============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TRP 12 1.040 28.879 -2.549 -13.800 -99.200 -91.000 TRP6 12 1.020 26.786 -2.690 -12.686 -99.200 -91.000 PHE 22 1.000 29.071 14.720 -3.173 -99.200 -91.000 TRP 32 1.040 23.897 15.797 -4.534 -99.200 -91.000 TRP6 32 1.020 23.506 13.446 -4.349 -99.200 -91.000 TYR 33 0.840 15.305 18.097 -1.867 -99.200 -91.000 TYR 35 0.840 16.113 21.018 2.830 -99.200 -91.000 HIS 36 0.900 15.341 13.107 5.260 -99.200 -91.000 PHE 38 1.000 11.491 14.111 0.912 -99.200 -91.000 TRP 39 1.040 13.234 11.790 10.517 -99.200 -91.000 TRP6 39 1.020 15.247 10.576 10.620 -99.200 -91.000 PHE 47 1.000 18.454 14.647 9.526 -99.200 -91.000 PHE 53 1.000 30.664 22.226 5.105 -99.200 -91.000 PHE 58 1.000 37.268 15.300 1.421 -99.200 -91.000 PHE 76 1.000 20.061 9.919 27.742 -99.200 -91.000 TRP 80 1.040 21.508 17.449 23.421 -99.200 -91.000 TRP6 80 1.020 23.851 17.069 23.294 -99.200 -91.000 TYR 96 0.840 19.622 2.705 -11.235 -99.200 -91.000 TYR 97 0.840 28.627 -1.382 -7.140 -99.200 -91.000 TYR 98 0.840 22.061 2.448 -5.757 -99.200 -91.000 PHE 102 1.000 30.871 6.836 4.911 -99.200 -91.000 PHE 113 1.000 25.783 5.000 0.107 -99.200 -91.000 TRP 114 1.040 20.453 6.875 5.715 -99.200 -91.000 TRP6 114 1.020 18.157 7.408 6.150 -99.200 -91.000 PHE 115 1.000 20.429 3.588 -1.411 -99.200 -91.000 PHE 120 1.000 7.649 -1.961 -0.299 -99.200 -91.000 HIS 128 0.900 32.211 3.227 11.384 -99.200 -91.000 TYR 143 0.840 38.718 -1.352 14.823 -99.200 -91.000 TYR 145 0.840 30.289 -2.294 4.611 -99.200 -91.000 HIS 146 0.900 24.354 -3.752 11.538 -99.200 -91.000 HIS 150 0.900 15.576 -0.774 9.719 -99.200 -91.000 TYR 151 0.840 12.032 -5.960 5.615 -99.200 -91.000 TYR 152 0.840 8.961 2.184 5.596 -99.200 -91.000 HIS 155 0.900 5.469 -5.935 2.624 -99.200 -91.000 TYR 165 0.840 34.473 -7.098 5.945 -99.200 -91.000 PHE 175 1.000 38.613 10.498 3.195 -99.200 -91.000 TYR 176 0.840 38.451 1.445 5.619 -99.200 -91.000 TYR 178 0.840 32.241 2.254 4.118 -99.200 -91.000 PHE 180 1.000 22.209 -1.615 -2.155 -99.200 -91.000 TRP 181 1.040 24.291 -5.271 -8.745 -99.200 -91.000 TRP6 181 1.020 25.530 -6.925 -9.897 -99.200 -91.000 TRP 182 1.040 17.536 -2.630 -4.906 -99.200 -91.000 TRP6 182 1.020 16.692 -0.450 -4.415 -99.200 -91.000 PHE 190 1.000 24.346 -4.468 1.451 -99.200 -91.000 TYR 191 0.840 29.846 -5.819 -4.317 -99.200 -91.000 PHE 192 1.000 36.350 -2.308 3.917 -99.200 -91.000 PHE 214 1.000 26.252 9.847 0.763 -99.200 -91.000 PHE 219 1.000 20.468 5.686 15.785 -99.200 -91.000 PHE 221 1.000 15.332 5.449 23.802 -99.200 -91.000 TRP 249 1.040 35.057 8.802 -4.970 -99.200 -91.000 TRP6 249 1.020 34.194 6.557 -4.984 -99.200 -91.000 TYR 253 0.840 29.552 3.457 -12.079 -99.200 -91.000