============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 8 0.840 51.777 12.722 -3.704 -99.200 -91.000 PHE 23 1.000 88.737 16.434 -8.716 -99.200 -91.000 PHE 34 1.000 78.108 13.864 3.404 -99.200 -91.000 PHE 35 1.000 71.632 9.543 1.460 -99.200 -91.000 TYR 38 0.840 70.957 12.467 15.478 -99.200 -91.000 HIS 40 0.900 66.207 15.416 16.327 -99.200 -91.000 PHE 43 1.000 62.279 18.820 7.078 -99.200 -91.000 PHE 50 1.000 50.720 15.899 2.820 -99.200 -91.000 TYR 52 0.840 56.994 19.132 -1.561 -99.200 -91.000 TYR 60 0.840 74.054 18.004 -4.929 -99.200 -91.000 TYR 61 0.840 76.775 22.215 2.190 -99.200 -91.000 PHE 70 1.000 67.262 24.502 -0.241 -99.200 -91.000 TYR 74 0.840 58.018 19.222 -6.801 -99.200 -91.000 PHE 82 1.000 43.883 19.911 -10.187 -99.200 -91.000 PHE 102 1.000 69.610 29.378 -0.951 -99.200 -91.000 PHE 109 1.000 78.008 23.123 -6.128 -99.200 -91.000 PHE 119 1.000 88.480 27.173 1.747 -99.200 -91.000 PHE 122 1.000 88.262 30.508 6.351 -99.200 -91.000 HIS 127 0.900 99.688 17.010 14.082 -99.200 -91.000 TYR 129 0.840 96.352 14.236 10.311 -99.200 -91.000 PHE 135 1.000 94.945 9.739 -0.242 -99.200 -91.000 PHE 137 1.000 93.890 13.668 5.565 -99.200 -91.000 TYR 140 0.840 95.452 25.560 8.620 -99.200 -91.000 PHE 149 1.000 86.115 30.345 11.411 -99.200 -91.000 TYR 152 0.840 84.832 27.141 6.485 -99.200 -91.000 HIS 153 0.900 80.557 28.792 13.021 -99.200 -91.000 PHE 159 1.000 77.794 19.644 5.857 -99.200 -91.000 TRP 162 1.040 72.117 18.424 7.593 -99.200 -91.000 TRP6 162 1.020 69.795 18.954 7.643 -99.200 -91.000 PHE 163 1.000 75.776 14.122 9.169 -99.200 -91.000 PHE 169 1.000 72.790 26.606 13.255 -99.200 -91.000 TRP 177 1.040 81.171 29.977 21.568 -99.200 -91.000 TRP6 177 1.020 80.915 27.672 22.029 -99.200 -91.000 HIS 178 0.900 90.062 29.530 22.338 -99.200 -91.000 TYR 179 0.840 84.839 29.691 16.265 -99.200 -91.000 PHE 180 1.000 91.124 24.322 18.814 -99.200 -91.000 PHE 183 1.000 90.373 23.823 6.170 -99.200 -91.000 TYR 186 0.840 90.709 19.262 -3.501 -99.200 -91.000 PHE 194 1.000 95.202 24.244 1.310 -99.200 -91.000 TYR 199 0.840 82.617 22.899 12.951 -99.200 -91.000 TYR 203 0.840 82.011 30.054 26.370 -99.200 -91.000 TYR 205 0.840 81.905 27.296 30.163 -99.200 -91.000 TYR 206 0.840 87.341 33.795 36.261 -99.200 -91.000 TYR 208 0.840 88.845 32.922 43.061 -99.200 -91.000 PHE 225 1.000 86.677 14.139 4.136 -99.200 -91.000 HIS 230 0.900 91.375 12.125 8.617 -99.200 -91.000 HIS 239 0.900 92.815 16.676 25.973 -99.200 -91.000 TYR 241 0.840 95.859 26.384 21.226 -99.200 -91.000 TYR 242 0.840 92.340 24.775 24.473 -99.200 -91.000 PHE 245 1.000 97.925 28.525 25.401 -99.200 -91.000 TYR 260 0.840 84.059 14.321 22.994 -99.200 -91.000 PHE 266 1.000 92.326 5.420 19.850 -99.200 -91.000 PHE 278 1.000 96.827 6.917 34.686 -99.200 -91.000 PHE 287 1.000 91.726 8.060 40.383 -99.200 -91.000 PHE 299 1.000 99.701 13.457 28.549 -99.200 -91.000 HIS 305 0.900 86.751 13.912 31.033 -99.200 -91.000 TYR 310 0.840 91.830 2.528 38.552 -99.200 -91.000