============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TRP 5 1.040 35.346 24.321 25.188 -99.200 -91.000 TRP6 5 1.020 34.166 24.637 27.212 -99.200 -91.000 PHE 18 1.000 28.325 23.778 30.750 -99.200 -91.000 TYR 25 0.840 21.924 25.571 46.689 -99.200 -91.000 HIS 40 0.900 26.549 13.877 35.403 -99.200 -91.000 PHE 61 1.000 25.084 28.752 24.592 -99.200 -91.000 PHE 71 1.000 23.066 24.343 29.028 -99.200 -91.000 PHE 76 1.000 18.958 26.113 32.190 -99.200 -91.000 TYR 86 0.840 12.031 19.548 34.876 -99.200 -91.000 TYR 87 0.840 15.386 11.714 41.774 -99.200 -91.000 TYR 101 0.840 19.328 13.227 14.607 -99.200 -91.000 TYR 103 0.840 20.631 3.735 18.864 -99.200 -91.000 TYR 124 0.840 32.783 11.428 28.865 -99.200 -91.000 TYR 133 0.840 28.407 -9.254 7.856 -99.200 -91.000 TRP 143 1.040 36.775 -12.133 12.835 -99.200 -91.000 TRP6 143 1.020 37.791 -12.767 10.795 -99.200 -91.000 HIS 161 0.900 57.216 -13.044 18.261 -99.200 -91.000 HIS 168 0.900 64.810 -19.287 18.531 -99.200 -91.000 HIS 175 0.900 73.311 -24.522 25.086 -99.200 -91.000 PHE 176 1.000 70.825 -19.510 30.620 -99.200 -91.000 TRP 178 1.040 66.258 -25.292 33.565 -99.200 -91.000 TRP6 178 1.020 64.815 -25.948 35.312 -99.200 -91.000 HIS 187 0.900 53.689 -25.733 18.409 -99.200 -91.000 TRP 189 1.040 47.877 -25.094 13.280 -99.200 -91.000 TRP6 189 1.020 49.100 -23.092 12.989 -99.200 -91.000 HIS 199 0.900 43.437 -13.974 25.730 -99.200 -91.000 TRP 205 1.040 30.174 -13.779 27.182 -99.200 -91.000 TRP6 205 1.020 30.377 -13.689 29.538 -99.200 -91.000 TYR 207 0.840 36.802 -6.080 23.159 -99.200 -91.000 TYR 218 0.840 27.360 -6.861 19.298 -99.200 -91.000 HIS 229 0.900 22.041 14.124 10.837 -99.200 -91.000 TYR 258 0.840 41.981 -13.315 -1.265 -99.200 -91.000 TYR 267 0.840 42.222 -23.849 -6.454 -99.200 -91.000 PHE 275 1.000 46.811 -14.734 12.887 -99.200 -91.000 TYR 279 0.840 44.591 -26.683 6.654 -99.200 -91.000 PHE 280 1.000 52.687 -26.818 10.802 -99.200 -91.000 TYR 291 0.840 52.291 -4.948 9.999 -99.200 -91.000 PHE 299 1.000 52.941 -17.262 13.368 -99.200 -91.000 PHE 319 1.000 57.587 -0.911 9.234 -99.200 -91.000 TYR 330 0.840 67.208 -14.022 14.373 -99.200 -91.000 HIS 334 0.900 68.166 -18.265 13.843 -99.200 -91.000 PHE 338 1.000 63.413 -14.103 3.276 -99.200 -91.000 HIS 368 0.900 56.575 -12.749 -14.225 -99.200 -91.000 TYR 369 0.840 62.812 -16.356 -9.867 -99.200 -91.000 PHE 375 1.000 58.589 -19.924 -7.344 -99.200 -91.000 PHE 379 1.000 55.931 -23.248 -2.065 -99.200 -91.000 PHE 384 1.000 47.508 -15.598 -2.688 -99.200 -91.000 TYR 424 0.840 33.196 13.965 13.894 -99.200 -91.000 TYR 446 0.840 43.194 11.414 23.741 -99.200 -91.000 PHE 452 1.000 28.714 12.095 21.983 -99.200 -91.000 TYR 461 0.840 46.036 10.676 14.155 -99.200 -91.000 PHE 469 1.000 55.238 -7.412 18.721 -99.200 -91.000 TYR 474 0.840 62.717 -2.106 12.710 -99.200 -91.000 TYR 488 0.840 64.991 17.571 8.958 -99.200 -91.000 TYR 496 0.840 75.807 10.024 18.024 -99.200 -91.000 HIS 497 0.900 76.602 2.184 13.377 -99.200 -91.000 PHE 500 1.000 71.467 -4.458 21.159 -99.200 -91.000 TRP 505 1.040 69.900 -14.129 22.786 -99.200 -91.000 TRP6 505 1.020 69.806 -13.347 20.556 -99.200 -91.000 HIS 509 0.900 77.888 -21.805 24.387 -99.200 -91.000 TYR 516 0.840 72.561 -1.428 13.509 -99.200 -91.000 HIS 533 0.900 64.759 3.426 12.971 -99.200 -91.000 TYR 546 0.840 64.892 4.318 25.058 -99.200 -91.000 PHE 559 1.000 67.718 8.565 23.680 -99.200 -91.000 HIS 566 0.900 75.322 -4.298 33.309 -99.200 -91.000 PHE 573 1.000 68.063 2.421 21.706 -99.200 -91.000 HIS 577 0.900 81.280 4.341 21.832 -99.200 -91.000