============================================================================= 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 5.992 54.004 77.263 -99.200 -91.000 TYR 27 0.840 6.748 44.860 75.521 -99.200 -91.000 TYR 28 0.840 9.980 52.426 78.828 -99.200 -91.000 TYR 29 0.840 9.420 48.421 70.931 -99.200 -91.000 PHE 40 1.000 15.318 52.299 63.697 -99.200 -91.000 TYR 42 0.840 16.265 45.570 64.110 -99.200 -91.000 TYR 46 0.840 21.390 32.901 72.733 -99.200 -91.000 TRP 55 1.040 16.748 44.550 73.764 -99.200 -91.000 TRP6 55 1.020 18.285 42.758 73.582 -99.200 -91.000 PHE 62 1.000 17.176 48.690 77.891 -99.200 -91.000 PHE 63 1.000 20.966 48.863 85.430 -99.200 -91.000 TYR 66 0.840 19.293 37.624 75.449 -99.200 -91.000 HIS 74 0.900 20.163 51.919 70.756 -99.200 -91.000 TYR 75 0.840 27.266 55.240 75.121 -99.200 -91.000 TYR 76 0.840 30.889 51.275 73.140 -99.200 -91.000 TYR 81 0.840 24.441 60.365 63.305 -99.200 -91.000 TYR 83 0.840 35.646 60.154 64.102 -99.200 -91.000 TYR 84 0.840 32.747 57.969 60.179 -99.200 -91.000 HIS 88 0.900 36.370 62.838 59.576 -99.200 -91.000 TYR 93 0.840 24.669 53.238 56.551 -99.200 -91.000 HIS 105 0.900 22.439 38.221 73.103 -99.200 -91.000 TYR 106 0.840 24.868 35.839 62.736 -99.200 -91.000 TYR 110 0.840 29.590 34.518 63.699 -99.200 -91.000 PHE 114 1.000 28.062 39.054 59.657 -99.200 -91.000 TRP 115 1.040 28.090 46.923 55.781 -99.200 -91.000 TRP6 115 1.020 26.374 48.259 56.715 -99.200 -91.000 TYR 122 0.840 28.247 44.615 66.533 -99.200 -91.000 PHE 130 1.000 37.352 37.939 69.132 -99.200 -91.000 HIS 142 0.900 37.436 46.681 61.297 -99.200 -91.000 HIS 146 0.900 34.846 46.563 56.837 -99.200 -91.000 TYR 151 0.840 25.670 53.335 51.269 -99.200 -91.000 TYR 157 0.840 36.835 42.401 53.094 -99.200 -91.000 PHE 172 1.000 38.634 57.374 59.035 -99.200 -91.000 PHE 178 1.000 43.979 57.580 70.612 -99.200 -91.000 TYR 179 0.840 33.998 62.078 69.046 -99.200 -91.000 TRP 186 1.040 47.957 54.948 68.393 -99.200 -91.000 TRP6 186 1.020 47.236 55.907 66.354 -99.200 -91.000 TYR 193 0.840 42.427 38.115 70.770 -99.200 -91.000 TYR 211 0.840 49.132 40.997 68.933 -99.200 -91.000 HIS 216 0.900 59.581 47.334 53.828 -99.200 -91.000 TYR 217 0.840 54.072 46.400 48.335 -99.200 -91.000 TYR 221 0.840 48.900 35.197 52.461 -99.200 -91.000 HIS 231 0.900 40.131 40.321 57.855 -99.200 -91.000 TYR 242 0.840 52.339 54.166 66.148 -99.200 -91.000 HIS 250 0.900 58.577 50.167 60.453 -99.200 -91.000 TYR 251 0.840 61.494 47.280 58.434 -99.200 -91.000 PHE 267 1.000 45.288 57.260 55.761 -99.200 -91.000 TYR 268 0.840 35.288 61.910 55.539 -99.200 -91.000 TYR 274 0.840 41.930 63.374 45.635 -99.200 -91.000 PHE 281 1.000 48.799 47.751 50.470 -99.200 -91.000 TYR 296 0.840 46.718 69.693 56.652 -99.200 -91.000 PHE 310 1.000 51.176 55.801 52.409 -99.200 -91.000