============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. HIS 3 0.900 58.177 21.137 22.256 -99.200 -91.000 PHE 8 1.000 43.647 18.831 24.289 -99.200 -91.000 PHE 27 1.000 36.557 7.550 25.537 -99.200 -91.000 TYR 39 0.840 36.205 27.077 25.528 -99.200 -91.000 HIS 41 0.900 30.188 21.222 30.835 -99.200 -91.000 TYR 50 0.840 18.006 19.149 31.553 -99.200 -91.000 HIS 56 0.900 25.625 27.623 24.498 -99.200 -91.000 TYR 69 0.840 2.932 21.476 26.643 -99.200 -91.000 TRP 73 1.040 13.668 22.988 27.550 -99.200 -91.000 TRP6 73 1.020 14.360 25.240 27.397 -99.200 -91.000 TRP 113 1.040 32.833 -7.888 9.359 -99.200 -91.000 TRP6 113 1.020 34.167 -8.133 7.420 -99.200 -91.000 PHE 119 1.000 35.705 2.555 12.621 -99.200 -91.000 PHE 123 1.000 38.923 7.137 14.506 -99.200 -91.000 PHE 127 1.000 34.966 10.186 14.831 -99.200 -91.000 TYR 137 0.840 29.006 20.143 25.950 -99.200 -91.000 PHE 141 1.000 26.577 6.299 28.773 -99.200 -91.000 TYR 162 0.840 18.741 16.562 20.444 -99.200 -91.000 PHE 186 1.000 36.054 4.101 30.331 -99.200 -91.000 HIS 191 0.900 27.393 12.385 18.303 -99.200 -91.000 TRP 207 1.040 20.246 18.331 13.458 -99.200 -91.000 TRP6 207 1.020 19.451 17.858 15.637 -99.200 -91.000 HIS 218 0.900 27.334 -0.290 16.710 -99.200 -91.000 PHE 228 1.000 32.453 12.601 11.265 -99.200 -91.000 TYR 232 0.840 16.113 11.955 15.005 -99.200 -91.000 PHE 243 1.000 26.773 0.644 27.479 -99.200 -91.000 TRP 257 1.040 24.983 -10.338 30.683 -99.200 -91.000 TRP6 257 1.020 24.137 -8.293 29.842 -99.200 -91.000 HIS 261 0.900 13.733 -3.240 19.994 -99.200 -91.000 TYR 276 0.840 7.631 -6.963 38.092 -99.200 -91.000 PHE 281 1.000 4.633 -6.600 21.361 -99.200 -91.000 TRP 300 1.040 -7.320 -8.308 35.447 -99.200 -91.000 TRP6 300 1.020 -5.544 -9.857 35.288 -99.200 -91.000 TRP 311 1.040 20.979 -4.397 29.081 -99.200 -91.000 TRP6 311 1.020 22.794 -3.143 29.935 -99.200 -91.000 PHE 314 1.000 17.312 -17.929 33.058 -99.200 -91.000 PHE 329 1.000 9.120 5.684 29.919 -99.200 -91.000 PHE 330 1.000 14.812 9.366 21.053 -99.200 -91.000 PHE 354 1.000 7.301 17.233 23.779 -99.200 -91.000 TYR 366 0.840 -2.417 19.385 16.797 -99.200 -91.000 TRP 367 1.040 1.576 13.780 18.532 -99.200 -91.000 TRP6 367 1.020 2.780 14.711 20.346 -99.200 -91.000 TRP 383 1.040 8.633 18.043 10.021 -99.200 -91.000 TRP6 383 1.020 10.845 17.443 9.431 -99.200 -91.000 TRP 388 1.040 0.786 21.186 8.540 -99.200 -91.000 TRP6 388 1.020 -1.030 20.225 9.708 -99.200 -91.000 HIS 398 0.900 10.632 12.548 9.849 -99.200 -91.000 PHE 403 1.000 7.026 10.203 23.906 -99.200 -91.000 TRP 417 1.040 11.440 3.362 38.006 -99.200 -91.000 TRP6 417 1.020 13.053 4.315 36.557 -99.200 -91.000 PHE 430 1.000 9.923 -14.006 21.303 -99.200 -91.000 TYR 442 0.840 1.634 -18.505 17.905 -99.200 -91.000 TRP 447 1.040 14.377 -22.028 26.107 -99.200 -91.000 TRP6 447 1.020 13.676 -19.953 26.997 -99.200 -91.000 HIS 449 0.9