============================================================================= 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 4 0.840 39.880 71.467 76.410 -99.200 -91.000 TYR 6 0.840 38.602 76.900 78.133 -99.200 -91.000 TYR 10 0.840 33.895 76.836 71.590 -99.200 -91.000 HIS 28 0.900 37.673 74.014 80.605 -99.200 -91.000 TYR 34 0.840 38.657 63.171 87.145 -99.200 -91.000 HIS 37 0.900 43.549 72.016 82.950 -99.200 -91.000 PHE 56 1.000 26.933 71.410 54.313 -99.200 -91.000 HIS 57 0.900 25.539 75.420 56.645 -99.200 -91.000 TYR 61 0.840 20.926 77.674 57.042 -99.200 -91.000 HIS 64 0.900 15.583 83.403 57.312 -99.200 -91.000 PHE 80 1.000 25.352 84.156 61.127 -99.200 -91.000 TYR 82 0.840 25.017 77.836 70.620 -99.200 -91.000 TRP 108 1.040 35.648 66.882 74.595 -99.200 -91.000 TRP6 108 1.020 35.159 64.793 73.658 -99.200 -91.000 TRP 112 1.040 26.485 71.240 67.776 -99.200 -91.000 TRP6 112 1.020 25.123 69.952 69.212 -99.200 -91.000 HIS 113 0.900 24.592 64.011 64.475 -99.200 -91.000 HIS 114 0.900 20.404 65.206 63.850 -99.200 -91.000 PHE 123 1.000 15.672 70.829 68.612 -99.200 -91.000 TYR 125 0.840 19.670 76.445 65.064 -99.200 -91.000 PHE 140 1.000 45.036 65.230 56.462 -99.200 -91.000 TYR 145 0.840 30.512 62.304 60.823 -99.200 -91.000 HIS 151 0.900 19.320 61.314 68.432 -99.200 -91.000 HIS 152 0.900 21.458 58.767 59.067 -99.200 -91.000 PHE 160 1.000 31.011 65.636 53.209 -99.200 -91.000 PHE 162 1.000 24.299 63.303 45.164 -99.200 -91.000 HIS 172 0.900 21.575 55.071 62.282 -99.200 -91.000 PHE 174 1.000 15.950 52.329 60.369 -99.200 -91.000 PHE 178 1.000 15.497 57.570 68.506 -99.200 -91.000 PHE 179 1.000 15.331 64.552 64.208 -99.200 -91.000 TYR 195 0.840 27.025 50.366 46.555 -99.200 -91.000 TYR 196 0.840 33.211 55.108 47.893 -99.200 -91.000 TYR 211 0.840 27.905 51.529 69.926 -99.200 -91.000 TYR 212 0.840 35.671 47.452 70.368 -99.200 -91.000 TYR 223 0.840 42.973 51.689 58.459 -99.200 -91.000 PHE 226 1.000 37.091 56.255 52.328 -99.200 -91.000 PHE 248 1.000 22.133 52.943 70.845 -99.200 -91.000 TYR 261 0.840 39.523 48.856 65.499 -99.200 -91.000 TRP 265 1.040 42.219 52.710 62.128 -99.200 -91.000 TRP6 265 1.020 40.087 53.635 61.717 -99.200 -91.000 TYR 277 0.840 20.450 65.544 74.233 -99.200 -91.000 TRP 286 1.040 31.654 63.776 75.154 -99.200 -91.000 TRP6 286 1.020 30.278 65.625 74.767 -99.200 -91.000 TYR 288 0.840 36.679 56.198 79.849 -99.200 -91.000 HIS 305 0.900 33.141 69.180 89.123 -99.200 -91.000 PHE 307 1.000 29.409 73.927 86.733 -99.200 -91.000 PHE 308 1.000 31.485 66.474 94.989 -99.200 -91.000 TYR 311 0.840 29.778 65.310 87.952 -99.200 -91.000 TYR 315 0.840 27.827 63.399 95.275 -99.200 -91.000 HIS 331 0.900 18.470 36.650 63.974 -99.200 -91.000 TYR 339 0.840 22.270 45.709 52.638 -99.200 -91.000 HIS 346 0.900 28.708 46.768 45.402 -99.200 -91.000