============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. PHE 5 1.000 15.229 25.315 11.505 -99.200 -91.000 TYR 9 0.840 20.046 19.976 9.823 -99.200 -91.000 PHE 22 1.000 20.359 2.624 26.104 -99.200 -91.000 PHE 24 1.000 14.794 6.041 22.435 -99.200 -91.000 TRP 25 1.040 15.973 13.427 18.647 -99.200 -91.000 TRP6 25 1.020 16.884 12.389 16.736 -99.200 -91.000 TYR 29 0.840 13.043 17.768 26.544 -99.200 -91.000 PHE 30 1.000 20.257 11.749 21.053 -99.200 -91.000 PHE 33 1.000 24.469 4.272 29.319 -99.200 -91.000 PHE 34 1.000 27.198 9.192 27.905 -99.200 -91.000 PHE 40 1.000 19.741 4.878 38.139 -99.200 -91.000 PHE 41 1.000 23.700 8.258 38.134 -99.200 -91.000 PHE 43 1.000 12.445 8.120 40.217 -99.200 -91.000 TYR 51 0.840 12.142 8.213 53.380 -99.200 -91.000 TRP 59 1.040 6.983 19.275 53.642 -99.200 -91.000 TRP6 59 1.020 7.543 18.207 51.607 -99.200 -91.000 PHE 62 1.000 11.330 31.701 48.723 -99.200 -91.000 TYR 73 0.840 28.836 11.698 61.831 -99.200 -91.000 PHE 85 1.000 17.565 11.064 53.349 -99.200 -91.000 TRP 86 1.040 25.424 17.808 51.442 -99.200 -91.000 TRP6 86 1.020 27.634 17.040 51.162 -99.200 -91.000 PHE 97 1.000 25.230 18.834 38.480 -99.200 -91.000 TRP 100 1.040 22.452 18.800 30.570 -99.200 -91.000 TRP6 100 1.020 20.169 18.301 30.238 -99.200 -91.000 TRP 115 1.040 32.891 16.742 19.965 -99.200 -91.000 TRP6 115 1.020 34.010 14.893 20.904 -99.200 -91.000 HIS 116 0.900 34.373 24.426 19.878 -99.200 -91.000 PHE 121 1.000 27.003 21.193 32.245 -99.200 -91.000 PHE 126 1.000 38.204 22.405 38.282 -99.200 -91.000 PHE 128 1.000 28.086 20.027 42.550 -99.200 -91.000 PHE 134 1.000 38.145 17.987 42.590 -99.200 -91.000 TRP 142 1.040 32.944 13.149 52.680 -99.200 -91.000 TRP6 142 1.020 33.605 13.666 50.473 -99.200 -91.000 HIS 144 0.900 35.806 21.799 56.739 -99.200 -91.000 PHE 146 1.000 27.011 23.948 47.479 -99.200 -91.000 TYR 148 0.840 23.748 19.753 48.055 -99.200 -91.000 HIS 153 0.900 22.681 28.674 47.642 -99.200 -91.000 TRP 156 1.040 29.194 26.338 53.202 -99.200 -91.000 TRP6 156 1.020 30.306 26.818 51.186 -99.200 -91.000 PHE 160 1.000 34.759 28.772 51.934 -99.200 -91.000 TYR 162 0.840 31.266 38.605 57.113 -99.200 -91.000 TYR 164 0.840 39.475 31.235 55.238 -99.200 -91.000 TRP 167 1.040 35.744 35.028 49.566 -99.200 -91.000 TRP6 167 1.020 36.709 33.005 50.344 -99.200 -91.000 HIS 168 0.900 34.015 41.999 49.488 -99.200 -91.000 TYR 169 0.840 40.878 43.871 52.146 -99.200 -91.000 HIS 173 0.900 35.245 36.666 45.950 -99.200 -91.000 PHE 179 1.000 38.834 36.705 33.937 -99.200 -91.000 PHE 181 1.000 31.480 43.238 39.453 -99.200 -91.000 HIS 190 0.900 28.115 39.258 20.209 -99.200 -91.000 HIS 211 0.900 27.200 50.283 8.211 -99.200 -91.000 TYR 215 0.840 28.897 51.693 18.666 -99.200 -91.000 PHE 216 1.000 31.758 47.680 20.339 -99.200 -91.000 TYR 222 0.840 41.168 45.729 19.069 -99.200 -91.000 HIS 230 0.900 30.020