 -13.628 -99.200 -91.000 TYR 66 0.840 -25.175 21.294 -18.145 -99.200 -91.000 TYR 85 0.840 -22.726 9.380 -17.014 -99.200 -91.000 PHE 93 1.000 -27.066 4.509 -9.789 -99.200 -91.000 PHE 96 1.000 -19.016 7.669 -7.956 -99.200 -91.000 PHE 114 1.000 -26.158 18.240 -14.497 -99.200 -91.000 HIS 124 0.900 -15.768 7.558 -5.994 -99.200 -91.000 PHE 130 1.000 -4.392 11.055 -5.196 -99.200 -91.000 PHE 133 1.000 -2.559 8.435 -10.824 -99.200 -91.000 TYR 138 0.840 -2.434 3.582 -16.212 -99.200 -91.000 PHE 139 1.000 2.870 8.619 -7.982 -99.200 -91.000 PHE 142 1.000 2.386 13.664 -11.984 -99.200 -91.000 TRP 145 1.040 5.058 12.071 -19.163 -99.200 -91.000 TRP6 145 1.020 5.894 13.125 -21.106 -99.200 -91.000 TRP 147 1.040 14.639 12.688 -14.053 -99.200 -91.000 TRP6 147 1.020 15.457 12.808 -16.270 -99.200 -91.000 TRP 157 1.040 16.799 23.246 -23.508 -99.200 -91.000 TRP6 157 1.020 15.469 21.319 -23.761 -99.200 -91.000 PHE 158 1.000 12.898 28.562 -23.925 -99.200 -91.000 PHE 161 1.000 10.043 33.850 -33.950 -99.200 -91.000 PHE 169 1.000 14.273 47.585 -14.978 -99.200 -91.000 PHE 173 1.000 14.852 39.798 -27.925 -99.200 -91.000 TYR 184 0.840 6.179 29.036 -24.396 -99.200 -91.000 TYR 200 0.840 18.654 42.996 -7.728 -99.200 -91.000 HIS 214 0.900 -0.865 27.980 -12.630 -99.200 -91.000 PHE 217 1.000 -10.538 35.684 -18.903 -99.200 -91.000 TYR 223 0.840 9.853 26.634 -20.703 -99.200 -91.000 PHE 225 1.000 15.738 31.382 -20.022 -99.200 -91.000 TYR 245 0.840 -0.732 50.114 -32.995 -99.200 -91.000 HIS 246 0.900 -5.578 46.445 -31.612 -99.200 -91.000 TYR 248 0.840 -5.608 56.890 -27.586 -99.200 -91.000 PHE 257 1.000 -10.986 49.541 -28.446 -99.200 -91.000 PHE 264 1.000 -14.647 39.468 -25.973 -99.200 -91.000 TYR 265 0.840 -10.943 44.397 -26.316 -99.200 -91.000 HIS 275 0.900 -7.458 33.019 -11.503 -99.200 -91.000 HIS 277 0.900 -8.970 42.542 -7.458 -99.200 -91.000 TYR 283 0.840 -2.615 44.924 -13.253 -99.200 -91.000 TYR 320 0.840 2.851 58.560 -6.226 -99.200 -91.000 PHE 326 1.000 -4.799 54.653 -16.717 -99.200 -91.000 TYR 337 0.840 -3.619 51.271 -1.939 -99.200 -91.000 PHE 339 1.000 -8.498 42.491 -2.701 -99.200 -91.000 TYR 343 0.840 -12.625 45.673 -8.860 -99.200 -91.000 PHE 344 1.000 -10.311 56.395 -9.873 -99.200 -91.000 TYR 351 0.840 -14.001 59.226 -19.712 -99.200 -91.000 PHE 360 1.000 -9.832 61.764 -13.390 -99.200 -91.000 TYR 383 0.840 -19.048 59.555 -17.213 -99.200 -91.000 PHE 387 1.000 -18.201 57.402 -21.961 -99.200 -91.000 PHE 394 1.000 -18.821 48.451 -15.275 -99.200 -91.000 PHE 409 1.000 -12.572 39.799 -4.640 -99.200 -91.000 HIS 420 0.900 -23.866 48.630 -14.621 -99.200 -91.000 PHE 423 1.000 -19.912 43.896 -17.477 -99.200 -91.000 TRP 428 1.040 -21.068 37.710 -16.779 -99.200 -91.000 TRP6 428 1.020 -19.130 39.049 -16.827 -99.200 -91.000 PHE 440 1.000 -9.441 44.339 -34.126 -99.200 -91.000 TYR 448 0.840 -3.489 44.804 -35.648 -99.200 -91.000 PHE 461 1.000 25.858 41.910 -12.023 -99.200 -91.000 PHE 468 1.000 16.362 39.439 -7.563 -99.200 -91.000 PHE 469 1.000 21.434 38.816 -11.096 -99.200 -91.000 PHE 472 1.000 13.400 36.783 -12.552 -99.200 -91.000 TRP 481 1.040 8.030 21.196 -19.858 -99.200 -91.000 TRP6 481 1.020 7.755 18.898 -19.469 -99.200 -91.000 PHE 491 1.000 0.767 12.622 -22.103 -99.200 -91.000 TRP 497 1.040 1.924 -1.242 -21.977 -99.200 -91.000 TRP6 497 1.020 3.360 -1.189 -20.107 -99.200 -91.000