============================================================================= 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 50.314 -19.473 11.095 -99.200 -91.000 PHE 16 1.000 50.799 -10.517 6.575 -99.200 -91.000 TRP 17 1.040 50.808 -17.216 2.337 -99.200 -91.000 TRP6 17 1.020 49.227 -18.763 1.499 -99.200 -91.000 HIS 22 0.900 41.787 -16.450 -1.216 -99.200 -91.000 TRP 23 1.040 44.420 -7.044 -4.867 -99.200 -91.000 TRP6 23 1.020 44.769 -5.971 -2.790 -99.200 -91.000 PHE 29 1.000 34.707 -4.261 2.377 -99.200 -91.000 TYR 41 0.840 54.179 0.937 7.984 -99.200 -91.000 TRP 48 1.040 45.011 4.048 22.673 -99.200 -91.000 TRP6 48 1.020 46.972 5.356 22.843 -99.200 -91.000 TYR 57 0.840 30.638 3.312 15.894 -99.200 -91.000 TYR 71 0.840 41.148 -11.758 17.095 -99.200 -91.000 PHE 76 1.000 44.915 -6.799 9.110 -99.200 -91.000 HIS 103 0.900 47.673 -2.436 9.710 -99.200 -91.000 PHE 113 1.000 36.713 0.922 2.572 -99.200 -91.000 TRP 114 1.040 39.507 5.732 -2.837 -99.200 -91.000 TRP6 114 1.020 40.373 6.587 -0.810 -99.200 -91.000 TYR 122 0.840 47.398 7.142 8.077 -99.200 -91.000 TYR 134 0.840 55.695 -4.055 10.669 -99.200 -91.000 TYR 135 0.840 63.697 -7.336 15.971 -99.200 -91.000 TYR 136 0.840 61.277 -6.220 20.522 -99.200 -91.000 PHE 137 1.000 51.986 -7.688 14.925 -99.200 -91.000 TYR 138 0.840 58.080 -8.510 9.787 -99.200 -91.000 HIS 144 0.900 53.912 -9.948 10.585 -99.200 -91.000 TRP 150 1.040 67.734 -3.064 16.036 -99.200 -91.000 TRP6 150 1.020 65.640 -2.074 15.547 -99.200 -91.000 PHE 153 1.000 61.451 -5.497 11.149 -99.200 -91.000 PHE 157 1.000 60.185 1.049 9.418 -99.200 -91.000 PHE 164 1.000 49.449 -4.636 5.444 -99.200 -91.000 TRP 167 1.040 56.105 5.191 9.338 -99.200 -91.000 TRP6 167 1.020 57.096 7.327 9.129 -99.200 -91.000 TYR 168 0.840 60.961 5.862 5.624 -99.200 -91.000 HIS 170 0.900 50.260 3.062 5.266 -99.200 -91.000 TRP 174 1.040 46.736 5.906 3.931 -99.200 -91.000 TRP6 174 1.020 44.391 5.958 3.671 -99.200 -91.000 TRP 175 1.040 50.198 15.593 5.524 -99.200 -91.000 TRP6 175 1.020 49.183 16.267 7.553 -99.200 -91.000 TYR 181 0.840 37.888 10.497 -1.460 -99.200 -91.000 TYR 185 0.840 48.003 11.731 8.863 -99.200 -91.000 PHE 187 1.000 50.493 13.370 13.472 -99.200 -91.000 TYR 188 0.840 51.412 5.162 20.360 -99.200 -91.000 PHE 205 1.000 36.533 12.267 10.768 -99.200 -91.000 TYR 220 0.840 39.485 2.671 34.355 -99.200 -91.000 HIS 221 0.900 36.102 0.893 31.044 -99.200 -91.000 PHE 224 1.000 50.415 -0.934 27.406 -99.200 -91.000 TYR 235 0.840 45.084 -8.387 18.181 -99.200 -91.000 HIS 245 0.900 49.769 -12.527 22.855 -99.200 -91.000 PHE 250 1.000 48.582 -6.357 19.212 -99.200 -91.000 TRP 259 1.040 63.133 7.038 19.650 -99.200 -91.000 TRP6 259 1.020 65.330 7.898 19.536 -99.200 -91.000 PHE 263 1.000 66.177 3.145 15.650 -99.200 -91.000 TYR 268 0.840 69.035 9.694 16.802 -99.200 -91.000 PHE 271 1.000 64.570 5.593 11.009 -99.200 -91.000 TYR 275 0.840 61.643 10.977 9.473 -99.200 -91.000 PHE 286 1.000 55.042 11.318 11.804 -99.200 -91.000