============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 8 1.000 41.125 -57.282 2.367 -99.200 -91.000 TYR 12 0.840 34.169 -63.910 -0.444 -99.200 -91.000 TRP 14 1.040 29.783 -54.656 -4.556 -99.200 -91.000 TRP6 14 1.020 31.816 -54.501 -5.747 -99.200 -91.000 HIS 22 0.900 30.087 -46.277 -20.199 -99.200 -91.000 HIS 26 0.900 33.571 -39.965 -22.882 -99.200 -91.000 TYR 27 0.840 31.606 -35.889 -17.885 -99.200 -91.000 TRP 29 1.040 34.821 -34.625 -9.230 -99.200 -91.000 TRP6 29 1.020 32.733 -33.700 -9.834 -99.200 -91.000 PHE 51 1.000 42.538 -39.846 -15.471 -99.200 -91.000 HIS 53 0.900 45.114 -34.645 -8.199 -99.200 -91.000 HIS 62 0.900 50.089 -20.692 -10.604 -99.200 -91.000 PHE 65 1.000 56.478 -33.254 -13.098 -99.200 -91.000 TYR 73 0.840 46.834 -40.894 -18.911 -99.200 -91.000 HIS 82 0.900 32.936 -31.208 -21.435 -99.200 -91.000 HIS 88 0.900 34.211 -30.485 0.806 -99.200 -91.000 HIS 95 0.900 35.902 -24.953 8.161 -99.200 -91.000 TRP 109 1.040 47.975 -28.795 -0.528 -99.200 -91.000 TRP6 109 1.020 49.008 -29.480 -2.514 -99.200 -91.000 HIS 112 0.900 50.664 -22.607 -3.345 -99.200 -91.000 TRP 117 1.040 41.543 -14.911 4.548 -99.200 -91.000 TRP6 117 1.020 42.214 -15.985 6.538 -99.200 -91.000 PHE 118 1.000 47.380 -9.525 1.227 -99.200 -91.000 HIS 120 0.900 39.680 -12.897 -4.279 -99.200 -91.000 HIS 122 0.900 37.042 -3.906 0.879 -99.200 -91.000 TYR 146 0.840 43.067 -15.992 -13.599 -99.200 -91.000 TRP 158 1.040 41.430 -23.787 -24.228 -99.200 -91.000 TRP6 158 1.020 41.734 -22.483 -22.283 -99.200 -91.000 HIS 167 0.900 32.589 -26.838 -17.416 -99.200 -91.000 TRP 169 1.040 30.355 -26.820 -11.932 -99.200 -91.000 TRP6 169 1.020 30.089 -28.938 -12.931 -99.200 -91.000 TYR 171 0.840 29.667 -31.726 -2.522 -99.200 -91.000 PHE 177 1.000 19.463 -29.494 -4.958 -99.200 -91.000 TYR 195 0.840 40.008 -14.588 -11.639 -99.200 -91.000