============================================================================= 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 14.711 86.843 14.164 -99.200 -91.000 TYR 10 0.840 7.405 86.975 6.598 -99.200 -91.000 HIS 14 0.900 0.830 83.394 4.708 -99.200 -91.000 HIS 15 0.900 -4.318 85.567 -1.173 -99.200 -91.000 PHE 20 1.000 9.763 91.646 8.128 -99.200 -91.000 TRP 35 1.040 0.120 86.329 10.867 -99.200 -91.000 TRP6 35 1.020 1.816 86.355 9.212 -99.200 -91.000 TRP 36 1.040 1.555 92.942 16.348 -99.200 -91.000 TRP6 36 1.020 3.177 94.133 17.607 -99.200 -91.000 TYR 48 0.840 -2.984 92.019 7.929 -99.200 -91.000 TYR 53 0.840 10.007 86.167 11.383 -99.200 -91.000 TRP 65 1.040 24.813 92.376 23.163 -99.200 -91.000 TRP6 65 1.020 23.372 93.154 24.866 -99.200 -91.000 PHE 66 1.000 17.609 90.810 26.573 -99.200 -91.000 PHE 67 1.000 19.813 84.628 22.215 -99.200 -91.000 PHE 89 1.000 28.644 87.496 24.254 -99.200 -91.000 TYR 101 0.840 17.516 92.717 32.030 -99.200 -91.000 TYR 108 0.840 36.556 71.046 27.005 -99.200 -91.000 HIS 118 0.900 23.411 79.325 33.118 -99.200 -91.000 TYR 119 0.840 29.839 83.728 35.172 -99.200 -91.000 PHE 129 1.000 21.958 97.012 33.662 -99.200 -91.000 TYR 130 0.840 26.933 94.726 41.459 -99.200 -91.000 PHE 137 1.000 31.074 96.504 33.303 -99.200 -91.000 HIS 146 0.900 35.593 94.435 32.126 -99.200 -91.000 TYR 147 0.840 32.690 90.937 32.981 -99.200 -91.000 TRP 171 1.040 -2.267 78.117 9.798 -99.200 -91.000 TRP6 171 1.020 -1.186 76.500 8.429 -99.200 -91.000 TRP 176 1.040 -9.579 76.107 14.245 -99.200 -91.000 TRP6 176 1.020 -7.923 74.531 14.878 -99.200 -91.000 PHE 194 1.000 -8.115 54.221 16.373 -99.200 -91.000 TRP 198 1.040 -1.507 60.930 3.703 -99.200 -91.000 TRP6 198 1.020 -1.053 60.241 1.480 -99.200 -91.000 TYR 202 0.840 -2.401 76.738 4.268 -99.200 -91.000 HIS 205 0.900 5.283 80.039 -1.828 -99.200 -91.000 PHE 223 1.000 -11.013 64.458 15.723 -99.200 -91.000 HIS 235 0.900 5.158 74.107 27.077 -99.200 -91.000 HIS 242 0.900 1.148 75.300 12.225 -99.200 -91.000 TYR 251 0.840 -7.533 65.242 4.738 -99.200 -91.000 PHE 256 1.000 7.618 66.673 7.678 -99.200 -91.000 PHE 265 1.000 17.277 61.155 16.660 -99.200 -91.000 PHE 282 1.000 17.194 63.403 22.429 -99.200 -91.000 PHE 292 1.000 0.867 73.852 28.539 -99.200 -91.000 TYR 298 0.840 -6.744 70.422 29.429 -99.200 -91.000 HIS 300 0.900 -0.316 62.196 25.127 -99.200 -91.000 PHE 321 1.000 -2.761 67.752 25.904 -99.200 -91.000 TRP 331 1.040 5.282 52.645 26.132 -99.200 -91.000 TRP6 331 1.020 4.978 50.915 24.537 -99.200 -91.000 PHE 339 1.000 -10.012 48.180 39.317 -99.200 -91.000 PHE 342 1.000 -6.535 55.174 30.714 -99.200 -91.000 TRP 349 1.040 3.275 52.305 34.717 -99.200 -91.000 TRP6 349 1.020 3.318 50.963 36.676 -99.200 -91.000 PHE 351 1.000 9.149 61.329 31.779 -99.200 -91.000 TYR 361 0.840 21.012 54.521 22.530 -99.200 -91.000 TYR 366 0.840 7.034 45.787 31.227 -99.200 -91.000 TYR 382 0.840 9.738 41.887 35.818 -99.200 -91.000 TYR 395 0.840 16.141 50.425 37.701 -99.200 -91.000 TRP 402 1.040 8.029 52.236 35.755 -99.200 -91.000 TRP6 402 1.020 10.114 51.175 35.367 -99.200 -91.000 PHE 412 1.000 4.462 63.632 33.833 -99.200 -91.000 TYR 414 0.840 11.398 65.190 42.475 -99.200 -91.000 PHE 422 1.000 20.455 62.070 36.289 -99.200 -91.000 TYR 423 0.840 24.669 64.246 33.366 -99.200 -91.000