============================================================================= 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 1.000 130.094 94.482 9.517 -99.200 -91.000 TYR 9 0.840 125.718 97.397 5.361 -99.200 -91.000 PHE 22 1.000 104.705 98.796 15.505 -99.200 -91.000 PHE 24 1.000 111.276 100.570 17.549 -99.200 -91.000 TRP 25 1.040 118.089 97.514 14.064 -99.200 -91.000 TRP6 25 1.020 117.802 99.152 12.373 -99.200 -91.000 TYR 29 0.840 117.514 90.739 20.126 -99.200 -91.000 PHE 30 1.000 113.376 95.967 11.543 -99.200 -91.000 PHE 33 1.000 102.039 94.288 12.684 -99.200 -91.000 PHE 34 1.000 104.673 90.883 9.789 -99.200 -91.000 PHE 40 1.000 99.358 89.253 21.826 -99.200 -91.000 PHE 41 1.000 100.446 85.587 17.826 -99.200 -91.000 PHE 43 1.000 102.703 88.205 28.186 -99.200 -91.000 TYR 51 0.840 96.415 78.881 35.041 -99.200 -91.000 TRP 59 1.040 106.132 73.665 38.783 -99.200 -91.000 TRP6 59 1.020 106.049 75.007 36.838 -99.200 -91.000 PHE 62 1.000 115.755 66.574 31.168 -99.200 -91.000 TYR 73 0.840 86.968 66.504 25.152 -99.200 -91.000 PHE 85 1.000 95.860 75.495 30.559 -99.200 -91.000 TRP 86 1.040 98.668 70.167 22.169 -99.200 -91.000 TRP6 86 1.020 97.370 70.265 20.196 -99.200 -91.000 PHE 97 1.000 106.851 77.690 15.795 -99.200 -91.000 TRP 100 1.040 112.391 84.065 14.095 -99.200 -91.000 TRP6 100 1.020 112.862 85.443 15.947 -99.200 -91.000 TRP 115 1.040 112.410 89.180 -0.325 -99.200 -91.000 TRP6 115 1.020 110.085 89.426 -0.681 -99.200 -91.000 HIS 116 0.900 117.524 83.416 -2.183 -99.200 -91.000 PHE 121 1.000 111.442 79.899 10.690 -99.200 -91.000 PHE 126 1.000 104.531 71.275 4.225 -99.200 -91.000 PHE 128 1.000 103.854 73.483 15.199 -99.200 -91.000 PHE 134 1.000 98.405 71.598 6.614 -99.200 -91.000 TRP 142 1.040 91.650 70.133 16.943 -99.200 -91.000 TRP6 142 1.020 93.059 70.897 15.210 -99.200 -91.000 HIS 144 0.900 94.278 60.693 15.624 -99.200 -91.000 PHE 146 1.000 104.698 67.879 18.172 -99.200 -91.000 TYR 148 0.840 102.715 71.769 21.836 -99.200 -91.000 HIS 153 0.900 109.677 66.154 21.338 -99.200 -91.000 TRP 156 1.040 102.261 61.980 18.940 -99.200 -91.000 TRP6 156 1.020 103.306 62.721 16.965 -99.200 -91.000 PHE 160 1.000 102.628 59.117 13.390 -99.200 -91.000 TYR 162 0.840 108.245 50.335 17.911 -99.200 -91.000 TYR 164 0.840 100.667 53.955 10.937 -99.200 -91.000 TRP 167 1.040 107.984 56.194 10.740 -99.200 -91.000 TRP6 167 1.020 105.744 56.862 10.482 -99.200 -91.000 HIS 168 0.900 113.985 52.250 11.448 -99.200 -91.000 TYR 169 0.840 110.914 47.028 6.938 -99.200 -91.000 HIS 173 0.900 111.500 57.543 9.278 -99.200 -91.000 PHE 179 1.000 116.575 64.307 -0.038 -99.200 -91.000 PHE 181 1.000 121.267 58.712 8.592 -99.200 -91.000 HIS 190 0.900 130.381 74.922 1.977 -99.200 -91.000 HIS 211 0.900 145.139 75.518 -4.583 -99.200 -91.000 TYR 215 0.840 139.948 67.306 -0.880 -99.200 -91.000 PHE 216 1.000 135.092 67.701 -1.999 -99.200 -91.000 TYR 222 0.840 130.100 67.492 -10.489 -99.200 -91.000 HIS 230 0.900 127.628 78.088 -0.303 -99.200 -91.000 PHE 235 1.000 117.237 68.930 -4.022 -99.200 -91.000 PHE 241 1.000 111.667 69.029 8.850 -99.200 -91.000 PHE 246 1.000 104.703 64.408 -0.703 -99.200 -91.000 PHE 254 1.000 95.501 60.008 1.512 -99.200 -91.000 TRP 255 1.040 100.232 51.370 4.505 -99.200 -91.000 TRP6 255 1.020 99.485 49.891 2.828 -99.200 -91.000 TRP 259 1.040 104.343 53.095 6.883 -99.200 -91.000 TRP6 259 1.020 103.659 53.493 4.647 -99.200 -91.000 TRP 262 1.040 103.307 51.255 0.310 -99.200 -91.000 TRP6 262 1.020 105.324 51.752 -0.780 -99.200 -91.000 TRP 263 1.040 108.534 48.829 1.251 -99.200 -91.000 TRP6 263 1.020 109.721 49.850 -0.511 -99.200 -91.000 TRP 265 1.040 105.180 48.895 -3.861 -99.200 -91.000 TRP6 265 1.020 106.649 48.976 -5.726 -99.200 -91.000 TRP 266 1.040 110.351 44.404 -5.390 -99.200 -91.000 TRP6 266 1.020 111.177 45.510 -7.315 -99.200 -91.000 PHE 271 1.000 108.701 38.263 -14.660 -99.200 -91.000 TRP 272 1.040 108.383 39.547 -8.436 -99.200 -91.000 TRP6 272 1.020 109.854 41.203 -9.223 -99.200 -91.000