============================================================================= 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 15.152 86.627 13.717 -99.200 -91.000 TYR 10 0.840 7.648 86.931 6.331 -99.200 -91.000 HIS 14 0.900 0.651 83.279 4.403 -99.200 -91.000 HIS 15 0.900 -4.156 85.571 -1.561 -99.200 -91.000 PHE 20 1.000 9.881 91.732 7.936 -99.200 -91.000 TRP 35 1.040 0.203 86.323 10.704 -99.200 -91.000 TRP6 35 1.020 1.914 86.575 9.094 -99.200 -91.000 TRP 36 1.040 1.481 92.769 16.184 -99.200 -91.000 TRP6 36 1.020 2.953 94.008 17.592 -99.200 -91.000 TYR 48 0.840 -2.495 92.001 7.727 -99.200 -91.000 TYR 53 0.840 10.098 85.825 11.215 -99.200 -91.000 TRP 65 1.040 24.678 91.970 23.146 -99.200 -91.000 TRP6 65 1.020 23.221 92.930 24.756 -99.200 -91.000 PHE 66 1.000 17.201 90.687 26.409 -99.200 -91.000 PHE 67 1.000 19.634 84.822 22.289 -99.200 -91.000 PHE 89 1.000 28.062 87.206 24.484 -99.200 -91.000 TYR 101 0.840 17.426 92.576 31.988 -99.200 -91.000 TYR 108 0.840 36.090 70.687 27.041 -99.200 -91.000 HIS 118 0.900 22.947 79.128 33.170 -99.200 -91.000 TYR 119 0.840 29.283 83.717 35.702 -99.200 -91.000 PHE 129 1.000 21.955 97.085 33.444 -99.200 -91.000 TYR 130 0.840 26.572 94.809 41.322 -99.200 -91.000 PHE 137 1.000 31.077 96.566 33.215 -99.200 -91.000 HIS 146 0.900 35.661 94.238 32.076 -99.200 -91.000 TYR 147 0.840 32.556 90.651 32.983 -99.200 -91.000 TRP 171 1.040 -2.359 78.270 10.041 -99.200 -91.000 TRP6 171 1.020 -1.492 76.573 8.651 -99.200 -91.000 TRP 176 1.040 -9.689 76.223 14.257 -99.200 -91.000 TRP6 176 1.020 -7.822 74.960 14.947 -99.200 -91.000 PHE 194 1.000 -8.547 54.351 16.568 -99.200 -91.000 TRP 198 1.040 -1.680 60.875 3.770 -99.200 -91.000 TRP6 198 1.020 -1.294 60.242 1.544 -99.200 -91.000 TYR 202 0.840 -2.589 76.702 4.372 -99.200 -91.000 HIS 205 0.900 4.949 80.006 -1.846 -99.200 -91.000 PHE 223 1.000 -11.447 64.708 15.902 -99.200 -91.000 HIS 235 0.900 4.758 74.101 27.379 -99.200 -91.000 HIS 242 0.900 0.995 75.304 12.268 -99.200 -91.000 TYR 251 0.840 -7.893 65.411 4.796 -99.200 -91.000 PHE 256 1.000 7.487 66.660 8.009 -99.200 -91.000 PHE 265 1.000 16.994 61.082 16.952 -99.200 -91.000 PHE 282 1.000 16.735 63.456 22.810 -99.200 -91.000 PHE 292 1.000 0.357 73.893 28.933 -99.200 -91.000 TYR 298 0.840 -7.288 70.312 29.708 -99.200 -91.000 HIS 300 0.900 -0.690 62.174 25.527 -99.200 -91.000 PHE 321 1.000 -3.268 67.753 26.004 -99.200 -91.000 TRP 331 1.040 4.691 52.725 26.337 -99.200 -91.000 TRP6 331 1.020 4.593 50.947 24.802 -99.200 -91.000 PHE 339 1.000 -10.407 47.965 39.529 -99.200 -91.000 PHE 342 1.000 -6.870 55.046 30.734 -99.200 -91.000 TRP 349 1.040 2.810 52.276 34.760 -99.200 -91.000 TRP6 349 1.020 2.898 50.958 36.719 -99.200 -91.000 PHE 351 1.000 8.566 61.176 32.102 -99.200 -91.000 TYR 361 0.840 20.295 54.261 22.711 -99.200 -91.000 TYR 366 0.840 6.357 45.522 31.269 -99.200 -91.000 TYR 382 0.840 9.147 41.645 36.047 -99.200 -91.000 TYR 395 0.840 15.691 50.228 38.101 -99.200 -91.000 TRP 402 1.040 7.249 52.152 35.952 -99.200 -91.000 TRP6 402 1.020 9.334 51.226 35.427 -99.200 -91.000 PHE 412 1.000 3.782 63.749 34.059 -99.200 -91.000 TYR 414 0.840 10.794 65.287 42.852 -99.200 -91.000 PHE 422 1.000 19.949 61.999 36.425 -99.200 -91.000 TYR 423 0.840 23.986 64.234 33.570 -99.200 -91.000