============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 24 0.840 5.974 53.944 77.222 -99.200 -91.000 TYR 27 0.840 6.743 44.846 75.515 -99.200 -91.000 TYR 28 0.840 9.963 52.377 78.837 -99.200 -91.000 TYR 29 0.840 9.408 48.417 70.939 -99.200 -91.000 PHE 40 1.000 15.293 52.282 63.701 -99.200 -91.000 TYR 42 0.840 16.257 45.535 64.108 -99.200 -91.000 TYR 46 0.840 21.349 32.899 72.738 -99.200 -91.000 TRP 55 1.040 16.731 44.545 73.768 -99.200 -91.000 TRP6 55 1.020 18.274 42.762 73.585 -99.200 -91.000 PHE 62 1.000 17.185 48.683 77.878 -99.200 -91.000 PHE 63 1.000 20.965 48.820 85.438 -99.200 -91.000 TYR 66 0.840 19.278 37.616 75.424 -99.200 -91.000 HIS 74 0.900 20.145 51.898 70.751 -99.200 -91.000 TYR 75 0.840 27.255 55.188 75.127 -99.200 -91.000 TYR 76 0.840 30.883 51.266 73.143 -99.200 -91.000 TYR 81 0.840 24.414 60.340 63.331 -99.200 -91.000 TYR 83 0.840 35.635 60.158 64.107 -99.200 -91.000 TYR 84 0.840 32.718 57.953 60.197 -99.200 -91.000 HIS 88 0.900 36.350 62.819 59.595 -99.200 -91.000 TYR 93 0.840 24.679 53.215 56.557 -99.200 -91.000 HIS 105 0.900 22.413 38.227 73.101 -99.200 -91.000 TYR 106 0.840 24.771 35.838 62.730 -99.200 -91.000 TYR 110 0.840 29.499 34.482 63.711 -99.200 -91.000 PHE 114 1.000 28.081 39.053 59.618 -99.200 -91.000 TRP 115 1.040 28.105 46.924 55.771 -99.200 -91.000 TRP6 115 1.020 26.360 48.217 56.708 -99.200 -91.000 TYR 122 0.840 28.222 44.589 66.537 -99.200 -91.000 PHE 130 1.000 37.290 37.990 69.108 -99.200 -91.000 HIS 142 0.900 37.425 46.666 61.310 -99.200 -91.000 HIS 146 0.900 34.841 46.568 56.875 -99.200 -91.000 TYR 151 0.840 25.663 53.302 51.288 -99.200 -91.000 TYR 157 0.840 36.842 42.428 53.114 -99.200 -91.000 PHE 172 1.000 38.602 57.361 59.029 -99.200 -91.000 PHE 178 1.000 43.961 57.546 70.611 -99.200 -91.000 TYR 179 0.840 33.967 62.014 69.039 -99.200 -91.000 TRP 186 1.040 47.932 54.945 68.395 -99.200 -91.000 TRP6 186 1.020 47.209 55.895 66.351 -99.200 -91.000 TYR 193 0.840 42.390 38.133 70.737 -99.200 -91.000 TYR 211 0.840 49.142 40.955 68.867 -99.200 -91.000 HIS 216 0.900 59.577 47.401 53.863 -99.200 -91.000 TYR 217 0.840 54.058 46.400 48.356 -99.200 -91.000 TYR 221 0.840 48.912 35.205 52.441 -99.200 -91.000 HIS 231 0.900 40.136 40.325 57.839 -99.200 -91.000 TYR 242 0.840 52.374 54.141 66.141 -99.200 -91.000 HIS 250 0.900 58.572 50.165 60.466 -99.200 -91.000 TYR 251 0.840 61.493 47.268 58.429 -99.200 -91.000 PHE 267 1.000 45.257 57.222 55.767 -99.200 -91.000 TYR 268 0.840 35.273 61.865 55.576 -99.200 -91.000 TYR 274 0.840 41.917 63.364 45.672 -99.200 -91.000 PHE 281 1.000 48.764 47.756 50.474 -99.200 -91.000 TYR 296 0.840 46.711 69.709 56.689 -99.200 -91.000 PHE 310 1.000 51.165 55.819 52.457 -99.200 -91.000