============================================================================= 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 19.465 51.371 67.705 -99.200 -91.000 PHE 9 1.000 27.017 64.205 60.112 -99.200 -91.000 TRP 14 1.040 33.933 61.552 65.838 -99.200 -91.000 TRP6 14 1.020 33.867 62.377 68.040 -99.200 -91.000 TYR 20 0.840 31.400 61.004 50.108 -99.200 -91.000 TRP 24 1.040 23.734 67.666 57.820 -99.200 -91.000 TRP6 24 1.020 21.937 68.504 59.101 -99.200 -91.000 TYR 32 0.840 12.802 70.233 50.359 -99.200 -91.000 PHE 36 1.000 7.133 68.311 56.084 -99.200 -91.000 PHE 45 1.000 5.469 70.972 63.745 -99.200 -91.000 PHE 46 1.000 4.299 71.854 68.519 -99.200 -91.000 PHE 66 1.000 16.746 65.621 47.180 -99.200 -91.000 PHE 74 1.000 8.701 66.649 61.295 -99.200 -91.000 PHE 98 1.000 6.027 78.709 73.458 -99.200 -91.000 TYR 123 0.840 6.663 63.717 71.964 -99.200 -91.000 PHE 125 1.000 14.144 60.463 75.024 -99.200 -91.000 PHE 144 1.000 15.782 68.758 65.985 -99.200 -91.000 TRP 149 1.040 19.487 84.149 72.925 -99.200 -91.000 TRP6 149 1.020 18.259 85.749 74.166 -99.200 -91.000 PHE 154 1.000 11.148 80.247 68.852 -99.200 -91.000 TRP 170 1.040 11.976 88.312 80.948 -99.200 -91.000 TRP6 170 1.020 11.887 86.461 82.424 -99.200 -91.000 TYR 172 0.840 20.954 94.856 77.925 -99.200 -91.000 HIS 179 0.900 22.941 84.572 84.216 -99.200 -91.000 TYR 192 0.840 14.744 66.289 73.808 -99.200 -91.000 PHE 207 1.000 19.076 73.103 64.429 -99.200 -91.000 HIS 210 0.900 15.281 83.230 67.103 -99.200 -91.000 HIS 213 0.900 17.196 88.685 66.958 -99.200 -91.000 PHE 219 1.000 26.678 83.591 71.771 -99.200 -91.000 PHE 222 1.000 22.363 87.527 80.717 -99.200 -91.000 TYR 226 0.840 23.167 79.563 81.254 -99.200 -91.000 PHE 251 1.000 22.859 77.326 62.027 -99.200 -91.000 HIS 256 0.900 29.177 89.087 63.250 -99.200 -91.000 PHE 257 1.000 27.592 87.709 68.161 -99.200 -91.000 TYR 267 0.840 28.451 72.452 71.490 -99.200 -91.000 TRP 274 1.040 23.173 83.906 53.757 -99.200 -91.000 TRP6 274 1.020 21.363 83.397 55.181 -99.200 -91.000 TYR 301 0.840 14.349 80.945 46.257 -99.200 -91.000 PHE 318 1.000 33.055 76.228 54.321 -99.200 -91.000 HIS 321 0.900 42.851 68.747 54.544 -99.200 -91.000 TYR 323 0.840 32.699 72.283 53.735 -99.200 -91.000 HIS 329 0.900 17.834 79.312 59.367 -99.200 -91.000 TYR 332 0.840 14.584 80.499 53.021 -99.200 -91.000 HIS 339 0.900 16.554 74.684 40.863 -99.200 -91.000 PHE 343 1.000 24.020 72.121 49.019 -99.200 -91.000 HIS 348 0.900 27.392 63.351 47.666 -99.200 -91.000 HIS 350 0.900 31.978 71.201 41.287 -99.200 -91.000