============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 12 0.900 125.096 70.761 -0.658 -99.200 -91.000 PHE 18 1.000 124.501 72.645 7.222 -99.200 -91.000 TYR 19 0.840 118.340 78.187 10.663 -99.200 -91.000 TRP 33 1.040 95.892 72.307 16.287 -99.200 -91.000 TRP6 33 1.020 96.876 73.766 17.874 -99.200 -91.000 PHE 37 1.000 95.087 71.898 21.481 -99.200 -91.000 HIS 43 0.900 93.088 81.522 11.651 -99.200 -91.000 TYR 44 0.840 103.546 79.149 11.510 -99.200 -91.000 PHE 65 1.000 99.118 80.370 6.435 -99.200 -91.000 PHE 88 1.000 97.047 93.521 10.075 -99.200 -91.000 HIS 90 0.900 100.653 94.273 16.327 -99.200 -91.000 PHE 100 1.000 98.910 94.868 1.542 -99.200 -91.000 PHE 111 1.000 88.215 95.777 19.653 -99.200 -91.000 PHE 115 1.000 92.827 107.483 21.121 -99.200 -91.000 HIS 121 0.900 83.266 104.990 11.800 -99.200 -91.000 TYR 123 0.840 92.148 105.725 7.686 -99.200 -91.000 HIS 124 0.900 89.431 96.126 6.759 -99.200 -91.000 PHE 148 1.000 100.862 93.924 21.800 -99.200 -91.000 HIS 157 0.900 84.865 103.264 26.500 -99.200 -91.000 TYR 161 0.840 84.770 104.671 20.533 -99.200 -91.000 PHE 174 1.000 92.991 82.897 26.031 -99.200 -91.000 HIS 175 0.900 100.218 84.361 22.956 -99.200 -91.000 TYR 186 0.840 97.295 78.292 27.229 -99.200 -91.000 TYR 187 0.840 89.100 75.681 33.824 -99.200 -91.000 PHE 197 1.000 80.934 84.293 22.799 -99.200 -91.000 HIS 205 0.900 79.480 94.414 19.396 -99.200 -91.000 TYR 208 0.840 81.098 84.523 14.042 -99.200 -91.000 HIS 217 0.900 107.547 75.457 24.613 -99.200 -91.000 TYR 228 0.840 92.742 72.448 33.760 -99.200 -91.000 PHE 236 1.000 84.634 78.161 32.144 -99.200 -91.000 PHE 237 1.000 83.848 80.554 25.069 -99.200 -91.000 PHE 251 1.000 101.542 71.690 18.882 -99.200 -91.000 PHE 252 1.000 101.014 73.503 14.174 -99.200 -91.000 HIS 255 0.900 110.054 69.899 18.719 -99.200 -91.000 TYR 256 0.840 110.385 73.794 8.640 -99.200 -91.000 TYR 273 0.840 139.710 71.883 26.690 -99.200 -91.000 TYR 275 0.840 135.684 74.242 21.884 -99.200 -91.000 PHE 276 1.000 135.611 83.234 20.248 -99.200 -91.000 PHE 277 1.000 130.438 76.517 18.179 -99.200 -91.000 TYR 282 0.840 124.323 91.048 18.690 -99.200 -91.000 PHE 285 1.000 122.737 79.259 18.047 -99.200 -91.000 PHE 290 1.000 115.760 89.675 22.533 -99.200 -91.000 TYR 309 0.840 130.813 64.406 27.113 -99.200 -91.000 TYR 315 0.840 133.211 83.123 24.546 -99.200 -91.000 HIS 327 0.900 127.241 83.076 29.385 -99.200 -91.000 HIS 335 0.900 139.998 68.427 17.992 -99.200 -91.000 TRP 339 1.040 130.741 71.522 9.474 -99.200 -91.000 TRP6 339 1.020 129.458 73.453 8.988 -99.200 -91.000 TYR 341 0.840 122.431 67.575 15.031 -99.200 -91.000 PHE 342 1.000 123.876 74.719 19.217 -99.200 -91.000 TRP 345 1.040 118.389 77.377 17.115 -99.200 -91.000 TRP6 345 1.020 118.383 77.211 19.481 -99.200 -91.000 TYR 348 0.840 108.855 83.139 18.365 -99.200 -91.000 PHE 356 1.000 126.709 94.290 15.995 -99.200 -91.000 PHE 359 1.000 131.099 87.593 11.548 -99.200 -91.000 TYR 362 0.840 119.426 81.926 7.487 -99.200 -91.000 TYR 365 0.840 122.158 72.748 2.359 -99.200 -91.000 TYR 366 0.840 113.757 74.066 2.515 -99.200 -91.000