============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. HIS 4 0.900 54.966 -17.018 84.441 -99.200 -91.000 PHE 9 1.000 41.791 -14.147 83.341 -99.200 -91.000 PHE 28 1.000 33.940 -3.578 82.441 -99.200 -91.000 TYR 40 0.840 33.008 -23.200 82.349 -99.200 -91.000 HIS 42 0.900 26.858 -17.021 76.954 -99.200 -91.000 TYR 51 0.840 15.047 -14.320 75.660 -99.200 -91.000 HIS 57 0.900 21.349 -23.926 78.049 -99.200 -91.000 TYR 70 0.840 0.126 -16.948 80.199 -99.200 -91.000 TRP 74 1.040 10.648 -18.177 79.535 -99.200 -91.000 TRP6 74 1.020 11.402 -20.409 79.640 -99.200 -91.000 TRP 114 1.040 29.954 11.739 98.703 -99.200 -91.000 TRP6 114 1.020 31.205 11.929 100.702 -99.200 -91.000 PHE 120 1.000 32.597 1.346 95.411 -99.200 -91.000 PHE 124 1.000 35.742 -3.382 93.544 -99.200 -91.000 PHE 128 1.000 31.702 -6.289 93.011 -99.200 -91.000 TYR 138 0.840 25.786 -15.820 81.777 -99.200 -91.000 PHE 142 1.000 24.105 -1.724 78.909 -99.200 -91.000 TYR 163 0.840 15.565 -11.974 86.941 -99.200 -91.000 PHE 187 1.000 33.716 -0.213 77.459 -99.200 -91.000 HIS 192 0.900 24.211 -8.166 89.161 -99.200 -91.000 TRP 208 1.040 16.829 -13.957 93.958 -99.200 -91.000 TRP6 208 1.020 16.194 -13.590 91.703 -99.200 -91.000 HIS 219 0.900 24.473 4.377 91.104 -99.200 -91.000 PHE 229 1.000 28.970 -8.525 96.437 -99.200 -91.000 TYR 233 0.840 13.481 -4.856 92.008 -99.200 -91.000 PHE 244 1.000 24.550 4.816 80.612 -99.200 -91.000 TRP 258 1.040 22.169 15.313 77.403 -99.200 -91.000 TRP6 258 1.020 21.494 13.158 78.152 -99.200 -91.000 HIS 262 0.900 10.787 7.345 87.916 -99.200 -91.000 TYR 277 0.840 4.849 12.205 69.908 -99.200 -91.000 PHE 282 1.000 2.058 10.555 86.531 -99.200 -91.000 TRP 301 1.040 -10.095 12.721 72.687 -99.200 -91.000 TRP6 301 1.020 -8.431 14.398 72.829 -99.200 -91.000 TRP 312 1.040 18.400 9.228 78.647 -99.200 -91.000 TRP6 312 1.020 20.086 7.961 77.573 -99.200 -91.000 PHE 315 1.000 13.835 22.998 75.660 -99.200 -91.000 PHE 330 1.000 6.419 -0.856 77.280 -99.200 -91.000 PHE 331 1.000 11.737 -4.658 86.439 -99.200 -91.000 PHE 355 1.000 4.199 -12.481 83.265 -99.200 -91.000 TYR 367 0.840 -5.613 -15.043 89.952 -99.200 -91.000 TRP 368 1.040 -1.683 -9.307 88.263 -99.200 -91.000 TRP6 368 1.020 -0.374 -10.237 86.482 -99.200 -91.000 TRP 384 1.040 5.191 -13.454 97.052 -99.200 -91.000 TRP6 384 1.020 7.357 -12.875 97.789 -99.200 -91.000 TRP 389 1.040 -2.423 -16.639 98.499 -99.200 -91.000 TRP6 389 1.020 -4.265 -15.773 97.310 -99.200 -91.000 HIS 399 0.900 7.176 -8.052 97.032 -99.200 -91.000 PHE 404 1.000 4.002 -5.539 82.988 -99.200 -91.000 TRP 418 1.040 9.217 1.784 69.387 -99.200 -91.000 TRP6 418 1.020 10.726 0.789 70.929 -99.200 -91.000 PHE 431 1.000 7.019 18.145 87.066 -99.200 -91.000 TYR 443 0.840 -1.436 22.104 90.799 -99.200 -91.000 TRP 448 1.040 11.212 26.317 82.633 -99.200 -91.000 TRP6 448 1.020 10.472 24.371 81.476 -99.200 -91.000 HIS 450 0.9