============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 12 1.000 25.295 -25.694 22.760 -99.200 -91.000 PHE 19 1.000 24.777 -22.087 15.563 -99.200 -91.000 TYR 38 0.840 26.167 -11.608 24.336 -99.200 -91.000 HIS 50 0.900 15.503 -14.803 32.525 -99.200 -91.000 HIS 74 0.900 22.337 -30.385 14.351 -99.200 -91.000 TRP 79 1.040 16.635 -13.057 23.673 -99.200 -91.000 TRP6 79 1.020 14.298 -12.950 23.990 -99.200 -91.000 PHE 87 1.000 20.406 -1.170 29.667 -99.200 -91.000 TYR 89 0.840 10.182 -2.901 29.293 -99.200 -91.000 TYR 119 0.840 13.149 6.902 2.766 -99.200 -91.000 PHE 128 1.000 16.996 5.389 18.554 -99.200 -91.000 TYR 132 0.840 22.631 14.180 17.827 -99.200 -91.000 TYR 134 0.840 24.869 9.244 7.484 -99.200 -91.000 PHE 146 1.000 17.163 10.145 20.942 -99.200 -91.000 TYR 166 0.840 10.302 10.269 26.435 -99.200 -91.000 TYR 169 0.840 7.763 11.989 12.709 -99.200 -91.000 HIS 172 0.900 10.385 5.466 19.338 -99.200 -91.000 PHE 173 1.000 4.143 -1.464 14.596 -99.200 -91.000 TYR 189 0.840 6.613 -10.716 4.573 -99.200 -91.000 TRP 202 1.040 10.510 -2.240 2.516 -99.200 -91.000 TRP6 202 1.020 12.678 -3.077 2.953 -99.200 -91.000 PHE 205 1.000 0.321 2.480 1.072 -99.200 -91.000 TRP 207 1.040 -1.758 1.157 5.310 -99.200 -91.000 TRP6 207 1.020 -1.039 1.134 7.559 -99.200 -91.000 TYR 209 0.840 -3.026 -6.957 -3.259 -99.200 -91.000 PHE 217 1.000 6.937 -10.921 10.591 -99.200 -91.000 TYR 222 0.840 4.056 -15.104 15.384 -99.200 -91.000 PHE 230 1.000 14.037 4.739 12.003 -99.200 -91.000 TRP 231 1.040 7.373 7.117 7.128 -99.200 -91.000 TRP6 231 1.020 5.073 6.847 7.612 -99.200 -91.000 PHE 239 1.000 12.685 21.395 21.511 -99.200 -91.000 PHE 242 1.000 5.033 23.536 27.316 -99.200 -91.000 PHE 246 1.000 0.253 21.041 36.826 -99.200 -91.000 TRP 279 1.040 10.841 9.506 35.720 -99.200 -91.000 TRP6 279 1.020 10.206 7.373 34.917 -99.200 -91.000 HIS 285 0.900 22.008 12.437 37.478 -99.200 -91.000 TYR 291 0.840 16.317 14.545 50.101 -99.200 -91.000 HIS 297 0.900 5.869 3.853 52.532 -99.200 -91.000 TRP 315 1.040 1.105 14.269 39.912 -99.200 -91.000 TRP6 315 1.020 1.781 12.119 39.190 -99.200 -91.000 TYR 318 0.840 10.319 18.248 32.689 -99.200 -91.000 TYR 322 0.840 8.452 19.543 18.886 -99.200 -91.000 TRP 332 1.040 4.302 30.451 25.495 -99.200 -91.000 TRP6 332 1.020 4.744 28.546 26.828 -99.200 -91.000 PHE 339 1.000 -0.879 23.630 31.434 -99.200 -91.000 PHE 359 1.000 13.197 23.347 30.499 -99.200 -91.000 TYR 361 0.840 15.992 13.739 31.777 -99.200 -91.000 PHE 375 1.000 20.392 4.260 31.317 -99.200 -91.000 TYR 378 0.840 18.233 1.987 35.519 -99.200 -91.000 TRP 380 1.040 14.482 6.353 45.012 -99.200 -91.000 TRP6 380 1.020 14.690 8.504 45.966 -99.200 -91.000 TRP 388 1.040 11.631 -0.130 32.363 -99.200 -91.000 TRP6 388 1.020 11.743 2.005 33.394 -99.200 -91.000 PHE 389 1.000 2.220 -2.734 36.930 -99.200 -91.000 HIS 412 0.900 4.074 3.620 49.522 -99.200 -91.000 TYR 414 0.840 4.742 -7.158 47.960 -99.200 -91.000 TYR 418 0.840 3.176 6.255 41.562 -99.200 -91.000 PHE 422 1.000 -0.116 8.726 35.061 -99.200 -91.000 HIS 430 0.900 3.003 3.458 25.900 -99.200 -91.000 HIS 431 0.900 0.457 4.775 36.088 -99.200 -91.000 TYR 437 0.840 14.785 -5.470 42.465 -99.200 -91.000 PHE 452 1.000 6.697 -6.503 36.961 -99.200 -91.000 PHE 459 1.000 -2.122 -1.016 38.265 -99.200 -91.000 TYR 464 0.840 -7.034 0.012 35.176 -99.200 -91.000 TYR 467 0.840 4.607 -0.352 26.467 -99.200 -91.000 PHE 473 1.000 7.082 -11.116 36.864 -99.200 -91.000 TYR 481 0.840 -2.966 -7.950 26.735 -99.200 -91.000 HIS 490 0.900 0.989 -20.481 21.972 -99.200 -91.000 PHE 515 1.000 -2.418 -21.190 25.643 -99.200 -91.000