============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. TYR 5 0.840 -14.462 -20.037 116.218 -99.200 -91.000 TYR 19 0.840 -12.867 -26.279 101.746 -99.200 -91.000 TYR 28 0.840 -21.314 -27.912 108.990 -99.200 -91.000 PHE 33 1.000 -8.631 -18.039 113.030 -99.200 -91.000 HIS 47 0.900 -9.923 -7.907 90.496 -99.200 -91.000 TYR 54 0.840 -6.235 0.802 90.338 -99.200 -91.000 PHE 61 1.000 -5.503 -4.354 89.624 -99.200 -91.000 TRP 89 1.040 31.330 -2.334 105.967 -99.200 -91.000 TRP6 89 1.020 30.190 -4.230 105.188 -99.200 -91.000 PHE 94 1.000 29.227 -11.476 95.174 -99.200 -91.000 PHE 95 1.000 26.675 -9.259 103.654 -99.200 -91.000 TRP 126 1.040 -9.293 -13.265 90.268 -99.200 -91.000 TRP6 126 1.020 -10.175 -15.285 89.447 -99.200 -91.000 PHE 133 1.000 -7.423 -27.620 84.810 -99.200 -91.000 TRP 153 1.040 -13.734 -33.764 87.004 -99.200 -91.000 TRP6 153 1.020 -12.686 -32.061 88.237 -99.200 -91.000 TYR 157 0.840 -14.426 -27.866 85.770 -99.200 -91.000 TYR 163 0.840 -20.623 -21.838 94.981 -99.200 -91.000 PHE 164 1.000 -13.881 -17.930 91.071 -99.200 -91.000 PHE 171 1.000 -14.421 -7.881 78.186 -99.200 -91.000 HIS 177 0.900 -14.082 -10.944 72.109 -99.200 -91.000 TYR 188 0.840 -5.185 -20.892 63.740 -99.200 -91.000 PHE 194 1.000 -8.771 -19.215 67.550 -99.200 -91.000 PHE 208 1.000 -17.331 -0.797 87.557 -99.200 -91.000 TRP 211 1.040 -12.592 -6.840 85.915 -99.200 -91.000 TRP6 211 1.020 -12.404 -8.282 84.048 -99.200 -91.000 PHE 218 1.000 -19.137 -16.260 103.518 -99.200 -91.000 PHE 233 1.000 -16.803 -15.846 107.784 -99.200 -91.000 PHE 236 1.000 -11.863 -14.263 114.675 -99.200 -91.000 HIS 257 0.900 0.412 -21.947 118.830 -99.200 -91.000 HIS 259 0.900 2.588 -14.046 116.305 -99.200 -91.000 PHE 267 1.000 -5.184 -15.411 121.594 -99.200 -91.000 TYR 274 0.840 -8.819 -28.312 113.516 -99.200 -91.000 HIS 282 0.900 3.022 -18.716 102.555 -99.200 -91.000 PHE 292 1.000 0.292 -33.331 108.605 -99.200 -91.000 TYR 313 0.840 5.452 -37.206 92.609 -99.200 -91.000 PHE 321 1.000 3.788 -10.174 77.132 -99.200 -91.000 TYR 349 0.840 -14.503 12.474 57.280 -99.200 -91.000 TYR 353 0.840 -23.983 1.994 59.542 -99.200 -91.000 HIS 362 0.900 -16.747 -5.580 59.953 -99.200 -91.000 TRP 365 1.040 -23.093 -5.556 67.022 -99.200 -91.000 TRP6 365 1.020 -20.790 -5.463 67.511 -99.200 -91.000 TRP 366 1.040 -17.462 -3.299 63.125 -99.200 -91.000 TRP6 366 1.020 -16.094 -5.155 63.652 -99.200 -91.000 HIS 373 0.900 -13.167 6.959 66.812 -99.200 -91.000 HIS 377 0.900 -14.216 11.635 69.094 -99.200 -91.000 PHE 386 1.000 -10.778 8.679 70.643 -99.200 -91.000 PHE 397 1.000 -3.999 -28.896 77.042 -99.200 -91.000 HIS 401 0.900 -5.551 -26.179 69.881 -99.200 -91.000 TRP 403 1.040 -0.458 -24.148 72.618 -99.200 -91.000 TRP6 403 1.020 0.980 -25.789 71.717 -99.200 -91.000 HIS 404 0.900 -6.245 -20.787 78.719 -99.200 -91.000 HIS 408 0.900 -5.293 -11.562 78.163 -99.200 -91.000 PHE 412 1.000 3.312 -4.958 79.076 -99.200 -91.000 TYR 414 0.840 1.305 -1.242 76.979 -99.200 -91.000 TRP 429 1.040 -0.918 -11.958 70.553 -99.200 -91.000 TRP6 429 1.020 -2.233 -13.363 69.176 -99.200 -91.000 PHE 431 1.000 -0.619 -18.876 72.124 -99.200 -91.000 PHE 432 1.000 -1.461 -18.505 80.567 -99.200 -91.000 TRP 444 1.040 14.218 -28.142 99.301 -99.200 -91.000 TRP6 444 1.020 15.754 -27.309 100.872 -99.200 -91.000 PHE 445 1.000 7.952 -25.151 102.937 -99.200 -91.000 TYR 453 0.840 4.204 -12.455 107.658 -99.200 -91.000 PHE 460 1.000 9.339 -22.588 94.604 -99.200 -91.000 PHE 462 1.000 9.492 -26.450 87.966 -99.200 -91.000 PHE 464 1.000 9.209 -24.706 83.234 -99.200 -91.000 PHE 490 1.000 6.598 -11.450 67.021 -99.200 -91.000 PHE 498 1.000 9.604 -20.451 76.451 -99.200 -91.000 HIS 506 0.900 -2.155 -19.967 85.913 -99.200 -91.000 HIS 511 0.900 -2.275 -28.658 98.929 -99.200 -91.000 PHE 515 1.000 -9.434 -42.133 92.115 -99.200 -91.000 PHE 531 1.000 -4.601 -40.278 100.654 -99.200 -91.000 PHE 533 1.000 -3.295 -36.447 110.397 -99.200 -91.000 PHE 537 1.000 -12.006 -32.617 105.351 -99.200 -91.000 TYR 548 0.840 -2.523 -27.141 86.565 -99.200 -91.000 TYR 566 0.840 -15.586 -37.059 104.023 -99.200 -91.000 PHE 571 1.000 -16.094 -33.862 110.170 -99.200 -91.000 PHE 576 1.000 -28.026 -18.687 115.573 -99.200 -91.000