============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 6 1.000 41.819 66.070 83.740 -99.200 -91.000 TYR 11 0.840 37.788 59.187 87.672 -99.200 -91.000 PHE 13 1.000 42.453 64.166 78.624 -99.200 -91.000 TYR 14 0.840 42.514 60.014 84.344 -99.200 -91.000 HIS 21 0.900 50.205 51.424 73.226 -99.200 -91.000 TYR 24 0.840 48.090 59.742 73.722 -99.200 -91.000 PHE 28 1.000 47.691 64.909 77.420 -99.200 -91.000 TYR 31 0.840 54.939 70.062 83.059 -99.200 -91.000 TRP 34 1.040 57.035 57.222 76.240 -99.200 -91.000 TRP6 34 1.020 56.176 56.200 74.292 -99.200 -91.000 TYR 35 0.840 51.274 62.588 79.933 -99.200 -91.000 TYR 39 0.840 46.304 46.670 88.049 -99.200 -91.000 PHE 51 1.000 60.276 52.380 82.808 -99.200 -91.000 TYR 64 0.840 61.423 78.561 91.338 -99.200 -91.000 HIS 69 0.900 69.724 70.904 100.511 -99.200 -91.000 PHE 77 1.000 60.115 64.016 94.797 -99.200 -91.000 HIS 83 0.900 63.551 53.957 98.247 -99.200 -91.000 PHE 94 1.000 54.860 56.739 109.122 -99.200 -91.000 TYR 102 0.840 50.676 55.753 115.403 -99.200 -91.000 TYR 105 0.840 45.714 61.662 119.441 -99.200 -91.000 HIS 111 0.900 33.389 59.039 119.495 -99.200 -91.000 HIS 112 0.900 38.107 68.002 120.759 -99.200 -91.000 PHE 129 1.000 35.146 63.769 111.059 -99.200 -91.000 PHE 131 1.000 44.034 71.305 108.833 -99.200 -91.000 PHE 136 1.000 44.204 68.311 117.237 -99.200 -91.000 TRP 155 1.040 55.795 76.268 106.909 -99.200 -91.000 TRP6 155 1.020 56.713 75.567 108.967 -99.200 -91.000 PHE 165 1.000 52.071 66.986 84.564 -99.200 -91.000 TYR 185 0.840 58.816 73.976 113.905 -99.200 -91.000 PHE 186 1.000 59.525 69.845 110.709 -99.200 -91.000 HIS 196 0.900 66.641 68.485 127.601 -99.200 -91.000 HIS 231 0.900 49.490 68.713 108.352 -99.200 -91.000 HIS 248 0.900 28.471 56.410 94.082 -99.200 -91.000 TYR 272 0.840 33.740 55.250 91.369 -99.200 -91.000 TYR 301 0.840 54.992 63.087 83.278 -99.200 -91.000 PHE 314 1.000 40.626 47.210 89.719 -99.200 -91.000 PHE 320 1.000 31.741 53.779 96.168 -99.200 -91.000 HIS 329 0.900 43.704 50.441 96.278 -99.200 -91.000 PHE 332 1.000 47.269 53.594 100.248 -99.200 -91.000 HIS 334 0.900 53.175 46.706 92.402 -99.200 -91.000 HIS 336 0.900 62.557 48.132 94.413 -99.200 -91.000 HIS 337 0.900 61.023 55.044 95.137 -99.200 -91.000 TRP 367 1.040 30.231 67.196 93.490 -99.200 -91.000 TRP6 367 1.020 28.239 66.887 94.715 -99.200 -91.000 TYR 369 0.840 36.582 66.959 92.695 -99.200 -91.000 PHE 373 1.000 44.989 69.482 85.358 -99.200 -91.000 PHE 375 1.000 49.075 65.144 95.074 -99.200 -91.000 PHE 385 1.000 25.579 67.638 111.903 -99.200 -91.000