============================================================================= 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 -14.127 -19.561 116.481 -99.200 -91.000 TYR 19 0.840 -12.470 -26.094 102.125 -99.200 -91.000 TYR 28 0.840 -20.781 -27.707 109.445 -99.200 -91.000 PHE 33 1.000 -8.238 -17.918 113.385 -99.200 -91.000 HIS 47 0.900 -9.441 -7.590 90.785 -99.200 -91.000 TYR 54 0.840 -5.855 1.319 90.729 -99.200 -91.000 PHE 61 1.000 -5.100 -3.856 89.932 -99.200 -91.000 TRP 89 1.040 32.119 -2.355 106.152 -99.200 -91.000 TRP6 89 1.020 30.913 -4.204 105.352 -99.200 -91.000 PHE 94 1.000 29.714 -11.359 95.396 -99.200 -91.000 PHE 95 1.000 27.177 -9.363 103.832 -99.200 -91.000 HIS 125 0.900 -2.551 -10.130 92.783 -99.200 -91.000 TRP 126 1.040 -8.856 -13.047 90.528 -99.200 -91.000 TRP6 126 1.020 -9.745 -15.093 89.754 -99.200 -91.000 PHE 133 1.000 -7.140 -27.548 85.137 -99.200 -91.000 TRP 153 1.040 -13.545 -33.627 87.309 -99.200 -91.000 TRP6 153 1.020 -12.459 -31.908 88.540 -99.200 -91.000 TYR 157 0.840 -14.161 -27.631 86.096 -99.200 -91.000 TYR 163 0.840 -20.237 -21.471 95.382 -99.200 -91.000 PHE 164 1.000 -13.482 -17.637 91.444 -99.200 -91.000 PHE 171 1.000 -14.049 -7.635 78.484 -99.200 -91.000 HIS 177 0.900 -13.773 -10.649 72.355 -99.200 -91.000 TYR 188 0.840 -4.864 -20.664 63.948 -99.200 -91.000 PHE 194 1.000 -8.452 -18.965 67.793 -99.200 -91.000 PHE 208 1.000 -16.693 -0.304 87.748 -99.200 -91.000 TRP 211 1.040 -12.098 -6.594 86.174 -99.200 -91.000 TRP6 211 1.020 -11.933 -8.037 84.327 -99.200 -91.000 PHE 218 1.000 -18.739 -15.976 103.850 -99.200 -91.000 PHE 233 1.000 -16.378 -15.581 108.142 -99.200 -91.000 PHE 236 1.000 -11.357 -13.941 114.978 -99.200 -91.000 HIS 257 0.900 0.003 -24.471 119.176 -99.200 -91.000 HIS 259 0.900 3.192 -13.769 116.354 -99.200 -91.000 PHE 267 1.000 -3.955 -14.935 122.211 -99.200 -91.000 TYR 274 0.840 -8.343 -28.253 113.923 -99.200 -91.000 HIS 282 0.900 3.411 -18.550 102.764 -99.200 -91.000 PHE 292 1.000 0.715 -33.297 108.935 -99.200 -91.000 TYR 313 0.840 5.789 -37.246 92.785 -99.200 -91.000 PHE 321 1.000 4.197 -9.875 77.450 -99.200 -91.000 TYR 349 0.840 -14.176 12.659 57.460 -99.200 -91.000 TYR 353 0.840 -23.814 2.181 59.824 -99.200 -91.000 HIS 362 0.900 -16.467 -5.263 60.103 -99.200 -91.000 TRP 365 1.040 -22.800 -5.223 67.294 -99.200 -91.000 TRP6 365 1.020 -20.489 -5.138 67.728 -99.200 -91.000 TRP 366 1.040 -17.132 -3.078 63.316 -99.200 -91.000 TRP6 366 1.020 -15.710 -4.901 63.888 -99.200 -91.000 HIS 373 0.900 -12.805 7.290 67.066 -99.200 -91.000 HIS 377 0.900 -13.749 11.877 69.392 -99.200 -91.000 PHE 386 1.000 -10.261 8.927 70.914 -99.200 -91.000 PHE 397 1.000 -3.761 -28.703 77.286 -99.200 -91.000 HIS 401 0.900 -5.196 -25.961 70.100 -99.200 -91.000 TRP 403 1.040 -0.166 -23.920 72.889 -99.200 -91.000 TRP6 403 1.020 1.261 -25.545 71.933 -99.200 -91.000 HIS 404 0.900 -5.844 -20.514 79.040 -99.200 -91.000 HIS 408 0.900 -4.842 -11.309 78.456 -99.200 -91.000 PHE 412 1.000 3.620 -4.541 79.389 -99.200 -91.000 TYR 414 0.840 1.741 -0.865 77.197 -99.200 -91.000 TRP 429 1.040 -0.527 -11.695 70.864 -99.200 -91.000 TRP6 429 1.020 -1.811 -13.113 69.473 -99.200 -91.000 PHE 431 1.000 -0.238 -18.653 72.462 -99.200 -91.000 PHE 432 1.000 -1.284 -18.279 80.829 -99.200 -91.000 TRP 444 1.040 14.598 -28.108 99.528 -99.200 -91.000 TRP6 444 1.020 16.182 -27.278 101.061 -99.200 -91.000 PHE 445 1.000 8.318 -25.034 103.121 -99.200 -91.000 TYR 453 0.840 4.633 -12.343 108.113 -99.200 -91.000 PHE 460 1.000 9.768 -22.464 94.843 -99.200 -91.000 PHE 462 1.000 9.829 -26.387 88.189 -99.200 -91.000 PHE 464 1.000 9.579 -24.551 83.486 -99.200 -91.000 PHE 490 1.000 6.967 -11.204 67.303 -99.200 -91.000 PHE 498 1.000 9.980 -20.324 76.629 -99.200 -91.000 HIS 511 0.900 -1.861 -28.524 99.223 -99.200 -91.000 PHE 515 1.000 -9.151 -41.991 92.391 -99.200 -91.000 PHE 531 1.000 -4.273 -40.219 100.940 -99.200 -91.000 PHE 533 1.000 -2.801 -36.375 110.772 -99.200 -91.000 PHE 537 1.000 -11.608 -32.436 105.716 -99.200 -91.000 TYR 548 0.840 -2.159 -26.960 86.860 -99.200 -91.000 TYR 566 0.840 -15.241 -36.890 104.354 -99.200 -91.000 PHE 571 1.000 -15.689 -33.634 110.511 -99.200 -91.000 PHE 576 1.000 -27.575 -18.580 116.103 -99.200 -91.000