============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 13 1.000 31.233 12.461 50.123 -99.200 -91.000 HIS 14 0.900 29.078 5.347 45.834 -99.200 -91.000 PHE 15 1.000 25.811 2.645 53.740 -99.200 -91.000 PHE 20 1.000 17.645 -6.409 55.870 -99.200 -91.000 TRP 24 1.040 17.515 1.998 58.005 -99.200 -91.000 TRP6 24 1.020 15.302 2.543 57.366 -99.200 -91.000 PHE 28 1.000 21.994 9.885 64.215 -99.200 -91.000 TYR 30 0.840 30.566 2.860 62.411 -99.200 -91.000 HIS 33 0.900 28.969 5.473 69.923 -99.200 -91.000 PHE 41 1.000 24.972 13.323 71.598 -99.200 -91.000 PHE 49 1.000 16.953 13.033 70.099 -99.200 -91.000 TYR 57 0.840 11.515 11.676 60.680 -99.200 -91.000 TYR 62 0.840 12.204 11.970 49.407 -99.200 -91.000 HIS 63 0.900 9.488 14.990 51.979 -99.200 -91.000 TRP 65 1.040 13.671 5.592 61.311 -99.200 -91.000 TRP6 65 1.020 14.783 7.224 62.618 -99.200 -91.000 HIS 67 0.900 14.642 12.851 53.163 -99.200 -91.000 HIS 73 0.900 26.035 7.897 54.344 -99.200 -91.000 TYR 76 0.840 30.100 8.928 59.222 -99.200 -91.000 PHE 86 1.000 31.926 22.095 58.599 -99.200 -91.000 HIS 101 0.900 15.865 16.372 57.086 -99.200 -91.000 HIS 105 0.900 7.084 16.429 54.860 -99.200 -91.000 PHE 108 1.000 -0.718 16.060 51.767 -99.200 -91.000 TYR 112 0.840 -2.781 20.213 50.372 -99.200 -91.000 PHE 116 1.000 -6.848 21.296 54.499 -99.200 -91.000 HIS 118 0.900 -2.337 21.626 59.042 -99.200 -91.000 TYR 124 0.840 5.333 26.607 63.625 -99.200 -91.000 HIS 132 0.900 4.883 20.170 63.434 -99.200 -91.000 HIS 133 0.900 9.600 19.018 59.353 -99.200 -91.000 PHE 134 1.000 14.346 24.492 66.939 -99.200 -91.000 HIS 146 0.900 12.790 10.572 75.431 -99.200 -91.000 PHE 149 1.000 22.105 18.261 71.894 -99.200 -91.000 TYR 157 0.840 19.159 22.508 75.807 -99.200 -91.000 TYR 176 0.840 20.014 25.793 46.160 -99.200 -91.000 PHE 177 1.000 15.808 27.621 44.114 -99.200 -91.000 TYR 187 0.840 34.974 29.507 45.055 -99.200 -91.000 HIS 195 0.900 38.556 31.286 60.361 -99.200 -91.000 HIS 199 0.900 31.002 35.651 55.032 -99.200 -91.000 TRP 220 1.040 19.926 4.994 36.103 -99.200 -91.000 TRP6 220 1.020 18.641 6.988 36.120 -99.200 -91.000 TYR 231 0.840 8.551 12.978 39.852 -99.200 -91.000 PHE 234 1.000 7.410 16.655 44.928 -99.200 -91.000 TRP 235 1.040 3.009 12.500 39.939 -99.200 -91.000 TRP6 235 1.020 3.999 10.455 39.261 -99.200 -91.000 PHE 267 1.000 15.803 18.951 42.032 -99.200 -91.000 TYR 268 0.840 19.480 15.339 38.493 -99.200 -91.000 TYR 276 0.840 24.642 17.764 45.552 -99.200 -91.000 TRP 300 1.040 17.016 11.803 35.768 -99.200 -91.000 TRP6 300 1.020 14.993 10.548 35.650 -99.200 -91.000