============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 7 0.840 30.141 6.890 -20.968 -99.200 -91.000 TRP 21 1.040 34.964 3.685 -41.777 -99.200 -91.000 TRP6 21 1.020 34.928 4.178 -44.090 -99.200 -91.000 TRP 43 1.040 26.132 4.532 -40.627 -99.200 -91.000 TRP6 43 1.020 26.696 3.055 -38.875 -99.200 -91.000 HIS 48 0.900 30.292 -8.645 -46.286 -99.200 -91.000 PHE 54 1.000 39.746 -6.350 -45.525 -99.200 -91.000 HIS 79 0.900 28.162 -10.327 -43.596 -99.200 -91.000 PHE 85 1.000 41.221 -13.382 -37.111 -99.200 -91.000 HIS 88 0.900 44.665 -7.806 -32.566 -99.200 -91.000 HIS 91 0.900 51.479 -5.090 -35.825 -99.200 -91.000 HIS 100 0.900 24.838 -10.714 -28.208 -99.200 -91.000 TYR 110 0.840 15.309 -13.507 -30.192 -99.200 -91.000 PHE 111 1.000 15.822 -13.015 -36.816 -99.200 -91.000 HIS 115 0.900 26.814 -17.421 -27.242 -99.200 -91.000 PHE 120 1.000 33.822 -10.191 -33.696 -99.200 -91.000 HIS 125 0.900 44.962 -4.989 -28.495 -99.200 -91.000 TYR 126 0.840 38.231 -4.913 -22.920 -99.200 -91.000 HIS 174 0.900 38.403 15.908 -21.791 -99.200 -91.000 TRP 175 1.040 40.819 9.395 -25.140 -99.200 -91.000 TRP6 175 1.020 40.600 7.294 -24.109 -99.200 -91.000 TYR 176 0.840 45.923 13.473 -20.867 -99.200 -91.000 HIS 177 0.900 43.265 12.509 -27.771 -99.200 -91.000 TYR 199 0.840 85.795 -6.855 -29.911 -99.200 -91.000 HIS 215 0.900 64.866 7.472 -44.242 -99.200 -91.000 PHE 221 1.000 72.865 0.377 -36.026 -99.200 -91.000 HIS 231 0.900 62.587 -2.859 -48.361 -99.200 -91.000 HIS 238 0.900 56.550 3.095 -42.246 -99.200 -91.000 TYR 241 0.840 61.644 7.505 -47.301 -99.200 -91.000 TYR 245 0.840 74.160 3.389 -45.878 -99.200 -91.000 PHE 255 1.000 64.193 -6.743 -54.936 -99.200 -91.000 PHE 259 1.000 67.908 -16.699 -51.210 -99.200 -91.000 HIS 260 0.900 72.183 -14.677 -53.674 -99.200 -91.000 PHE 275 1.000 61.135 -12.322 -44.161 -99.200 -91.000 TYR 277 0.840 56.787 -15.310 -45.688 -99.200 -91.000 PHE 280 1.000 62.747 -17.076 -48.393 -99.200 -91.000 TYR 281 0.840 64.449 -14.422 -40.030 -99.200 -91.000 HIS 300 0.900 57.696 -15.361 -37.399 -99.200 -91.000 PHE 330 1.000 77.172 -8.684 -45.847 -99.200 -91.000 TYR 338 0.840 68.903 -2.092 -54.964 -99.200 -91.000 HIS 357 0.900 55.557 -8.938 -70.547 -99.200 -91.000 TYR 360 0.840 54.558 -0.726 -70.023 -99.200 -91.000 HIS 367 0.900 57.008 8.158 -65.418 -99.200 -91.000 PHE 368 1.000 52.514 8.167 -67.043 -99.200 -91.000 PHE 375 1.000 51.020 4.241 -55.264 -99.200 -91.000 TRP 385 1.040 52.473 -7.874 -60.648 -99.200 -91.000 TRP6 385 1.020 54.331 -9.293 -61.079 -99.200 -91.000 TYR 389 0.840 58.438 -4.249 -61.344 -99.200 -91.000 PHE 402 1.000 51.353 -5.358 -47.782 -99.200 -91.000 HIS 404 0.900 43.389 -12.323 -41.731 -99.200 -91.000 PHE 435 1.000 36.083 -4.296 -58.854 -99.200 -91.000 PHE 442 1.000 33.135 0.084 -59.227 -99.200 -91.000 PHE 457 1.000 48.194 -4.809 -61.587 -99.200 -91.000 PHE 464 1.000 51.501 -15.252 -54.385 -99.200 -91.000 HIS 470 0.900 32.761 -15.555 -68.521 -99.200 -91.000 PHE 474 1.000 36.478 -7.505 -63.251 -99.200 -91.000 PHE 502 1.000 46.870 7.460 -61.905 -99.200 -91.000