============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 7 1.000 -25.956 -3.783 36.935 -99.200 -91.000 TYR 12 0.840 -14.415 3.181 40.299 -99.200 -91.000 PHE 15 1.000 -16.362 11.304 41.468 -99.200 -91.000 HIS 31 0.900 -16.327 26.928 58.542 -99.200 -91.000 TYR 46 0.840 -7.428 12.205 53.217 -99.200 -91.000 HIS 53 0.900 -12.453 24.526 49.542 -99.200 -91.000 TYR 71 0.840 -16.520 -5.920 71.512 -99.200 -91.000 TRP 78 1.040 -11.484 -11.526 71.500 -99.200 -91.000 TRP6 78 1.020 -13.615 -10.704 70.890 -99.200 -91.000 TYR 79 0.840 -10.010 -7.957 63.847 -99.200 -91.000 HIS 91 0.900 -16.478 -2.490 45.442 -99.200 -91.000 TYR 97 0.840 -9.285 7.828 49.914 -99.200 -91.000 PHE 101 1.000 -5.868 7.135 54.762 -99.200 -91.000 PHE 108 1.000 -14.853 -12.524 54.198 -99.200 -91.000 TRP 116 1.040 -19.989 -28.922 57.830 -99.200 -91.000 TRP6 116 1.020 -19.964 -31.199 57.201 -99.200 -91.000 TYR 117 0.840 -24.391 -25.513 50.289 -99.200 -91.000 PHE 118 1.000 -28.991 -29.320 59.413 -99.200 -91.000 TYR 138 0.840 -33.266 -26.107 47.278 -99.200 -91.000 TYR 153 0.840 -29.299 -13.814 39.955 -99.200 -91.000 TYR 171 0.840 -36.538 0.021 27.561 -99.200 -91.000 TYR 176 0.840 -35.685 -6.133 33.038 -99.200 -91.000 TYR 179 0.840 -40.490 -6.997 35.574 -99.200 -91.000 TYR 184 0.840 -35.545 -11.102 35.302 -99.200 -91.000 TYR 209 0.840 -36.273 -14.758 45.905 -99.200 -91.000 TYR 210 0.840 -39.266 -7.572 51.039 -99.200 -91.000 PHE 213 1.000 -33.640 -8.998 38.387 -99.200 -91.000 HIS 219 0.900 -25.116 -9.387 46.222 -99.200 -91.000 PHE 223 1.000 -21.515 -10.755 47.569 -99.200 -91.000 TYR 225 0.840 -20.879 -12.150 36.546 -99.200 -91.000 PHE 229 1.000 -15.898 -10.449 47.212 -99.200 -91.000 TYR 244 0.840 -10.212 11.007 64.482 -99.200 -91.000 HIS 252 0.900 -15.065 20.216 66.144 -99.200 -91.000 PHE 253 1.000 -14.631 11.645 66.982 -99.200 -91.000 TYR 271 0.840 -21.669 21.567 67.382 -99.200 -91.000 TYR 285 0.840 -20.393 26.195 49.090 -99.200 -91.000 PHE 300 1.000 -31.847 19.619 56.626 -99.200 -91.000 HIS 310 0.900 -42.823 10.126 49.116 -99.200 -91.000 HIS 316 0.900 -37.308 -1.712 52.900 -99.200 -91.000 TYR 317 0.840 -31.472 2.954 55.012 -99.200 -91.000 PHE 324 1.000 -19.610 -10.250 65.031 -99.200 -91.000 PHE 331 1.000 -17.130 -25.083 66.578 -99.200 -91.000 TRP 332 1.040 -13.508 -22.623 62.537 -99.200 -91.000 TRP6 332 1.020 -13.944 -21.583 64.618 -99.200 -91.000 HIS 338 0.900 -8.016 -24.405 58.085 -99.200 -91.000 PHE 350 1.000 -26.469 -17.291 53.900 -99.200 -91.000 TYR 352 0.840 -20.255 -15.066 55.820 -99.200 -91.000 TYR 353 0.840 -17.321 -21.866 59.471 -99.200 -91.000 HIS 356 0.900 -9.395 -12.206 61.152 -99.200 -91.000 PHE 358 1.000 -8.264 -12.232 66.251 -99.200 -91.000 TYR 368 0.840 -24.072 -10.603 57.169 -99.200 -91.000 PHE 376 1.000 -36.196 -16.546 64.196 -99.200 -91.000 PHE 377 1.000 -31.059 -14.633 64.943 -99.200 -91.000 PHE 382 1.000 -24.884 -11.069 74.017 -99.200 -91.000 PHE 390 1.000 -23.401 -21.074 72.263 -99.200 -91.000 HIS 397 0.900 -19.269 -26.523 62.174 -99.200 -91.000 PHE 407 1.000 -15.040 -27.344 72.018 -99.200 -91.000 TYR 409 0.840 -16.802 -14.912 75.270 -99.200 -91.000 TRP 416 1.040 -24.769 -3.313 61.565 -99.200 -91.000 TRP6 416 1.020 -23.587 -1.397 62.285 -99.200 -91.000 TYR 421 0.840 -25.475 8.237 67.179 -99.200 -91.000 PHE 429 1.000 -32.615 3.398 46.334 -99.200 -91.000 TYR 432 0.840 -42.731 1.006 39.670 -99.200 -91.000 PHE 434 1.000 -31.642 1.194 42.494 -99.200 -91.000 HIS 436 0.900 -41.362 8.687 42.828 -99.200 -91.000 PHE 437 1.000 -38.901 7.699 46.535 -99.200 -91.000 TYR 449 0.840 -23.408 21.158 47.241 -99.200 -91.000 PHE 450 1.000 -29.059 16.606 51.563 -99.200 -91.000 TYR 454 0.840 -29.147 9.256 51.781 -99.200 -91.000 HIS 459 0.900 -28.670 1.788 47.057 -99.200 -91.000 TRP 461 1.040 -21.210 -3.517 47.543 -99.200 -91.000 TRP6 461 1.020 -19.982 -5.351 48.398 -99.200 -91.000