============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 3 0.900 59.892 27.915 -15.865 -99.200 -91.000 PHE 4 1.000 61.278 32.792 -9.986 -99.200 -91.000 TYR 20 0.840 61.541 26.578 6.694 -99.200 -91.000 PHE 35 1.000 48.248 44.664 1.141 -99.200 -91.000 HIS 39 0.900 49.955 41.746 4.862 -99.200 -91.000 HIS 44 0.900 50.104 37.865 7.892 -99.200 -91.000 HIS 45 0.900 46.343 42.135 11.342 -99.200 -91.000 HIS 53 0.900 49.533 20.193 21.073 -99.200 -91.000 TYR 55 0.840 41.568 22.317 16.034 -99.200 -91.000 TYR 61 0.840 40.425 20.410 11.697 -99.200 -91.000 TRP 72 1.040 53.747 25.992 14.818 -99.200 -91.000 TRP6 72 1.020 54.204 27.564 13.110 -99.200 -91.000 TYR 73 0.840 57.981 22.521 20.913 -99.200 -91.000 HIS 80 0.900 66.837 36.862 14.380 -99.200 -91.000 HIS 81 0.900 62.752 37.308 13.718 -99.200 -91.000 PHE 84 1.000 54.500 26.485 21.927 -99.200 -91.000 PHE 92 1.000 35.916 28.843 30.807 -99.200 -91.000 PHE 100 1.000 36.197 24.449 21.273 -99.200 -91.000 HIS 111 0.900 43.789 11.725 17.745 -99.200 -91.000 TRP 127 1.040 44.632 28.215 35.399 -99.200 -91.000 TRP6 127 1.020 43.478 26.240 34.803 -99.200 -91.000 TYR 136 0.840 30.089 27.810 32.305 -99.200 -91.000 PHE 140 1.000 46.295 23.872 31.497 -99.200 -91.000 PHE 148 1.000 54.998 35.263 21.197 -99.200 -91.000 TYR 156 0.840 57.856 28.748 8.618 -99.200 -91.000 HIS 170 0.900 54.467 46.901 -0.503 -99.200 -91.000 PHE 176 1.000 45.809 33.139 -10.128 -99.200 -91.000 TYR 192 0.840 57.535 37.744 -11.999 -99.200 -91.000 TRP 204 1.040 42.503 40.590 -1.018 -99.200 -91.000 TRP6 204 1.020 43.531 40.927 1.088 -99.200 -91.000 TYR 221 0.840 31.825 35.585 8.507 -99.200 -91.000 PHE 227 1.000 47.094 42.694 22.403 -99.200 -91.000 PHE 228 1.000 39.884 44.613 26.589 -99.200 -91.000 TYR 235 0.840 43.073 38.137 34.857 -99.200 -91.000 PHE 241 1.000 44.292 33.853 32.886 -99.200 -91.000 PHE 244 1.000 40.848 33.134 27.616 -99.200 -91.000 TYR 253 0.840 32.906 35.702 24.079 -99.200 -91.000 TYR 254 0.840 39.977 34.587 19.499 -99.200 -91.000 PHE 256 1.000 46.117 34.710 22.062 -99.200 -91.000 PHE 259 1.000 52.103 35.805 26.016 -99.200 -91.000 TYR 268 0.840 31.126 37.102 20.272 -99.200 -91.000 PHE 271 1.000 28.949 40.101 15.501 -99.200 -91.000 PHE 284 1.000 38.942 47.338 19.399 -99.200 -91.000 TYR 287 0.840 31.713 47.856 12.203 -99.200 -91.000 PHE 297 1.000 34.970 35.424 28.167 -99.200 -91.000 TYR 301 0.840 31.774 33.706 31.517 -99.200 -91.000 TYR 317 0.840 37.784 34.488 12.834 -99.200 -91.000 HIS 324 0.900 35.421 20.614 9.296 -99.200 -91.000 PHE 325 1.000 41.928 24.476 8.687 -99.200 -91.000 HIS 330 0.900 41.625 24.320 -10.617 -99.200 -91.000 HIS 333 0.900 43.895 23.881 -14.791 -99.200 -91.000 PHE 342 1.000 44.044 27.452 5.590 -99.200 -91.000 HIS 345 0.900 39.487 25.824 12.522 -99.200 -91.000 PHE 347 1.000 50.320 31.763 12.259 -99.200 -91.000 PHE 349 1.000 45.377 22.665 12.617 -99.200 -91.000 HIS 368 0.900 51.517 15.800 6.706 -99.200 -91.000 PHE 373 1.000 42.056 19.733 6.674 -99.200 -91.000