============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. TYR 8 0.840 -0.626 27.548 -27.404 -99.200 -91.000 PHE 19 1.000 10.396 24.240 -14.538 -99.200 -91.000 HIS 24 0.900 4.241 26.381 -2.483 -99.200 -91.000 TYR 26 0.840 10.643 18.159 -6.500 -99.200 -91.000 HIS 28 0.900 4.434 18.395 -9.505 -99.200 -91.000 HIS 31 0.900 -2.456 23.611 -21.716 -99.200 -91.000 PHE 57 1.000 18.604 46.139 -0.587 -99.200 -91.000 PHE 59 1.000 13.978 40.022 7.991 -99.200 -91.000 HIS 60 0.900 22.495 39.199 7.355 -99.200 -91.000 HIS 64 0.900 11.659 36.159 -1.335 -99.200 -91.000 PHE 67 1.000 10.390 32.373 -13.255 -99.200 -91.000 HIS 69 0.900 4.162 35.984 -5.242 -99.200 -91.000 TYR 74 0.840 1.197 26.556 -12.672 -99.200 -91.000 PHE 84 1.000 -11.888 24.578 -5.446 -99.200 -91.000 TYR 88 0.840 -14.737 19.856 -2.191 -99.200 -91.000 TRP 98 1.040 -12.873 23.424 -10.761 -99.200 -91.000 TRP6 98 1.020 -12.188 25.675 -10.955 -99.200 -91.000 HIS 113 0.900 0.210 36.905 -8.911 -99.200 -91.000 HIS 117 0.900 3.684 43.810 -8.532 -99.200 -91.000 TYR 120 0.840 14.534 47.953 -5.445 -99.200 -91.000 HIS 122 0.900 4.658 50.842 -1.018 -99.200 -91.000 PHE 124 1.000 9.438 53.001 -11.264 -99.200 -91.000 HIS 126 0.900 4.828 58.778 -2.546 -99.200 -91.000 PHE 128 1.000 9.304 57.663 -11.279 -99.200 -91.000 HIS 132 0.900 0.551 46.512 -8.375 -99.200 -91.000 TYR 148 0.840 -2.533 40.166 -27.997 -99.200 -91.000 PHE 158 1.000 -7.132 31.977 -22.398 -99.200 -91.000 TYR 170 0.840 -13.802 34.413 -16.416 -99.200 -91.000 TYR 190 0.840 1.538 38.266 -0.167 -99.200 -91.000 TYR 196 0.840 13.117 28.578 2.645 -99.200 -91.000 PHE 197 1.000 13.374 32.410 -0.631 -99.200 -91.000 TYR 202 0.840 7.563 33.860 16.160 -99.200 -91.000 PHE 205 1.000 -0.425 30.073 5.444 -99.200 -91.000 TYR 217 0.840 -19.631 30.415 -1.803 -99.200 -91.000 PHE 223 1.000 -10.916 29.026 2.819 -99.200 -91.000 HIS 229 0.900 -10.523 26.198 16.159 -99.200 -91.000 TYR 234 0.840 -4.373 33.464 5.395 -99.200 -91.000 TYR 239 0.840 -0.370 40.848 14.943 -99.200 -91.000 TYR 242 0.840 0.160 42.645 6.174 -99.200 -91.000 TYR 246 0.840 4.756 41.168 4.275 -99.200 -91.000 PHE 247 1.000 2.683 47.354 7.214 -99.200 -91.000 HIS 248 0.900 12.290 44.707 11.612 -99.200 -91.000 HIS 260 0.900 12.681 60.796 1.668 -99.200 -91.000 HIS 263 0.900 10.426 64.065 -4.280 -99.200 -91.000 PHE 269 1.000 14.840 64.558 -16.817 -99.200 -91.000 PHE 283 1.000 9.166 54.607 -16.352 -99.200 -91.000 PHE 284 1.000 14.424 60.589 -13.782 -99.200 -91.000 PHE 288 1.000 4.519 55.675 -17.513 -99.200 -91.000 TYR 293 0.840 6.467 49.186 -15.711 -99.200 -91.000 TYR 304 0.840 20.359 53.568 -14.937 -99.200 -91.000 PHE 305 1.000 19.398 53.024 -7.112 -99.200 -91.000 TRP 308 1.040 22.522 57.895 -10.011 -99.200 -91.000 TRP6 308 1.020 20.212 58.020 -9.550 -99.200 -91.000 PHE 323 1.000 18.816 51.020 -2.633 -99.200 -91.000 PHE 334 1.000 4.669 60.689 15.420 -99.200 -91.000 TYR 346 0.840 13.768 71.746 19.925 -99.200 -91.000 PHE 356 1.000 24.881 65.380 6.623 -99.200 -91.000 TYR 360 0.840 15.529 66.502 -0.543 -99.200 -91.000 TYR 361 0.840 20.175 63.023 4.495 -99.200 -91.000 TYR 369 0.840 -11.944 38.697 7.350 -99.200 -91.000 PHE 371 1.000 -18.295 43.353 4.002 -99.200 -91.000 PHE 405 1.000 10.523 62.492 13.340 -99.200 -91.000 TYR 406 0.840 10.123 56.212 8.996 -99.200 -91.000 PHE 407 1.000 15.694 58.852 14.820 -99.200 -91.000 PHE 413 1.000 33.019 67.006 18.108 -99.200 -91.000 TYR 417 0.840 25.900 64.162 17.079 -99.200 -91.000 PHE 420 1.000 16.882 63.754 17.070 -99.200 -91.000 TYR 423 0.840 13.219 66.679 22.845 -99.200 -91.000 HIS 425 0.900 12.446 55.758 27.952 -99.200 -91.000