============================================================================= 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 27.618 3.421 12.232 -99.200 -91.000 TYR 12 0.840 36.259 -0.201 1.973 -99.200 -91.000 PHE 15 1.000 36.105 -8.603 1.086 -99.200 -91.000 HIS 31 0.900 30.039 -24.308 -14.768 -99.200 -91.000 TYR 46 0.840 36.286 -7.502 -13.665 -99.200 -91.000 HIS 53 0.900 37.655 -20.497 -9.401 -99.200 -91.000 TYR 71 0.840 13.939 6.520 -20.829 -99.200 -91.000 TRP 78 1.040 16.405 13.306 -22.992 -99.200 -91.000 TRP6 78 1.020 15.335 11.942 -21.382 -99.200 -91.000 TYR 79 0.840 22.933 10.645 -18.120 -99.200 -91.000 HIS 91 0.900 30.212 4.467 -0.256 -99.200 -91.000 TYR 97 0.840 35.690 -3.635 -9.342 -99.200 -91.000 PHE 101 1.000 35.297 -2.232 -15.077 -99.200 -91.000 PHE 108 1.000 23.771 14.113 -6.940 -99.200 -91.000 TRP 116 1.040 13.542 28.248 -4.825 -99.200 -91.000 TRP6 116 1.020 13.399 30.465 -4.030 -99.200 -91.000 TYR 117 0.840 15.421 24.112 3.431 -99.200 -91.000 PHE 118 1.000 5.589 26.025 -0.900 -99.200 -91.000 TYR 138 0.840 10.308 22.303 10.980 -99.200 -91.000 TYR 153 0.840 20.748 11.956 13.024 -99.200 -91.000 TYR 171 0.840 25.987 -2.779 25.397 -99.200 -91.000 TYR 176 0.840 21.845 3.126 21.282 -99.200 -91.000 TYR 179 0.840 16.436 2.488 22.118 -99.200 -91.000 TYR 184 0.840 19.357 7.860 20.047 -99.200 -91.000 TYR 209 0.840 11.639 10.634 12.346 -99.200 -91.000 TYR 210 0.840 8.166 2.693 8.988 -99.200 -91.000 PHE 213 1.000 19.535 6.176 16.153 -99.200 -91.000 HIS 219 0.900 21.259 8.807 5.237 -99.200 -91.000 PHE 223 1.000 22.994 10.878 2.009 -99.200 -91.000 TYR 225 0.840 29.684 12.878 10.723 -99.200 -91.000 PHE 229 1.000 27.620 12.136 -0.981 -99.200 -91.000 TYR 244 0.840 27.151 -7.602 -20.968 -99.200 -91.000 HIS 252 0.900 24.825 -17.870 -20.702 -99.200 -91.000 PHE 253 1.000 22.491 -9.532 -20.563 -99.200 -91.000 TYR 271 0.840 19.357 -21.066 -18.104 -99.200 -91.000 TYR 285 0.840 32.283 -24.324 -4.694 -99.200 -91.000 PHE 300 1.000 17.409 -21.552 -3.321 -99.200 -91.000 HIS 310 0.900 11.038 -15.197 10.310 -99.200 -91.000 HIS 316 0.900 10.011 -2.493 5.596 -99.200 -91.000 TYR 317 0.840 14.424 -5.420 -0.060 -99.200 -91.000 PHE 324 1.000 14.289 10.098 -13.246 -99.200 -91.000 PHE 331 1.000 11.533 24.931 -14.014 -99.200 -91.000 TRP 332 1.040 17.302 23.763 -13.120 -99.200 -91.000 TRP6 332 1.020 15.986 22.562 -14.675 -99.200 -91.000 HIS 338 0.900 23.724 27.259 -12.501 -99.200 -91.000 PHE 350 1.000 13.811 15.405 0.587 -99.200 -91.000 TYR 352 0.840 17.995 14.943 -4.836 -99.200 -91.000 TYR 353 0.840 16.378 22.129 -8.583 -99.200 -91.000 HIS 356 0.900 23.928 15.029 -15.728 -99.200 -91.000 PHE 358 1.000 21.773 15.139 -20.485 -99.200 -91.000 TYR 368 0.840 15.403 9.546 -4.289 -99.200 -91.000 PHE 376 1.000 0.385 11.494 -2.226 -99.200 -91.000 PHE 377 1.000 4.413 11.114 -6.035 -99.200 -91.000 PHE 382 1.000 4.694 8.986 -17.400 -99.200 -91.000 PHE 390 1.000 4.350 19.082 -15.516 -99.200 -91.000 HIS 397 0.900 12.114 25.940 -9.042 -99.200 -91.000 PHE 407 1.000 9.347 27.447 -19.332 -99.200 -91.000 TYR 409 0.840 9.177 14.865 -22.571 -99.200 -91.000 TRP 416 1.040 14.133 2.171 -8.386 -99.200 -91.000 TRP6 416 1.020 15.088 0.629 -9.897 -99.200 -91.000 TYR 421 0.840 13.187 -9.389 -14.008 -99.200 -91.000 PHE 429 1.000 18.776 -5.778 7.555 -99.200 -91.000 TYR 432 0.840 14.385 -6.012 19.052 -99.200 -91.000 PHE 434 1.000 21.248 -3.218 10.393 -99.200 -91.000 HIS 436 0.900 15.479 -13.145 14.707 -99.200 -91.000 PHE 437 1.000 14.912 -11.684 10.452 -99.200 -91.000 TYR 449 0.840 29.827 -20.231 -0.856 -99.200 -91.000 PHE 450 1.000 21.758 -17.689 -0.454 -99.200 -91.000 TYR 454 0.840 19.740 -10.655 0.403 -99.200 -91.000 HIS 459 0.900 21.015 -3.147 4.933 -99.200 -91.000 TRP 461 1.040 25.076 3.973 0.918 -99.200 -91.000 TRP6 461 1.020 25.051 6.034 -0.241 -99.200 -91.000