============================================================================= 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 -25.874 17.070 103.153 -99.200 -91.000 TYR 19 0.840 -11.834 23.982 105.573 -99.200 -91.000 TYR 28 0.840 -21.033 24.884 111.667 -99.200 -91.000 PHE 33 1.000 -21.329 15.535 98.222 -99.200 -91.000 HIS 47 0.900 0.617 6.084 104.898 -99.200 -91.000 TYR 54 0.840 2.075 -2.450 101.045 -99.200 -91.000 PHE 61 1.000 2.726 2.768 100.761 -99.200 -91.000 TRP 89 1.040 -3.356 1.819 60.835 -99.200 -91.000 TRP6 89 1.020 -3.037 3.671 62.275 -99.200 -91.000 PHE 94 1.000 6.107 11.300 66.064 -99.200 -91.000 PHE 95 1.000 -2.805 8.682 66.347 -99.200 -91.000 TRP 126 1.040 0.805 11.464 104.625 -99.200 -91.000 TRP6 126 1.020 1.236 13.483 105.824 -99.200 -91.000 PHE 133 1.000 5.860 26.076 104.766 -99.200 -91.000 TRP 153 1.040 1.847 31.791 110.586 -99.200 -91.000 TRP6 153 1.020 1.013 30.106 109.176 -99.200 -91.000 TYR 157 0.840 3.145 25.955 111.313 -99.200 -91.000 TYR 163 0.840 -7.016 19.306 114.621 -99.200 -91.000 PHE 164 1.000 -1.457 15.892 108.978 -99.200 -91.000 PHE 171 1.000 11.360 6.151 112.498 -99.200 -91.000 HIS 177 0.900 17.129 9.404 113.926 -99.200 -91.000 TYR 188 0.840 27.101 20.124 107.887 -99.200 -91.000 PHE 194 1.000 22.524 18.142 110.217 -99.200 -91.000 PHE 208 1.000 1.994 -1.386 112.349 -99.200 -91.000 TRP 211 1.040 4.390 4.992 108.657 -99.200 -91.000 TRP6 211 1.020 6.157 6.485 109.078 -99.200 -91.000 PHE 218 1.000 -14.665 13.512 110.747 -99.200 -91.000 PHE 233 1.000 -18.184 13.102 107.401 -99.200 -91.000 PHE 236 1.000 -23.489 11.542 100.783 -99.200 -91.000 HIS 257 0.900 -24.072 19.412 87.946 -99.200 -91.000 HIS 259 0.900 -21.600 11.944 86.506 -99.200 -91.000 PHE 267 1.000 -28.489 12.969 93.348 -99.200 -91.000 TYR 274 0.840 -22.240 25.799 98.642 -99.200 -91.000 HIS 282 0.900 -8.204 17.094 89.773 -99.200 -91.000 PHE 292 1.000 -15.401 31.470 91.404 -99.200 -91.000 TYR 313 0.840 1.274 35.972 90.674 -99.200 -91.000 PHE 321 1.000 16.974 9.565 95.293 -99.200 -91.000 TYR 349 0.840 32.599 -13.557 117.116 -99.200 -91.000 TYR 353 0.840 27.150 -3.872 126.478 -99.200 -91.000 HIS 362 0.900 28.391 4.047 119.741 -99.200 -91.000 TRP 365 1.040 19.870 3.391 123.815 -99.200 -91.000 TRP6 365 1.020 19.965 3.364 121.457 -99.200 -91.000 TRP 366 1.040 25.267 1.771 119.386 -99.200 -91.000 TRP6 366 1.020 24.949 3.695 118.092 -99.200 -91.000 HIS 373 0.900 23.244 -8.312 113.676 -99.200 -91.000 HIS 377 0.900 21.022 -13.106 113.804 -99.200 -91.000 PHE 386 1.000 20.368 -9.858 110.198 -99.200 -91.000 PHE 397 1.000 14.233 27.792 103.586 -99.200 -91.000 HIS 401 0.900 20.850 25.191 106.794 -99.200 -91.000 TRP 403 1.040 19.614 23.329 101.088 -99.200 -91.000 TRP6 403 1.020 20.756 25.078 99.980 -99.200 -91.000 HIS 404 0.900 12.358 19.467 104.942 -99.200 -91.000 HIS 408 0.900 13.564 10.314 103.872 -99.200 -91.000 PHE 412 1.000 15.250 4.113 95.048 -99.200 -91.000 TYR 414 0.840 16.881 0.364 97.365 -99.200 -91.000 TRP 429 1.040 22.033 11.207 101.617 -99.200 -91.000 TRP6 429 1.020 22.945 12.565 103.337 -99.200 -91.000 PHE 431 1.000 20.225 18.114 101.113 -99.200 -91.000 PHE 432 1.000 11.909 17.353 99.828 -99.200 -91.000 TRP 444 1.040 -2.630 27.088 80.159 -99.200 -91.000 TRP6 444 1.020 -3.625 26.240 78.199 -99.200 -91.000 PHE 445 1.000 -7.561 23.698 85.118 -99.200 -91.000 TYR 453 0.840 -12.471 10.691 87.037 -99.200 -91.000 PHE 460 1.000 1.008 21.493 85.900 -99.200 -91.000 PHE 462 1.000 7.313 25.572 87.504 -99.200 -91.000 PHE 464 1.000 11.838 23.946 88.941 -99.200 -91.000 PHE 490 1.000 27.384 11.215 95.264 -99.200 -91.000 PHE 498 1.000 18.692 20.046 90.224 -99.200 -91.000 HIS 506 0.900 6.485 18.590 99.144 -99.200 -91.000 HIS 511 0.900 -6.450 26.892 96.150 -99.200 -91.000 PHE 515 1.000 -2.213 40.193 105.294 -99.200 -91.000 PHE 531 1.000 -9.182 38.279 98.361 -99.200 -91.000 PHE 533 1.000 -18.262 34.335 94.593 -99.200 -91.000 PHE 537 1.000 -15.402 30.126 104.077 -99.200 -91.000 TYR 548 0.840 5.473 25.722 99.581 -99.200 -91.000 TYR 566 0.840 -15.211 34.495 107.909 -99.200 -91.000 PHE 571 1.000 -21.098 31.101 106.778 -99.200 -91.000 PHE 576 1.000 -28.864 15.405 115.424 -99.200 -91.000