============================================================================= 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 3 1.000 43.833 47.788 91.218 -99.200 -91.000 PHE 9 1.000 35.977 53.679 91.223 -99.200 -91.000 TYR 11 0.840 37.350 47.822 91.270 -99.200 -91.000 HIS 15 0.900 45.042 43.022 86.936 -99.200 -91.000 PHE 16 1.000 45.067 45.787 82.851 -99.200 -91.000 PHE 21 1.000 26.163 51.052 94.266 -99.200 -91.000 PHE 38 1.000 8.658 22.993 76.318 -99.200 -91.000 TYR 48 0.840 16.424 18.532 84.511 -99.200 -91.000 PHE 53 1.000 14.471 28.900 93.623 -99.200 -91.000 PHE 64 1.000 15.969 36.090 68.406 -99.200 -91.000 PHE 67 1.000 18.251 41.963 75.327 -99.200 -91.000 TRP 72 1.040 25.346 46.562 79.086 -99.200 -91.000 TRP6 72 1.020 26.966 44.838 79.004 -99.200 -91.000 HIS 74 0.900 30.396 52.910 75.877 -99.200 -91.000 TYR 78 0.840 23.594 40.788 74.755 -99.200 -91.000 PHE 89 1.000 14.180 31.797 97.868 -99.200 -91.000 HIS 90 0.900 7.305 28.163 99.103 -99.200 -91.000 TYR 100 0.840 16.306 27.922 89.062 -99.200 -91.000 TRP 105 1.040 22.755 27.801 74.794 -99.200 -91.000 TRP6 105 1.020 20.911 26.478 75.422 -99.200 -91.000 TYR 125 0.840 29.357 31.875 71.611 -99.200 -91.000 HIS 132 0.900 17.851 33.345 58.722 -99.200 -91.000 HIS 137 0.900 5.063 30.949 57.449 -99.200 -91.000 PHE 138 1.000 7.957 37.309 61.817 -99.200 -91.000 TYR 144 0.840 29.725 24.776 71.668 -99.200 -91.000 PHE 149 1.000 22.145 24.558 71.278 -99.200 -91.000 PHE 153 1.000 4.932 34.328 66.159 -99.200 -91.000 PHE 171 1.000 6.081 40.229 77.211 -99.200 -91.000 TRP 178 1.040 22.767 28.192 93.075 -99.200 -91.000 TRP6 178 1.020 22.281 25.875 92.898 -99.200 -91.000 TYR 180 0.840 28.290 25.715 92.964 -99.200 -91.000 PHE 194 1.000 18.810 29.179 95.503 -99.200 -91.000 TYR 197 0.840 19.104 42.397 86.415 -99.200 -91.000 TRP 214 1.040 14.501 21.571 73.393 -99.200 -91.000 TRP6 214 1.020 15.930 23.358 73.958 -99.200 -91.000 TYR 225 0.840 27.833 15.710 77.178 -99.200 -91.000 TYR 226 0.840 26.520 18.966 81.284 -99.200 -91.000