============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. PHE 5 1.000 16.814 -18.375 -9.401 -99.200 -91.000 TYR 9 0.840 13.995 -13.840 -5.077 -99.200 -91.000 PHE 22 1.000 12.322 7.101 -15.864 -99.200 -91.000 PHE 24 1.000 10.342 0.778 -17.263 -99.200 -91.000 TRP 25 1.040 13.607 -6.172 -13.815 -99.200 -91.000 TRP6 25 1.020 11.987 -5.840 -12.123 -99.200 -91.000 TYR 29 0.840 20.473 -5.601 -20.107 -99.200 -91.000 PHE 30 1.000 15.362 -1.420 -11.392 -99.200 -91.000 PHE 33 1.000 17.065 10.028 -12.567 -99.200 -91.000 PHE 34 1.000 20.299 7.216 -9.718 -99.200 -91.000 PHE 40 1.000 21.771 12.493 -21.544 -99.200 -91.000 PHE 41 1.000 25.440 11.308 -17.620 -99.200 -91.000 PHE 43 1.000 22.735 7.907 -28.713 -99.200 -91.000 TYR 51 0.840 31.813 15.047 -35.344 -99.200 -91.000 TRP 59 1.040 37.098 5.360 -39.713 -99.200 -91.000 TRP6 59 1.020 35.827 6.143 -37.874 -99.200 -91.000 PHE 62 1.000 43.872 -3.989 -30.973 -99.200 -91.000 TYR 73 0.840 43.857 25.177 -25.242 -99.200 -91.000 PHE 85 1.000 34.755 16.318 -30.759 -99.200 -91.000 TRP 86 1.040 40.510 13.279 -22.459 -99.200 -91.000 TRP6 86 1.020 40.441 14.579 -20.485 -99.200 -91.000 PHE 97 1.000 33.238 5.137 -15.876 -99.200 -91.000 TRP 100 1.040 26.972 -0.470 -14.040 -99.200 -91.000 TRP6 100 1.020 25.577 -0.962 -15.887 -99.200 -91.000 TRP 115 1.040 22.168 -0.633 0.080 -99.200 -91.000 TRP6 115 1.020 21.787 1.667 0.504 -99.200 -91.000 HIS 116 0.900 27.917 -5.568 2.271 -99.200 -91.000 PHE 121 1.000 31.195 0.642 -10.776 -99.200 -91.000 PHE 126 1.000 39.737 7.748 -4.408 -99.200 -91.000 PHE 128 1.000 37.548 8.035 -15.481 -99.200 -91.000 PHE 134 1.000 39.366 13.420 -6.905 -99.200 -91.000 TRP 142 1.040 40.447 20.315 -17.136 -99.200 -91.000 TRP6 142 1.020 39.687 18.995 -15.330 -99.200 -91.000 HIS 144 0.900 49.833 18.085 -15.942 -99.200 -91.000 PHE 146 1.000 42.858 7.330 -18.332 -99.200 -91.000 TYR 148 0.840 39.010 9.232 -22.048 -99.200 -91.000 HIS 153 0.900 44.614 2.306 -21.721 -99.200 -91.000 TRP 156 1.040 48.664 9.813 -19.317 -99.200 -91.000 TRP6 156 1.020 48.051 8.774 -17.277 -99.200 -91.000 PHE 160 1.000 51.633 9.489 -13.803 -99.200 -91.000 TYR 162 0.840 60.366 3.994 -18.558 -99.200 -91.000 TYR 164 0.840 56.897 11.433 -11.493 -99.200 -91.000 TRP 167 1.040 54.630 4.236 -11.258 -99.200 -91.000 TRP6 167 1.020 54.028 6.500 -10.942 -99.200 -91.000 HIS 168 0.900 58.786 -1.810 -12.362 -99.200 -91.000 TYR 169 0.840 63.999 1.203 -7.718 -99.200 -91.000 HIS 173 0.900 53.513 0.604 -9.740 -99.200 -91.000 PHE 179 1.000 47.025 -4.440 -0.300 -99.200 -91.000 PHE 181 1.000 52.348 -9.097 -9.077 -99.200 -91.000 HIS 190 0.900 36.398 -18.356 -2.085 -99.200 -91.000 HIS 211 0.900 35.892 -33.324 4.519 -99.200 -91.000 TYR 215 0.840 44.164 -27.673 0.412 -99.200 -91.000 PHE 216 1.000 44.006 -22.784 1.441 -99.200 -91.000 TYR 222 0.840 44.124 -18.157 10.139 -99.200 -91.000 HIS 230 0.900 33.242 -15.732 0.106 -99.200 -91.000 PHE 235 1.000 42.213 -5.057 3.928 -99.200 -91.000 PHE 241 1.000 42.118 0.294 -9.303 -99.200 -91.000 PHE 246 1.000 46.768 7.331 0.451 -99.200 -91.000 PHE 254 1.000 50.931 16.261 -1.968 -99.200 -91.000 TRP 255 1.040 59.761 11.933 -5.279 -99.200 -91.000 TRP6 255 1.020 61.164 12.594 -3.490 -99.200 -91.000 TRP 259 1.040 57.854 7.672 -7.605 -99.200 -91.000 TRP6 259 1.020 57.353 8.507 -5.444 -99.200 -91.000 TRP 262 1.040 59.883 8.904 -1.016 -99.200 -91.000 TRP6 262 1.020 59.400 6.905 0.153 -99.200 -91.000 TRP 263 1.040 62.387 3.502 -1.985 -99.200 -91.000 TRP6 263 1.020 61.338 2.326 -0.224 -99.200 -91.000 TRP 265 1.040 62.457 6.652 3.244 -99.200 -91.000 TRP6 265 1.020 62.343 5.308 5.193 -99.200 -91.000 TRP 266 1.040 66.817 1.828 4.532 -99.200 -91.000 TRP6 266 1.020 65.844 0.767 6.409 -99.200 -91.000 PHE 271 1.000 73.944 4.058 13.865 -99.200 -91.000 TRP 272 1.040 71.986 3.489 7.306 -99.200 -91.000 TRP6 272 1.020 70.279 2.061 8.109 -99.200 -91.000