============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TYR 7 0.840 32.621 -2.084 46.825 -99.200 -91.000 TYR 17 0.840 22.624 -5.315 20.661 -99.200 -91.000 TRP 42 1.040 10.080 -2.419 28.184 -99.200 -91.000 TRP6 42 1.020 7.998 -1.380 27.871 -99.200 -91.000 PHE 52 1.000 8.065 -5.364 24.062 -99.200 -91.000 TRP 64 1.040 12.542 8.146 28.042 -99.200 -91.000 TRP6 64 1.020 12.608 6.471 29.696 -99.200 -91.000 PHE 65 1.000 8.979 9.353 31.180 -99.200 -91.000 PHE 76 1.000 2.084 12.575 9.339 -99.200 -91.000 TRP 78 1.040 -0.328 4.960 3.187 -99.200 -91.000 TRP6 78 1.020 1.886 5.522 2.566 -99.200 -91.000 TYR 89 0.840 4.370 3.625 30.732 -99.200 -91.000 TYR 98 0.840 20.996 14.986 20.546 -99.200 -91.000 TYR 104 0.840 13.437 8.350 15.675 -99.200 -91.000 TYR 127 0.840 33.977 1.366 6.250 -99.200 -91.000 PHE 128 1.000 37.059 -4.199 12.943 -99.200 -91.000 TYR 141 0.840 36.205 -9.439 10.196 -99.200 -91.000 TYR 144 0.840 37.672 -11.553 20.829 -99.200 -91.000 PHE 145 1.000 32.992 -8.768 13.629 -99.200 -91.000 HIS 156 0.900 22.423 -17.213 8.393 -99.200 -91.000 TRP 161 1.040 8.018 -19.104 4.641 -99.200 -91.000 TRP6 161 1.020 8.534 -17.064 5.668 -99.200 -91.000 PHE 162 1.000 13.096 -13.372 0.197 -99.200 -91.000 TRP 167 1.040 2.993 -13.160 5.683 -99.200 -91.000 TRP6 167 1.020 1.867 -11.402 6.791 -99.200 -91.000 TYR 168 0.840 10.332 -11.517 4.481 -99.200 -91.000 PHE 170 1.000 9.275 -6.321 2.509 -99.200 -91.000 PHE 187 1.000 17.975 -14.548 0.786 -99.200 -91.000 TYR 192 0.840 10.579 -12.370 14.475 -99.200 -91.000 PHE 194 1.000 14.802 -14.588 9.220 -99.200 -91.000 TYR 196 0.840 6.999 -17.426 16.973 -99.200 -91.000 TYR 216 0.840 5.780 2.055 18.234 -99.200 -91.000 HIS 220 0.900 4.072 -13.865 20.958 -99.200 -91.000 TYR 229 0.840 26.072 -11.659 24.445 -99.200 -91.000 HIS 245 0.900 17.195 2.241 40.685 -99.200 -91.000 TYR 258 0.840 36.162 5.303 38.475 -99.200 -91.000 TYR 281 0.840 37.309 -4.281 39.084 -99.200 -91.000 PHE 283 1.000 33.558 -3.183 33.077 -99.200 -91.000 TRP 315 1.040 26.763 10.701 17.125 -99.200 -91.000 TRP6 315 1.020 25.265 11.459 15.473 -99.200 -91.000 HIS 328 0.900 7.175 0.858 -13.639 -99.200 -91.000 TRP 330 1.040 4.441 -2.842 -14.661 -99.200 -91.000 TRP6 330 1.020 3.805 -0.763 -15.570 -99.200 -91.000 HIS 336 0.900 -1.869 -9.505 4.466 -99.200 -91.000 TRP 348 1.040 30.852 -0.245 2.232 -99.200 -91.000 TRP6 348 1.020 29.914 1.537 3.429 -99.200 -91.000 PHE 356 1.000 24.442 -3.972 3.792 -99.200 -91.000 TRP 369 1.040 0.957 -0.470 -6.703 -99.200 -91.000 TRP6 369 1.020 -1.258 -0.070 -6.028 -99.200 -91.000 TYR 373 0.840 14.500 0.986 -1.833 -99.200 -91.000 PHE 385 1.000 26.699 13.322 21.272 -99.200 -91.000 TYR 387 0.840 27.528 19.801 31.056 -99.200 -91.000 TRP 398 1.040 24.402 15.898 11.792 -99.200 -91.000 TRP6 398 1.020 26.243 14.688 10.932 -99.200 -91.000 PHE 414 1.000 17.983 3.382 -3.101 -99.200 -91.000 TYR 425 0.840 14.632 9.182 -5.864 -99.200 -91.000 TYR 427 0.840 10.452 13.816 -5.437 -99.200 -91.000 PHE 430 1.000 11.101 10.112 4.237 -99.200 -91.000 PHE 437 1.000 17.352 10.686 -1.899 -99.200 -91.000 PHE 441 1.000 16.710 8.156 9.281 -99.200 -91.000 TYR 443 0.840 15.161 4.333 12.623 -99.200 -91.000 TYR 458 0.840 42.664 -4.383 23.980 -99.200 -91.000 TYR 464 0.840 39.546 9.883 35.357 -99.200 -91.000 TYR 468 0.840 37.582 -1.025 32.627 -99.200 -91.000 PHE 484 1.000 21.873 -6.715 16.319 -99.200 -91.000