============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. HIS 1 0.900 168.810 27.501 2.674 -99.200 -91.000 PHE 5 1.000 177.442 33.387 -5.856 -99.200 -91.000 PHE 8 1.000 177.648 32.789 -15.976 -99.200 -91.000 TRP 10 1.040 178.916 40.179 -21.854 -99.200 -91.000 TRP6 10 1.020 177.739 38.271 -22.614 -99.200 -91.000 TRP 13 1.040 184.974 36.908 -22.331 -99.200 -91.000 TRP6 13 1.020 186.840 37.338 -23.720 -99.200 -91.000 TRP 19 1.040 184.394 32.322 -13.661 -99.200 -91.000 TRP6 19 1.020 184.693 34.516 -12.828 -99.200 -91.000 TYR 20 0.840 185.010 26.387 -15.829 -99.200 -91.000 HIS 37 0.900 170.384 23.921 -5.901 -99.200 -91.000 TRP 39 1.040 173.622 30.153 -14.586 -99.200 -91.000 TRP6 39 1.020 172.362 32.155 -14.715 -99.200 -91.000 HIS 45 0.900 183.761 25.694 -30.830 -99.200 -91.000 TYR 52 0.840 175.398 32.688 -22.651 -99.200 -91.000 TYR 58 0.840 179.322 14.699 -26.539 -99.200 -91.000 TYR 65 0.840 182.903 31.145 -19.466 -99.200 -91.000 HIS 79 0.900 178.857 17.733 -7.113 -99.200 -91.000 HIS 93 0.900 171.476 30.307 -30.141 -99.200 -91.000 TYR 98 0.840 183.976 20.375 -39.607 -99.200 -91.000 TYR 105 0.840 181.370 28.080 -42.783 -99.200 -91.000 PHE 108 1.000 174.864 22.283 -37.034 -99.200 -91.000 TRP 119 1.040 172.745 16.826 -34.725 -99.200 -91.000 TRP6 119 1.020 172.101 18.560 -33.253 -99.200 -91.000 HIS 122 0.900 166.147 15.878 -41.787 -99.200 -91.000 TYR 131 0.840 173.035 29.806 -40.961 -99.200 -91.000 PHE 144 1.000 171.728 33.886 -31.293 -99.200 -91.000 HIS 152 0.900 165.897 22.012 -29.790 -99.200 -91.000 TRP 164 1.040 176.569 17.920 -24.658 -99.200 -91.000 TRP6 164 1.020 175.302 19.879 -24.259 -99.200 -91.000 TRP 167 1.040 180.242 13.109 -21.743 -99.200 -91.000 TRP6 167 1.020 181.106 15.272 -22.159 -99.200 -91.000 PHE 174 1.000 177.944 21.599 -15.327 -99.200 -91.000 TRP 177 1.040 169.687 19.893 -17.459 -99.200 -91.000 TRP6 177 1.020 171.953 19.227 -17.455 -99.200 -91.000 PHE 181 1.000 165.975 33.130 -27.848 -99.200 -91.000 TYR 185 0.840 164.390 25.317 -26.175 -99.200 -91.000 TYR 193 0.840 165.954 18.622 -25.742 -99.200 -91.000 TRP 207 1.040 163.690 39.488 -20.464 -99.200 -91.000 TRP6 207 1.020 165.956 40.177 -20.440 -99.200 -91.000 TYR 220 0.840 148.925 47.492 -9.334 -99.200 -91.000 HIS 225 0.900 156.752 39.655 -17.924 -99.200 -91.000 TRP 232 1.040 158.421 27.685 -20.989 -99.200 -91.000 TRP6 232 1.020 159.704 26.452 -19.429 -99.200 -91.000 PHE 246 1.000 166.938 32.312 -14.207 -99.200 -91.000 PHE 248 1.000 164.074 37.363 -17.216 -99.200 -91.000 TRP 263 1.040 152.801 53.215 -5.748 -99.200 -91.000 TRP6 263 1.020 152.259 52.585 -7.962 -99.200 -91.000 TRP 278 1.040 148.871 34.800 -10.047 -99.200 -91.000 TRP6 278 1.020 148.575 35.299 -12.339 -99.200 -91.000 TRP 279 1.040 153.401 26.770 -9.613 -99.200 -91.000 TRP6 279 1.020 152.786 25.877 -11.715 -99.200 -91.000 PHE 286 1.000 166.389 37.996 -12.614 -99.200 -91.000 HIS 290 0.900 174.051 36.050 -18.334 -99.200 -91.000 TRP 299 1.040 164.394 46.009 -17.335 -99.200 -91.000 TRP6 299 1.020 162.921 44.162 -17.190 -99.200 -91.000 PHE 301 1.000 166.815 46.322 -7.655 -99.200 -91.000 TYR 310 0.840 171.209 40.568 -3.908 -99.200 -91.000 TYR 312 0.840 160.171 41.580 -3.112 -99.200 -91.000 HIS 316 0.900 159.196 39.233 0.325 -99.200 -91.000 PHE 323 1.000 175.703 39.465 -11.655 -99.200 -91.000 TYR 324 0.840 182.050 36.479 -8.897 -99.200 -91.000 HIS 326 0.900 174.298 42.697 -7.478 -99.200 -91.000 PHE 327 1.000 178.711 36.169 -1.167 -99.200 -91.000 PHE 328 1.000 182.684 35.488 -3.792 -99.200 -91.000 TRP 330 1.040 178.538 45.698 -7.109 -99.200 -91.000 TRP6 330 1.020 176.605 47.061 -7.180 -99.200 -91.000 PHE 332 1.000 175.815 46.160 -1.507 -99.200 -91.000 HIS 359 0.900 149.442 47.709 -0.053 -99.200 -91.000 TYR 364 0.840 156.807 44.513 0.283 -99.200 -91.000 TYR 380 0.840 165.039 55.190 11.149 -99.200 -91.000 PHE 390 1.000 157.800 39.188 13.983 -99.200 -91.000 HIS 395 0.900 170.809 47.847 11.341 -99.200 -91.000 TYR 399 0.840 169.197 45.767 4.269 -99.200 -91.000 TRP 402 1.040 161.886 44.479 13.104 -99.200 -91.000 TRP6 402 1.020 161.714 45.658 11.061 -99.200 -91.000