============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. HIS 3 0.900 60.920 23.395 142.296 -99.200 -91.000 PHE 8 1.000 56.041 34.403 127.313 -99.200 -91.000 TYR 13 0.840 59.582 51.696 117.807 -99.200 -91.000 PHE 14 1.000 52.054 50.203 122.219 -99.200 -91.000 PHE 31 1.000 52.456 52.999 128.999 -99.200 -91.000 TRP 54 1.040 56.365 55.334 131.424 -99.200 -91.000 TRP6 54 1.020 56.323 57.639 130.892 -99.200 -91.000 TYR 70 0.840 48.251 31.990 134.522 -99.200 -91.000 HIS 74 0.900 52.611 35.974 123.112 -99.200 -91.000 PHE 78 1.000 48.979 42.696 118.964 -99.200 -91.000 PHE 95 1.000 58.134 37.864 122.433 -99.200 -91.000 HIS 103 0.900 68.478 16.457 132.028 -99.200 -91.000 TYR 112 0.840 58.571 33.411 112.396 -99.200 -91.000 TYR 155 0.840 63.184 10.206 135.309 -99.200 -91.000 HIS 158 0.900 54.905 5.447 130.303 -99.200 -91.000 TRP 159 1.040 52.891 -3.993 127.788 -99.200 -91.000 TRP6 159 1.020 52.752 -5.676 129.443 -99.200 -91.000 TRP 163 1.040 41.316 -11.092 130.790 -99.200 -91.000 TRP6 163 1.020 41.716 -12.507 128.941 -99.200 -91.000 HIS 170 0.900 51.053 -21.454 122.403 -99.200 -91.000 PHE 172 1.000 52.384 -24.371 112.327 -99.200 -91.000 TRP 185 1.040 48.275 -21.479 102.608 -99.200 -91.000 TRP6 185 1.020 46.842 -20.915 104.403 -99.200 -91.000 TRP 195 1.040 54.451 -10.202 102.656 -99.200 -91.000 TRP6 195 1.020 55.625 -12.222 102.294 -99.200 -91.000 HIS 197 0.900 48.188 -11.575 101.651 -99.200 -91.000 PHE 205 1.000 45.083 -10.989 104.981 -99.200 -91.000 PHE 208 1.000 41.930 -14.020 110.537 -99.200 -91.000 TYR 222 0.840 30.776 0.468 115.739 -99.200 -91.000 PHE 227 1.000 36.466 5.929 107.571 -99.200 -91.000 TRP 233 1.040 51.328 18.007 102.494 -99.200 -91.000 TRP6 233 1.020 52.518 16.358 103.716 -99.200 -91.000 TRP 236 1.040 48.088 12.586 107.677 -99.200 -91.000 TRP6 236 1.020 49.539 11.923 105.927 -99.200 -91.000 HIS 241 0.900 48.178 11.199 112.327 -99.200 -91.000 TYR 246 0.840 56.104 15.888 108.524 -99.200 -91.000 TYR 250 0.840 56.055 3.325 101.468 -99.200 -91.000 TYR 251 0.840 56.803 12.032 102.732 -99.200 -91.000 TYR 262 0.840 56.316 18.600 82.886 -99.200 -91.000 TRP 263 1.040 54.377 13.713 82.511 -99.200 -91.000 TRP6 263 1.020 55.842 13.142 84.280 -99.200 -91.000 TYR 269 0.840 66.968 7.915 80.794 -99.200 -91.000 TYR 270 0.840 60.928 1.455 79.715 -99.200 -91.000 HIS 274 0.900 65.208 -1.623 76.376 -99.200 -91.000 TYR 294 0.840 51.515 6.429 109.876 -99.200 -91.000 PHE 300 1.000 34.273 9.654 110.146 -99.200 -91.000 TRP 301 1.040 37.802 12.020 112.658 -99.200 -91.000 TRP6 301 1.020 36.421 12.798 114.412 -99.200 -91.000 TYR 303 0.840 30.117 12.051 105.449 -99.200 -91.000 PHE 319 1.000 31.913 -1.588 108.889 -99.200 -91.000 HIS 326 0.900 50.145 1.489 100.787 -99.200 -91.000 TYR 328 0.840 61.001 3.724 104.026 -99.200 -91.000 HIS 334 0.900 61.814 -7.520 108.881 -99.200 -91.000 PHE 342 1.000 48.822 -1.232 108.124 -99.200 -91.000 HIS 343 0.900 45.619 -5.607 102.415 -99.200 -91.000 TRP 349 1.040 33.924 4.848 120.073 -99.200 -91.000 TRP6 349 1.020 35.692 3.368 119.542 -99.200 -91.000 HIS 364 0.900 38.608 -2.819 125.196 -99.200 -91.000 TYR 367 0.840 37.919 -5.793 118.935 -99.200 -91.000 HIS 369 0.900 31.728 -14.881 121.164 -99.200 -91.000 PHE 371 1.000 40.797 -11.030 119.315 -99.200 -91.000 TRP 379 1.040 42.813 -13.271 123.817 -99.200 -91.000 TRP6 379 1.020 41.808 -11.288 124.618 -99.200 -91.000 TRP 387 1.040 45.413 6.167 118.147 -99.200 -91.000 TRP6 387 1.020 45.472 7.397 116.129 -99.200 -91.000 PHE 388 1.000 46.051 10.696 121.193 -99.200 -91.000 TYR 408 0.840 42.075 -6.376 122.339 -99.200 -91.000 TYR 414 0.840 57.572 -16.872 114.191 -99.200 -91.000 TRP 421 1.040 53.446 -12.846 124.465 -99.200 -91.000 TRP6 421 1.020 51.284 -13.468 125.203 -99.200 -91.000 PHE 424 1.000 45.557 -9.896 118.699 -99.200 -91.000 TYR 434 0.840 41.613 12.302 115.126 -99.200 -91.000 PHE 438 1.000 40.123 16.238 111.054 -99.200 -91.000 TRP 449 1.040 35.750 13.399 125.431 -99.200 -91.000 TRP6 449 1.020 36.985 12.019 126.906 -99.200 -91.000 TRP 460 1.040 42.753 -9.661 113.969 -99.200 -91.000 TRP6 460 1.020 40.495 -10.323 114.223 -99.200 -91.000 PHE 464 1.000 43.176 -19.311 113.275 -99.200 -91.000 TRP 475 1.040 43.185 -23.695 110.913 -99.200 -91.000 TRP6 475 1.020 42.492 -23.033 108.755 -99.200 -91.000 PHE 479 1.000 39.517 -19.292 111.111 -99.200 -91.000 PHE 492 1.000 52.918 -20.490 90.469 -99.200 -91.000