============================================================================= 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. HIS 2 0.900 98.895 -2.248 45.945 -99.200 -91.000 PHE 3 1.000 97.652 2.016 48.902 -99.200 -91.000 PHE 5 1.000 98.593 9.863 50.272 -99.200 -91.000 TYR 9 0.840 98.432 26.182 44.535 -99.200 -91.000 PHE 18 1.000 84.735 10.208 50.662 -99.200 -91.000 PHE 38 1.000 75.914 14.056 32.501 -99.200 -91.000 PHE 44 1.000 68.794 11.377 46.690 -99.200 -91.000 PHE 48 1.000 83.695 3.393 44.714 -99.200 -91.000 TYR 58 0.840 76.696 24.020 43.669 -99.200 -91.000 PHE 64 1.000 71.026 15.565 35.036 -99.200 -91.000 PHE 76 1.000 71.858 14.063 29.199 -99.200 -91.000 PHE 93 1.000 82.614 -0.212 40.580 -99.200 -91.000 TYR 96 0.840 80.398 -1.968 35.775 -99.200 -91.000 PHE 98 1.000 86.577 -1.493 28.558 -99.200 -91.000 PHE 101 1.000 87.283 1.982 23.181 -99.200 -91.000 TYR 111 0.840 80.515 16.184 18.300 -99.200 -91.000 TYR 113 0.840 91.144 15.802 11.905 -99.200 -91.000 PHE 119 1.000 78.120 22.255 14.802 -99.200 -91.000 TRP 130 1.040 92.605 3.565 36.302 -99.200 -91.000 TRP6 130 1.020 94.608 3.475 37.587 -99.200 -91.000 HIS 135 0.900 87.557 -5.933 48.208 -99.200 -91.000 TYR 139 0.840 83.778 -8.565 34.188 -99.200 -91.000 HIS 140 0.900 82.519 -3.969 41.217 -99.200 -91.000 PHE 147 1.000 91.466 -2.000 26.512 -99.200 -91.000 PHE 148 1.000 88.870 4.908 27.049 -99.200 -91.000 HIS 150 0.900 95.963 3.071 18.344 -99.200 -91.000 PHE 163 1.000 98.181 20.216 45.942 -99.200 -91.000 PHE 181 1.000 90.482 13.205 37.892 -99.200 -91.000 PHE 182 1.000 90.176 5.898 33.211 -99.200 -91.000 TYR 188 0.840 86.985 7.147 44.963 -99.200 -91.000 TYR 200 0.840 94.496 22.711 44.177 -99.200 -91.000 TRP 221 1.040 99.646 5.127 34.872 -99.200 -91.000 TRP6 221 1.020 101.461 4.620 33.496 -99.200 -91.000 HIS 226 0.900 100.961 7.151 46.599 -99.200 -91.000 TRP 254 1.040 103.567 9.891 26.096 -99.200 -91.000 TRP6 254 1.020 105.771 9.317 26.695 -99.200 -91.000 HIS 273 0.900 101.147 -0.823 32.511 -99.200 -91.000 PHE 281 1.000 100.929 5.794 27.586 -99.200 -91.000 PHE 294 1.000 120.522 2.484 20.289 -99.200 -91.000 TYR 307 0.840 101.943 -12.160 36.459 -99.200 -91.000 PHE 311 1.000 93.203 -6.916 39.318 -99.200 -91.000 HIS 313 0.900 87.128 -13.032 45.019 -99.200 -91.000 PHE 315 1.000 93.882 -17.785 41.749 -99.200 -91.000 PHE 318 1.000 99.752 -15.763 45.349 -99.200 -91.000 TYR 319 0.840 96.917 -9.161 37.190 -99.200 -91.000 TRP 324 1.040 108.218 -7.764 48.637 -99.200 -91.000 TRP6 324 1.020 110.360 -7.390 49.605 -99.200 -91.000 TYR 327 0.840 114.967 -4.959 45.890 -99.200 -91.000 TYR 336 0.840 121.703 -5.939 30.213 -99.200 -91.000