============================================================================= 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 54.172 -5.475 43.594 -99.200 -91.000 PHE 11 1.000 47.275 -6.772 43.100 -99.200 -91.000 PHE 17 1.000 52.176 -14.655 28.419 -99.200 -91.000 TYR 29 0.840 48.250 14.640 9.857 -99.200 -91.000 HIS 46 0.900 43.788 27.008 4.210 -99.200 -91.000 TYR 56 0.840 57.987 22.582 -7.301 -99.200 -91.000 TYR 70 0.840 74.357 8.355 -9.127 -99.200 -91.000 PHE 80 1.000 79.346 8.098 -0.062 -99.200 -91.000 TYR 81 0.840 75.794 13.609 -4.041 -99.200 -91.000 TYR 85 0.840 67.902 11.060 -6.874 -99.200 -91.000 HIS 91 0.900 66.356 15.710 3.324 -99.200 -91.000 PHE 105 1.000 72.890 17.302 17.949 -99.200 -91.000 TYR 116 0.840 62.546 26.004 4.719 -99.200 -91.000 TYR 119 0.840 76.045 24.485 3.887 -99.200 -91.000 PHE 124 1.000 73.938 21.762 0.416 -99.200 -91.000 TYR 129 0.840 84.252 18.614 -6.687 -99.200 -91.000 HIS 144 0.900 80.336 11.834 6.122 -99.200 -91.000 TYR 145 0.840 76.552 17.995 2.484 -99.200 -91.000 HIS 151 0.900 71.721 28.309 14.909 -99.200 -91.000 PHE 152 1.000 72.583 19.695 8.910 -99.200 -91.000 TYR 171 0.840 69.232 18.415 31.768 -99.200 -91.000 TYR 185 0.840 65.675 15.851 10.565 -99.200 -91.000 PHE 186 1.000 65.578 8.296 15.048 -99.200 -91.000 HIS 197 0.900 66.582 0.844 25.506 -99.200 -91.000 PHE 200 1.000 64.205 6.520 20.097 -99.200 -91.000 PHE 202 1.000 70.631 8.569 29.352 -99.200 -91.000 PHE 212 1.000 64.264 11.325 20.639 -99.200 -91.000 PHE 213 1.000 60.829 13.873 10.388 -99.200 -91.000 TYR 219 0.840 64.115 -2.356 0.898 -99.200 -91.000 TYR 229 0.840 60.506 -2.243 11.862 -99.200 -91.000 TYR 241 0.840 62.206 3.754 24.587 -99.200 -91.000 PHE 254 1.000 50.944 21.725 1.872 -99.200 -91.000 TYR 257 0.840 54.405 23.909 8.439 -99.200 -91.000 PHE 274 1.000 55.371 16.206 21.762 -99.200 -91.000 TYR 281 0.840 60.705 1.816 -2.106 -99.200 -91.000 HIS 285 0.900 72.975 3.153 2.105 -99.200 -91.000 HIS 289 0.900 59.897 12.610 -5.752 -99.200 -91.000 HIS 296 0.900 50.462 15.896 -9.444 -99.200 -91.000 TYR 297 0.840 48.481 23.139 -2.170 -99.200 -91.000 TRP 303 1.040 48.980 29.903 -5.327 -99.200 -91.000 TRP6 303 1.020 49.257 29.222 -3.092 -99.200 -91.000 TRP 304 1.040 55.711 25.484 -10.756 -99.200 -91.000 TRP6 304 1.020 57.250 27.208 -10.198 -99.200 -91.000 TRP 312 1.040 62.911 25.874 -9.709 -99.200 -91.000 TRP6 312 1.020 64.439 27.281 -8.606 -99.200 -91.000 PHE 324 1.000 80.669 19.766 -11.454 -99.200 -91.000 PHE 339 1.000 100.522 16.528 10.665 -99.200 -91.000 TYR 343 0.840 94.523 16.009 21.840 -99.200 -91.000 HIS 360 0.900 108.498 11.687 3.201 -99.200 -91.000 TYR 364 0.840 112.258 11.005 0.411 -99.200 -91.000 HIS 367 0.900 109.044 10.164 -5.564 -99.200 -91.000 TYR 368 0.840 104.497 12.085 -0.844 -99.200 -91.000 HIS 372 0.900 94.870 21.530 -9.672 -99.200 -91.000 PHE 373 1.000 96.257 18.038 -1.622 -99.200 -91.000