============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 1 1.000 19.852 51.383 66.183 -99.200 -91.000 PHE 9 1.000 27.013 64.182 58.154 -99.200 -91.000 TRP 14 1.040 33.803 61.473 63.536 -99.200 -91.000 TRP6 14 1.020 33.833 62.360 65.737 -99.200 -91.000 TYR 20 0.840 31.061 61.150 47.968 -99.200 -91.000 TRP 24 1.040 23.754 67.601 55.502 -99.200 -91.000 TRP6 24 1.020 22.274 68.339 57.187 -99.200 -91.000 TYR 32 0.840 12.302 70.214 49.079 -99.200 -91.000 PHE 36 1.000 7.027 68.228 54.556 -99.200 -91.000 PHE 45 1.000 3.361 72.814 60.481 -99.200 -91.000 PHE 46 1.000 4.546 71.620 67.079 -99.200 -91.000 PHE 66 1.000 16.057 65.508 45.645 -99.200 -91.000 PHE 74 1.000 9.004 67.091 59.522 -99.200 -91.000 PHE 98 1.000 5.770 78.030 71.908 -99.200 -91.000 TYR 123 0.840 6.428 63.203 70.020 -99.200 -91.000 PHE 125 1.000 14.284 60.502 73.126 -99.200 -91.000 PHE 144 1.000 15.659 69.335 64.255 -99.200 -91.000 TRP 149 1.040 19.288 84.130 71.126 -99.200 -91.000 TRP6 149 1.020 18.244 85.733 72.508 -99.200 -91.000 TYR 154 0.840 11.331 80.208 66.979 -99.200 -91.000 TRP 170 1.040 11.889 88.783 78.696 -99.200 -91.000 TRP6 170 1.020 11.555 86.978 80.176 -99.200 -91.000 TYR 172 0.840 20.692 95.261 75.834 -99.200 -91.000 HIS 179 0.900 22.907 85.167 83.800 -99.200 -91.000 TYR 192 0.840 14.788 66.601 71.687 -99.200 -91.000 TYR 207 0.840 18.664 73.508 62.604 -99.200 -91.000 HIS 210 0.900 15.275 83.810 65.473 -99.200 -91.000 HIS 213 0.900 16.774 87.928 66.380 -99.200 -91.000 PHE 219 1.000 27.055 83.771 69.839 -99.200 -91.000 PHE 222 1.000 22.826 87.815 78.418 -99.200 -91.000 TYR 226 0.840 23.318 79.876 79.142 -99.200 -91.000 PHE 251 1.000 22.671 77.383 60.024 -99.200 -91.000 HIS 256 0.900 29.032 89.185 61.565 -99.200 -91.000 PHE 257 1.000 27.568 87.891 66.308 -99.200 -91.000 TYR 267 0.840 28.585 72.508 69.332 -99.200 -91.000 TRP 274 1.040 22.963 84.197 51.955 -99.200 -91.000 TRP6 274 1.020 21.239 83.191 53.204 -99.200 -91.000 TYR 301 0.840 13.548 80.447 44.143 -99.200 -91.000 PHE 318 1.000 32.833 76.537 52.466 -99.200 -91.000 HIS 321 0.900 42.818 68.404 52.148 -99.200 -91.000 TYR 323 0.840 32.388 72.400 51.769 -99.200 -91.000 HIS 329 0.900 16.876 79.520 56.728 -99.200 -91.000 TYR 332 0.840 14.003 80.374 51.029 -99.200 -91.000 HIS 339 0.900 15.823 74.283 38.905 -99.200 -91.000 PHE 343 1.000 23.337 72.022 47.090 -99.200 -91.000 HIS 348 0.900 26.903 63.400 45.732 -99.200 -91.000 HIS 350 0.900 31.350 70.738 38.372 -99.200 -91.000