============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 2 1.000 42.809 48.398 34.365 -99.200 -91.000 PHE 8 1.000 50.667 42.318 34.386 -99.200 -91.000 TYR 10 0.840 44.613 42.178 34.320 -99.200 -91.000 HIS 14 0.900 37.929 48.377 38.669 -99.200 -91.000 PHE 15 1.000 40.636 49.070 42.841 -99.200 -91.000 PHE 20 1.000 50.628 32.193 31.294 -99.200 -91.000 PHE 37 1.000 27.792 8.386 49.195 -99.200 -91.000 TYR 47 0.840 21.573 14.644 41.200 -99.200 -91.000 PHE 52 1.000 32.335 15.218 31.921 -99.200 -91.000 PHE 63 1.000 38.666 18.615 57.256 -99.200 -91.000 PHE 66 1.000 43.716 22.241 50.362 -99.200 -91.000 TRP 71 1.040 46.292 30.314 46.561 -99.200 -91.000 TRP6 71 1.020 44.260 31.481 46.622 -99.200 -91.000 HIS 73 0.900 51.296 36.878 49.784 -99.200 -91.000 TYR 77 0.840 41.281 27.164 50.825 -99.200 -91.000 PHE 88 1.000 34.968 15.582 27.626 -99.200 -91.000 HIS 89 0.900 33.112 8.042 26.450 -99.200 -91.000 TYR 99 0.840 30.531 16.971 36.483 -99.200 -91.000 TRP 104 1.040 28.763 23.188 50.779 -99.200 -91.000 TRP6 104 1.020 28.033 21.000 50.213 -99.200 -91.000 TYR 124 0.840 31.214 30.517 54.051 -99.200 -91.000 HIS 131 0.900 35.361 19.748 66.822 -99.200 -91.000 HIS 136 0.900 36.526 6.901 68.219 -99.200 -91.000 PHE 137 1.000 41.818 11.232 63.776 -99.200 -91.000 TYR 143 0.840 24.082 29.110 53.896 -99.200 -91.000 PHE 148 1.000 25.908 21.611 54.401 -99.200 -91.000 PHE 152 1.000 39.711 7.495 59.480 -99.200 -91.000 PHE 170 1.000 44.605 9.990 48.618 -99.200 -91.000 TRP 177 1.040 29.176 23.163 32.475 -99.200 -91.000 TRP6 177 1.020 27.091 22.080 32.686 -99.200 -91.000 TYR 179 0.840 25.496 27.929 32.636 -99.200 -91.000 PHE 193 1.000 31.268 19.543 30.024 -99.200 -91.000 TYR 196 0.840 43.861 23.191 39.117 -99.200 -91.000 TRP 213 1.040 25.007 13.521 52.440 -99.200 -91.000 TRP6 213 1.020 26.396 15.321 51.815 -99.200 -91.000 TYR 224 0.840 15.942 24.813 48.471 -99.200 -91.000 TYR 225 0.840 19.463 24.445 44.332 -99.200 -91.000