============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 4 1.000 54.224 -5.580 43.288 -99.200 -91.000 PHE 11 1.000 47.333 -7.048 42.758 -99.200 -91.000 PHE 17 1.000 52.429 -14.689 28.094 -99.200 -91.000 TYR 29 0.840 48.414 14.825 10.050 -99.200 -91.000 HIS 46 0.900 43.938 27.423 4.755 -99.200 -91.000 TYR 56 0.840 57.980 22.807 -7.154 -99.200 -91.000 TYR 70 0.840 73.945 8.407 -9.027 -99.200 -91.000 PHE 80 1.000 79.586 8.225 1.050 -99.200 -91.000 TYR 81 0.840 75.636 13.537 -3.667 -99.200 -91.000 TYR 85 0.840 67.857 11.354 -6.563 -99.200 -91.000 HIS 91 0.900 65.460 14.850 5.549 -99.200 -91.000 PHE 105 1.000 73.027 17.366 17.981 -99.200 -91.000 TYR 108 0.840 76.094 8.730 5.772 -99.200 -91.000 TYR 116 0.840 62.823 26.382 5.024 -99.200 -91.000 TYR 119 0.840 76.252 24.703 4.055 -99.200 -91.000 PHE 124 1.000 73.981 22.091 0.596 -99.200 -91.000 TYR 129 0.840 84.243 18.504 -6.462 -99.200 -91.000 HIS 144 0.900 80.458 11.954 6.070 -99.200 -91.000 TYR 145 0.840 76.686 18.310 2.580 -99.200 -91.000 HIS 151 0.900 71.900 28.341 15.081 -99.200 -91.000 PHE 152 1.000 72.796 19.694 9.028 -99.200 -91.000 TYR 171 0.840 69.457 18.310 31.782 -99.200 -91.000 TYR 185 0.840 65.697 16.020 10.563 -99.200 -91.000 PHE 186 1.000 65.895 8.406 15.018 -99.200 -91.000 HIS 197 0.900 66.824 0.831 25.399 -99.200 -91.000 PHE 200 1.000 64.241 6.739 20.111 -99.200 -91.000 PHE 202 1.000 70.905 8.423 29.314 -99.200 -91.000 PHE 212 1.000 64.466 11.315 20.661 -99.200 -91.000 PHE 213 1.000 60.969 13.950 10.411 -99.200 -91.000 TYR 219 0.840 64.085 -2.444 1.011 -99.200 -91.000 TYR 229 0.840 60.670 -2.148 11.842 -99.200 -91.000 TYR 241 0.840 62.463 3.761 24.492 -99.200 -91.000 PHE 254 1.000 51.149 22.184 2.217 -99.200 -91.000 TYR 257 0.840 54.536 24.086 8.594 -99.200 -91.000 PHE 274 1.000 55.532 16.184 21.735 -99.200 -91.000 TYR 281 0.840 56.530 5.166 -1.555 -99.200 -91.000 HIS 284 0.900 59.794 12.889 -5.581 -99.200 -91.000 HIS 291 0.900 50.218 16.634 -9.645 -99.200 -91.000 TYR 292 0.840 48.624 23.566 -1.913 -99.200 -91.000 TRP 298 1.040 49.327 30.294 -4.795 -99.200 -91.000 TRP6 298 1.020 49.580 29.445 -2.596 -99.200 -91.000 TRP 299 1.040 55.784 25.730 -10.542 -99.200 -91.000 TRP6 299 1.020 57.395 27.384 -9.958 -99.200 -91.000 TRP 307 1.040 63.082 26.135 -9.401 -99.200 -91.000 TRP6 307 1.020 64.580 27.668 -8.398 -99.200 -91.000 PHE 319 1.000 80.552 19.362 -10.954 -99.200 -91.000 PHE 334 1.000 100.714 16.737 10.695 -99.200 -91.000 TYR 338 0.840 94.788 15.988 21.932 -99.200 -91.000 HIS 355 0.900 108.725 11.902 3.245 -99.200 -91.000 TYR 359 0.840 112.420 11.167 0.357 -99.200 -91.000 HIS 362 0.900 109.216 10.517 -5.650 -99.200 -91.000 TYR 363 0.840 104.708 12.312 -0.699 -99.200 -91.000 HIS 367 0.900 96.727 17.820 -8.119 -99.200 -91.000 PHE 368 1.000 96.367 18.231 -1.454 -99.200 -91.000