============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. HIS 2 0.900 68.006 68.493 -42.529 -99.200 -91.000 PHE 10 1.000 51.197 91.514 -52.940 -99.200 -91.000 PHE 12 1.000 62.511 85.881 -52.085 -99.200 -91.000 HIS 36 0.900 64.975 73.475 -41.998 -99.200 -91.000 PHE 41 1.000 54.041 78.631 -54.166 -99.200 -91.000 HIS 45 0.900 54.554 92.579 -57.355 -99.200 -91.000 PHE 48 1.000 61.348 88.963 -61.977 -99.200 -91.000 PHE 59 1.000 38.368 90.181 -57.785 -99.200 -91.000 TYR 69 0.840 62.385 76.004 -60.352 -99.200 -91.000 TYR 78 0.840 58.176 77.077 -57.858 -99.200 -91.000 TYR 91 0.840 53.561 96.547 -51.198 -99.200 -91.000 TRP 95 1.040 42.283 100.302 -50.314 -99.200 -91.000 TRP6 95 1.020 44.090 99.364 -49.120 -99.200 -91.000 PHE 105 1.000 50.920 85.491 -53.709 -99.200 -91.000 HIS 127 0.900 57.505 82.281 -41.842 -99.200 -91.000 PHE 128 1.000 49.718 83.522 -43.296 -99.200 -91.000 HIS 129 0.900 57.352 86.138 -43.818 -99.200 -91.000 TRP 131 1.040 47.806 94.482 -45.647 -99.200 -91.000 TRP6 131 1.020 46.332 94.454 -47.493 -99.200 -91.000 HIS 132 0.900 50.575 94.148 -48.519 -99.200 -91.000 PHE 135 1.000 42.358 88.720 -49.553 -99.200 -91.000 TYR 143 0.840 39.922 75.074 -50.730 -99.200 -91.000 PHE 144 1.000 46.331 72.387 -51.087 -99.200 -91.000 PHE 150 1.000 49.648 87.401 -40.577 -99.200 -91.000 HIS 153 0.900 58.476 90.854 -42.075 -99.200 -91.000 PHE 163 1.000 33.591 92.490 -54.693 -99.200 -91.000 TYR 164 0.840 37.822 94.212 -52.444 -99.200 -91.000 PHE 165 1.000 38.749 88.985 -46.053 -99.200 -91.000 HIS 166 0.900 30.845 87.086 -48.996 -99.200 -91.000 TYR 176 0.840 31.565 90.750 -37.124 -99.200 -91.000 HIS 183 0.900 42.068 92.240 -35.379 -99.200 -91.000 TYR 187 0.840 39.430 82.763 -36.280 -99.200 -91.000 TYR 199 0.840 55.802 96.516 -34.639 -99.200 -91.000 TRP 204 1.040 49.603 92.981 -24.798 -99.200 -91.000 TRP6 204 1.020 50.197 90.852 -25.636 -99.200 -91.000 PHE 206 1.000 47.082 92.780 -34.917 -99.200 -91.000 PHE 207 1.000 51.702 92.013 -32.791 -99.200 -91.000 PHE 210 1.000 45.645 87.683 -33.643 -99.200 -91.000 TYR 216 0.840 61.088 87.656 -28.533 -99.200 -91.000 PHE 218 1.000 65.013 90.088 -31.025 -99.200 -91.000 PHE 225 1.000 78.424 95.092 -47.958 -99.200 -91.000 TRP 226 1.040 75.873 95.639 -43.747 -99.200 -91.000 TRP6 226 1.020 75.973 97.806 -44.676 -99.200 -91.000 TYR 230 0.840 84.690 92.900 -46.876 -99.200 -91.000 PHE 246 1.000 81.901 113.773 -46.271 -99.200 -91.000 PHE 254 1.000 77.703 113.338 -32.257 -99.200 -91.000 PHE 256 1.000 68.630 110.862 -40.877 -99.200 -91.000 PHE 260 1.000 66.873 114.644 -45.423 -99.200 -91.000 PHE 283 1.000 76.915 123.351 -33.603 -99.200 -91.000 PHE 288 1.000 75.751 117.435 -35.263 -99.200 -91.000 TRP 301 1.040 65.309 123.321 -40.355 -99.200 -91.000 TRP6 301 1.020 63.743 122.121 -39.054 -99.200 -91.000 HIS 309 0.900 75.041 126.350 -37.630 -99.200 -91.000 PHE 323 1.000 81.086 107.724 -49.104 -99.200 -91.000 TYR 328 0.840 76.265 102.580 -41.404 -99.200 -91.000 PHE 333 1.000 79.365 108.956 -30.117 -99.200 -91.000 TYR 339 0.840 58.913 111.292 -35.447 -99.200 -91.000 PHE 340 1.000 56.424 104.054 -37.463 -99.200 -91.000 PHE 343 1.000 66.131 93.585 -36.703 -99.200 -91.000 PHE 403 1.000 79.483 102.893 -24.618 -99.200 -91.000 PHE 414 1.000 70.035 91.295 -32.017 -99.200 -91.000 TRP 416 1.040 69.471 87.880 -42.152 -99.200 -91.000 TRP6 416 1.020 67.199 88.335 -41.686 -99.200 -91.000 TYR 423 0.840 60.963 83.651 -38.581 -99.200 -91.000 TYR 427 0.840 58.834 77.782 -40.122 -99.200 -91.000 PHE 435 1.000 50.731 81.775 -22.715 -99.200 -91.000 PHE 437 1.000 48.096 82.957 -18.077 -99.200 -91.000