============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 3 1.000 108.072 0.262 59.331 -99.200 -91.000 HIS 4 0.900 110.146 6.546 55.878 -99.200 -91.000 TRP 8 1.040 104.910 -3.240 63.255 -99.200 -91.000 TRP6 8 1.020 103.953 -1.373 64.347 -99.200 -91.000 TYR 17 0.840 115.750 -23.484 65.426 -99.200 -91.000 HIS 32 0.900 115.916 -36.963 53.204 -99.200 -91.000 TYR 42 0.840 101.753 -21.449 53.250 -99.200 -91.000 HIS 44 0.900 103.658 -16.268 58.102 -99.200 -91.000 PHE 65 1.000 104.191 -17.914 40.685 -99.200 -91.000 PHE 105 1.000 101.026 -31.446 35.384 -99.200 -91.000 TRP 109 1.040 105.788 -29.323 30.868 -99.200 -91.000 TRP6 109 1.020 108.101 -29.508 31.325 -99.200 -91.000 TYR 117 0.840 118.056 -28.200 28.814 -99.200 -91.000 PHE 121 1.000 123.909 -25.274 33.344 -99.200 -91.000 HIS 124 0.900 118.500 -33.081 39.330 -99.200 -91.000 PHE 125 1.000 111.893 -32.758 34.164 -99.200 -91.000 HIS 126 0.900 110.785 -33.986 43.341 -99.200 -91.000 HIS 153 0.900 116.932 -34.350 27.105 -99.200 -91.000 HIS 155 0.900 122.035 -33.020 28.714 -99.200 -91.000 PHE 156 1.000 114.204 -33.613 29.653 -99.200 -91.000 TYR 162 0.840 104.601 -33.685 44.110 -99.200 -91.000 HIS 164 0.900 98.714 -31.457 48.876 -99.200 -91.000 PHE 165 1.000 98.085 -38.168 51.520 -99.200 -91.000 TYR 175 0.840 89.021 -38.655 48.434 -99.200 -91.000 PHE 176 1.000 95.770 -39.812 55.039 -99.200 -91.000 TYR 178 0.840 90.322 -43.521 46.598 -99.200 -91.000 TYR 180 0.840 99.772 -44.655 52.862 -99.200 -91.000 PHE 183 1.000 102.274 -41.678 46.512 -99.200 -91.000 HIS 185 0.900 97.016 -49.985 41.397 -99.200 -91.000 TRP 189 1.040 100.228 -47.973 37.613 -99.200 -91.000 TRP6 189 1.020 98.835 -46.063 37.486 -99.200 -91.000 HIS 198 0.900 107.671 -35.209 47.242 -99.200 -91.000 PHE 208 1.000 97.352 -40.655 60.105 -99.200 -91.000 PHE 213 1.000 105.211 -43.490 50.850 -99.200 -91.000 PHE 218 1.000 105.787 -28.666 59.472 -99.200 -91.000 TYR 223 0.840 104.520 -20.509 56.738 -99.200 -91.000 TYR 237 0.840 105.161 -30.072 66.897 -99.200 -91.000 PHE 243 1.000 101.331 -11.888 59.377 -99.200 -91.000 HIS 246 0.900 101.545 -5.931 66.542 -99.200 -91.000 HIS 251 0.900 92.247 13.189 64.176 -99.200 -91.000 PHE 263 1.000 84.858 6.391 51.385 -99.200 -91.000 TYR 267 0.840 79.391 4.143 64.823 -99.200 -91.000 TRP 274 1.040 86.838 10.530 74.113 -99.200 -91.000 TRP6 274 1.020 88.109 12.450 73.580 -99.200 -91.000 TYR 282 0.840 89.255 -1.050 50.327 -99.200 -91.000 TRP 286 1.040 91.640 -4.645 59.177 -99.200 -91.000 TRP6 286 1.020 92.349 -6.496 60.471 -99.200 -91.000 HIS 292 0.900 79.321 -4.689 61.044 -99.200 -91.000 PHE 293 1.000 88.138 -9.327 64.493 -99.200 -91.000 HIS 294 0.900 88.006 -8.574 69.139 -99.200 -91.000 HIS 346 0.900 84.141 -10.114 61.795 -99.200 -91.000 TYR 352 0.840 96.147 -23.806 54.741 -99.200 -91.000 TYR 360 0.840 101.816 -3.427 47.336 -99.200 -91.000 PHE 366 1.000 111.110 -10.992 58.166 -99.200 -91.000 PHE 367 1.000 110.224 -8.545 66.865 -99.200 -91.000 HIS 369 0.900 118.587 -16.805 68.138 -99.200 -91.000