============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. TRP 7 1.040 15.935 34.186 76.055 -99.200 -91.000 TRP6 7 1.020 16.697 33.977 73.823 -99.200 -91.000 TYR 8 0.840 14.347 25.745 75.630 -99.200 -91.000 PHE 29 1.000 -1.865 12.055 62.900 -99.200 -91.000 TYR 33 0.840 -8.956 13.494 74.595 -99.200 -91.000 TRP 34 1.040 -1.299 15.838 70.669 -99.200 -91.000 TRP6 34 1.020 -0.892 14.659 68.673 -99.200 -91.000 TYR 40 0.840 -0.836 6.909 76.410 -99.200 -91.000 PHE 46 1.000 3.371 14.053 64.705 -99.200 -91.000 PHE 56 1.000 12.515 13.552 61.958 -99.200 -91.000 PHE 60 1.000 11.661 11.783 66.202 -99.200 -91.000 TYR 72 0.840 9.823 28.338 67.864 -99.200 -91.000 PHE 74 1.000 4.905 27.721 63.327 -99.200 -91.000 PHE 76 1.000 -5.039 26.130 70.045 -99.200 -91.000 TYR 82 0.840 -11.462 16.424 70.960 -99.200 -91.000 PHE 102 1.000 9.639 29.288 61.020 -99.200 -91.000 TRP 109 1.040 9.394 32.654 71.604 -99.200 -91.000 TRP6 109 1.020 11.699 32.490 71.216 -99.200 -91.000 TYR 111 0.840 10.587 32.205 76.986 -99.200 -91.000 PHE 114 1.000 -1.733 27.180 77.413 -99.200 -91.000 HIS 116 0.900 8.327 27.811 77.515 -99.200 -91.000 TYR 121 0.840 9.376 29.570 81.919 -99.200 -91.000 TRP 126 1.040 11.275 34.048 83.177 -99.200 -91.000 TRP6 126 1.020 12.633 33.705 81.285 -99.200 -91.000 PHE 133 1.000 18.024 41.095 75.495 -99.200 -91.000 PHE 152 1.000 28.281 38.808 77.374 -99.200 -91.000 PHE 172 1.000 33.871 38.789 77.069 -99.200 -91.000 PHE 188 1.000 38.874 38.616 80.183 -99.200 -91.000 TYR 192 0.840 32.578 38.296 81.448 -99.200 -91.000 PHE 193 1.000 29.868 30.321 78.329 -99.200 -91.000 PHE 194 1.000 33.179 27.301 86.021 -99.200 -91.000 PHE 197 1.000 25.720 30.201 81.135 -99.200 -91.000 TYR 201 0.840 22.292 28.414 84.177 -99.200 -91.000 HIS 206 0.900 29.958 24.890 91.242 -99.200 -91.000 TYR 227 0.840 14.359 27.709 64.798 -99.200 -91.000 PHE 228 1.000 16.504 35.202 67.215 -99.200 -91.000 TYR 230 0.840 13.162 30.122 57.227 -99.200 -91.000 PHE 234 1.000 17.999 39.171 64.354 -99.200 -91.000 TYR 264 0.840 1.139 35.145 80.867 -99.200 -91.000 PHE 270 1.000 0.081 33.399 74.252 -99.200 -91.000 HIS 271 0.900 -2.011 28.976 71.618 -99.200 -91.000 TYR 273 0.840 -0.447 38.641 70.395 -99.200 -91.000 TYR 274 0.840 2.989 32.771 69.935 -99.200 -91.000 PHE 282 1.000 5.480 44.286 61.142 -99.200 -91.000 PHE 284 1.000 5.659 47.146 56.261 -99.200 -91.000 HIS 295 0.900 4.243 49.710 41.703 -99.200 -91.000 HIS 311 0.900 30.307 43.943 30.067 -99.200 -91.000 PHE 312 1.000 28.849 39.265 34.486 -99.200 -91.000 TYR 326 0.840 6.548 43.298 40.767 -99.200 -91.000 TYR 343 0.840 8.067 34.690 50.912 -99.200 -91.000 HIS 344 0.900 6.039 33.902 45.134 -99.200 -91.000 PHE 361 1.000 33.034 35.616 43.082 -99.200 -91.000 TYR 377 0.840 37.352 23.827 53.679 -99.200 -91.000 HIS 378 0.900 44.512 21.265 49.025 -99.200 -91.000 PHE 392 1.000 32.937 31.770 55.766 -99.200 -91.000 PHE 400 1.000 35.351 21.623 50.318 -99.200 -91.000 TRP 402 1.040 28.657 30.848 50.789 -99.200 -91.000 TRP6 402 1.020 30.620 32.127 50.981 -99.200 -91.000 TRP 405 1.040 25.908 28.543 45.196 -99.200 -91.000 TRP6 405 1.020 25.927 30.631 46.284 -99.200 -91.000 PHE 408 1.000 29.889 24.022 40.232 -99.200 -91.000 TYR 417 0.840 25.709 30.548 38.847 -99.200 -91.000 PHE 421 1.000 25.189 26.137 49.719 -99.200 -91.000 HIS 432 0.900 25.974 19.354 54.303 -99.200 -91.000 TYR 444 0.840 26.608 25.351 33.721 -99.200 -91.000 PHE 447 1.000 26.828 22.297 30.718 -99.200 -91.000 PHE 462 1.000 33.595 2.193 49.409 -99.200 -91.000 HIS 472 0.900 22.133 13.000 47.204 -99.200 -91.000 TYR 473 0.840 23.968 11.190 37.145 -99.200 -91.000 TYR 490 0.840 27.908 16.027 31.627 -99.200 -91.000 PHE 493 1.000 33.101 12.682 45.882 -99.200 -91.000 PHE 503 1.000 38.965 7.970 40.044 -99.200 -91.000 PHE 506 1.000 31.328 8.531 43.467 -99.200 -91.000 TYR 509 0.840 26.354 2.914 41.304 -99.200 -91.000 PHE 525 1.000 35.475 23.805 42.087 -99.200 -91.000 TYR 545 0.840 32.713 24.146 23.163 -99.200 -91.000 TYR 555 0.840 29.837 10.320 30.199 -99.200 -91.000 TYR 565 0.840 42.662 4.892 41.903 -99.200 -91.000 TRP 579 1.040 38.336 22.806 29.469 -99.200 -91.000 TRP6 579 1.020 38.590 24.357 31.235 -99.200 -91.000 PHE 587 1.000 47.306 27.628 35.586 -99.200 -91.000