============================================================================= 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 80.568 119.334 22.220 -99.200 -91.000 TYR 19 0.840 94.411 126.407 25.509 -99.200 -91.000 TYR 28 0.840 84.871 127.292 31.224 -99.200 -91.000 PHE 33 1.000 85.480 117.920 17.614 -99.200 -91.000 HIS 47 0.900 107.149 108.579 25.546 -99.200 -91.000 TYR 54 0.840 108.844 99.841 21.760 -99.200 -91.000 PHE 61 1.000 109.652 105.149 21.533 -99.200 -91.000 TRP 89 1.040 105.837 104.345 -18.890 -99.200 -91.000 TRP6 89 1.020 106.074 106.184 -17.406 -99.200 -91.000 PHE 94 1.000 114.884 113.793 -12.912 -99.200 -91.000 PHE 95 1.000 106.038 111.264 -13.260 -99.200 -91.000 HIS 125 0.900 107.211 111.366 18.425 -99.200 -91.000 TRP 126 1.040 107.279 114.007 25.202 -99.200 -91.000 TRP6 126 1.020 107.629 116.020 26.388 -99.200 -91.000 PHE 133 1.000 112.162 128.756 25.797 -99.200 -91.000 TRP 153 1.040 107.691 134.344 31.359 -99.200 -91.000 TRP6 153 1.020 106.968 132.686 29.830 -99.200 -91.000 TYR 157 0.840 109.062 128.488 32.106 -99.200 -91.000 TYR 163 0.840 98.692 121.666 34.807 -99.200 -91.000 PHE 164 1.000 104.700 118.349 29.472 -99.200 -91.000 PHE 171 1.000 117.501 108.901 33.728 -99.200 -91.000 HIS 177 0.900 123.208 112.124 35.452 -99.200 -91.000 TYR 188 0.840 133.370 122.979 30.004 -99.200 -91.000 PHE 194 1.000 128.735 120.939 32.166 -99.200 -91.000 PHE 208 1.000 108.313 101.211 32.825 -99.200 -91.000 TRP 211 1.040 110.701 107.520 29.360 -99.200 -91.000 TRP6 211 1.020 112.430 109.027 29.890 -99.200 -91.000 PHE 218 1.000 91.401 115.899 30.489 -99.200 -91.000 PHE 233 1.000 88.091 115.445 26.952 -99.200 -91.000 PHE 236 1.000 83.220 113.923 19.998 -99.200 -91.000 HIS 257 0.900 83.233 121.750 7.186 -99.200 -91.000 HIS 259 0.900 86.070 114.252 5.783 -99.200 -91.000 PHE 267 1.000 78.490 115.487 11.800 -99.200 -91.000 TYR 274 0.840 84.383 128.134 17.984 -99.200 -91.000 HIS 282 0.900 99.145 119.619 9.932 -99.200 -91.000 PHE 292 1.000 91.657 133.873 11.127 -99.200 -91.000 TYR 313 0.840 108.306 138.778 11.351 -99.200 -91.000 PHE 321 1.000 123.996 112.100 16.859 -99.200 -91.000 TYR 349 0.840 138.258 89.108 39.642 -99.200 -91.000 TYR 353 0.840 132.659 99.124 48.509 -99.200 -91.000 HIS 362 0.900 134.154 106.883 41.893 -99.200 -91.000 TRP 365 1.040 125.371 106.286 45.453 -99.200 -91.000 TRP6 365 1.020 125.652 106.303 43.116 -99.200 -91.000 TRP 366 1.040 131.009 104.616 41.354 -99.200 -91.000 TRP6 366 1.020 130.803 106.524 39.964 -99.200 -91.000 HIS 373 0.900 129.446 94.452 35.529 -99.200 -91.000 HIS 377 0.900 127.147 89.699 35.268 -99.200 -91.000 PHE 386 1.000 126.734 92.921 31.664 -99.200 -91.000 PHE 397 1.000 120.515 130.524 25.045 -99.200 -91.000 HIS 401 0.900 127.046 127.929 28.543 -99.200 -91.000 TRP 403 1.040 126.124 126.090 22.811 -99.200 -91.000 TRP6 403 1.020 127.353 127.851 21.835 -99.200 -91.000 HIS 404 0.900 118.715 122.095 26.263 -99.200 -91.000 HIS 408 0.900 120.053 113.025 25.100 -99.200 -91.000 PHE 412 1.000 122.370 106.647 16.438 -99.200 -91.000 TYR 414 0.840 124.091 102.983 18.874 -99.200 -91.000 TRP 429 1.040 128.645 113.996 23.457 -99.200 -91.000 TRP6 429 1.020 129.476 115.371 25.184 -99.200 -91.000 PHE 431 1.000 126.827 120.829 22.893 -99.200 -91.000 PHE 432 1.000 118.575 120.088 21.153 -99.200 -91.000 TRP 444 1.040 105.038 129.702 0.625 -99.200 -91.000 TRP6 444 1.020 104.096 128.866 -1.397 -99.200 -91.000 PHE 445 1.000 99.945 126.321 5.346 -99.200 -91.000 TYR 453 0.840 94.786 113.208 6.920 -99.200 -91.000 PHE 460 1.000 108.399 124.144 6.554 -99.200 -91.000 PHE 462 1.000 114.625 128.305 8.556 -99.200 -91.000 PHE 464 1.000 119.049 126.686 10.183 -99.200 -91.000 PHE 490 1.000 134.399 114.033 17.444 -99.200 -91.000 PHE 498 1.000 125.919 122.796 11.946 -99.200 -91.000 HIS 511 0.900 100.334 129.436 16.421 -99.200 -91.000 PHE 515 1.000 103.863 142.766 25.884 -99.200 -91.000 PHE 531 1.000 97.299 140.901 18.578 -99.200 -91.000 PHE 533 1.000 88.559 136.694 14.190 -99.200 -91.000 PHE 537 1.000 90.964 132.602 23.859 -99.200 -91.000 TYR 548 0.840 112.033 128.311 20.491 -99.200 -91.000 TYR 566 0.840 90.805 136.906 27.780 -99.200 -91.000 PHE 571 1.000 84.984 133.431 26.199 -99.200 -91.000 PHE 576 1.000 76.781 117.482 34.437 -99.200 -91.000