============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 4 0.840 139.227 30.653 42.671 -99.200 -91.000 TYR 6 0.840 129.774 36.864 41.910 -99.200 -91.000 TYR 11 0.840 130.170 52.471 47.089 -99.200 -91.000 TYR 14 0.840 135.763 47.178 43.830 -99.200 -91.000 TRP 15 1.040 136.400 52.217 44.708 -99.200 -91.000 TRP6 15 1.020 137.336 52.082 42.532 -99.200 -91.000 PHE 39 1.000 136.433 56.109 47.614 -99.200 -91.000 HIS 47 0.900 114.216 60.100 43.436 -99.200 -91.000 HIS 49 0.900 111.030 57.490 41.250 -99.200 -91.000 PHE 52 1.000 113.269 48.710 40.591 -99.200 -91.000 PHE 56 1.000 116.817 44.980 41.022 -99.200 -91.000 TYR 58 0.840 125.631 49.568 43.268 -99.200 -91.000 TRP 82 1.040 99.953 55.574 44.447 -99.200 -91.000 TRP6 82 1.020 101.116 54.219 42.873 -99.200 -91.000 TYR 84 0.840 103.389 58.289 48.890 -99.200 -91.000 PHE 100 1.000 117.856 41.192 36.062 -99.200 -91.000 PHE 111 1.000 111.802 42.792 42.011 -99.200 -91.000 PHE 127 1.000 110.426 51.710 53.990 -99.200 -91.000 TYR 134 0.840 106.852 53.173 58.219 -99.200 -91.000 HIS 142 0.900 125.775 50.713 54.608 -99.200 -91.000 PHE 146 1.000 125.013 39.766 44.332 -99.200 -91.000 HIS 153 0.900 140.774 25.313 54.138 -99.200 -91.000 PHE 163 1.000 135.266 41.385 54.491 -99.200 -91.000 HIS 164 0.900 126.700 39.788 54.429 -99.200 -91.000 PHE 165 1.000 133.777 33.095 49.357 -99.200 -91.000 PHE 187 1.000 137.999 40.800 50.451 -99.200 -91.000 HIS 199 0.900 128.021 38.718 28.688 -99.200 -91.000 TYR 210 0.840 132.104 70.798 30.241 -99.200 -91.000 HIS 211 0.900 126.674 74.548 32.934 -99.200 -91.000 PHE 214 1.000 123.061 70.667 43.591 -99.200 -91.000 HIS 234 0.900 114.214 47.856 28.285 -99.200 -91.000 PHE 237 1.000 121.509 50.139 29.636 -99.200 -91.000 TYR 240 0.840 127.724 46.889 31.338 -99.200 -91.000 PHE 244 1.000 128.351 50.451 36.764 -99.200 -91.000 TYR 249 0.840 135.354 59.023 37.536 -99.200 -91.000 TYR 251 0.840 143.541 65.005 36.008 -99.200 -91.000 TYR 252 0.840 146.487 58.714 31.403 -99.200 -91.000 TYR 258 0.840 143.649 59.912 27.346 -99.200 -91.000 TYR 265 0.840 141.461 61.332 41.022 -99.200 -91.000 HIS 269 0.900 125.361 53.557 40.199 -99.200 -91.000 TRP 274 1.040 123.776 59.897 36.197 -99.200 -91.000 TRP6 274 1.020 125.679 61.126 36.906 -99.200 -91.000 TRP 275 1.040 123.192 51.862 36.295 -99.200 -91.000 TRP6 275 1.020 121.268 50.636 36.929 -99.200 -91.000 TYR 289 0.840 137.324 69.046 37.848 -99.200 -91.000 PHE 291 1.000 131.773 65.658 45.116 -99.200 -91.000 PHE 294 1.000 135.795 61.887 42.318 -99.200 -91.000 TYR 301 0.840 143.328 65.592 26.878 -99.200 -91.000 TYR 302 0.840 139.485 63.495 34.610 -99.200 -91.000 TYR 311 0.840 128.043 42.067 30.715 -99.200 -91.000 PHE 320 1.000 135.063 65.109 32.261 -99.200 -91.000 TYR 324 0.840 135.175 83.295 29.768 -99.200 -91.000 PHE 355 1.000 117.010 75.679 29.105 -99.200 -91.000 PHE 379 1.000 115.077 85.392 23.172 -99.200 -91.000 TYR 385 0.840 112.588 83.584 27.622 -99.200 -91.000 PHE 391 1.000 132.085 80.149 26.852 -99.200 -91.000 PHE 394 1.000 138.165 79.088 27.999 -99.200 -91.000