============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 8 0.840 25.494 50.385 71.413 -99.200 -91.000 TYR 10 0.840 21.054 50.074 81.118 -99.200 -91.000 HIS 14 0.900 15.240 53.456 85.191 -99.200 -91.000 HIS 15 0.900 12.962 51.434 92.529 -99.200 -91.000 PHE 20 1.000 22.726 45.146 79.055 -99.200 -91.000 TRP 35 1.040 12.356 50.338 79.617 -99.200 -91.000 TRP6 35 1.020 14.542 50.152 80.496 -99.200 -91.000 TRP 36 1.040 11.895 43.936 74.121 -99.200 -91.000 TRP6 36 1.020 12.936 42.817 72.306 -99.200 -91.000 TYR 48 0.840 10.940 44.653 83.580 -99.200 -91.000 TYR 53 0.840 21.832 50.877 75.645 -99.200 -91.000 TRP 65 1.040 31.318 44.855 59.465 -99.200 -91.000 TRP6 65 1.020 29.410 43.762 58.563 -99.200 -91.000 PHE 66 1.000 23.008 46.107 58.690 -99.200 -91.000 PHE 67 1.000 26.960 51.973 61.953 -99.200 -91.000 PHE 89 1.000 33.887 49.671 56.889 -99.200 -91.000 TYR 101 0.840 21.405 44.107 53.658 -99.200 -91.000 TYR 108 0.840 40.645 66.015 51.248 -99.200 -91.000 HIS 118 0.900 25.955 57.503 50.596 -99.200 -91.000 TYR 119 0.840 31.326 53.004 46.177 -99.200 -91.000 PHE 129 1.000 24.882 39.831 50.805 -99.200 -91.000 TYR 130 0.840 26.609 42.066 41.727 -99.200 -91.000 PHE 137 1.000 33.660 40.327 47.581 -99.200 -91.000 HIS 146 0.900 38.085 41.982 47.423 -99.200 -91.000 TYR 147 0.840 35.113 45.982 47.555 -99.200 -91.000 TRP 171 1.040 9.967 58.548 81.009 -99.200 -91.000 TRP6 171 1.020 11.416 60.112 82.031 -99.200 -91.000 TRP 176 1.040 1.736 60.179 79.608 -99.200 -91.000 TRP6 176 1.020 3.101 61.637 78.354 -99.200 -91.000 PHE 194 1.000 1.646 82.417 76.805 -99.200 -91.000 TRP 198 1.040 12.249 75.893 86.487 -99.200 -91.000 TRP6 198 1.020 13.410 76.627 88.406 -99.200 -91.000 TYR 202 0.840 11.890 60.142 86.399 -99.200 -91.000 HIS 205 0.900 21.210 56.994 89.826 -99.200 -91.000 PHE 223 1.000 -1.079 71.373 79.067 -99.200 -91.000 HIS 235 0.900 10.663 62.422 62.470 -99.200 -91.000 HIS 242 0.900 12.176 61.369 77.775 -99.200 -91.000 TYR 251 0.840 6.131 71.453 87.810 -99.200 -91.000 PHE 256 1.000 19.612 70.209 79.581 -99.200 -91.000 PHE 265 1.000 25.630 75.787 67.949 -99.200 -91.000 PHE 282 1.000 23.342 73.476 62.310 -99.200 -91.000 PHE 292 1.000 6.032 62.524 62.237 -99.200 -91.000 TYR 298 0.840 -1.402 66.304 64.064 -99.200 -91.000 HIS 300 0.900 5.991 74.305 65.818 -99.200 -91.000 PHE 321 1.000 3.576 68.706 66.282 -99.200 -91.000 TRP 331 1.040 10.739 83.968 63.241 -99.200 -91.000 TRP6 331 1.020 10.997 85.744 64.775 -99.200 -91.000 PHE 339 1.000 -7.355 88.069 55.197 -99.200 -91.000 PHE 342 1.000 -1.333 81.051 62.787 -99.200 -91.000 TRP 349 1.040 5.954 84.190 55.788 -99.200 -91.000 TRP6 349 1.020 5.559 85.550 53.912 -99.200 -91.000 PHE 351 1.000 12.628 75.391 56.402 -99.200 -91.000 TYR 361 0.840 26.689 82.672 61.233 -99.200 -91.000 TYR 366 0.840 10.518 90.891 57.601 -99.200 -91.000 TYR 382 0.840 11.429 94.867 52.515 -99.200 -91.000 TYR 395 0.840 17.020 86.422 48.340 -99.200 -91.000 TRP 402 1.040 9.955 84.318 53.134 -99.200 -91.000 TRP6 402 1.020 12.116 85.266 53.007 -99.200 -91.000 PHE 412 1.000 7.535 72.657 56.121 -99.200 -91.000 TYR 414 0.840 11.099 71.190 45.602 -99.200 -91.000 PHE 422 1.000 21.998 74.643 48.629 -99.200 -91.000 TYR 423 0.840 26.647 72.713 49.841 -99.200 -91.000