============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 3 1.000 30.473 14.958 85.397 -99.200 -91.000 PHE 15 1.000 20.070 9.778 97.450 -99.200 -91.000 TYR 19 0.840 10.565 6.869 100.062 -99.200 -91.000 HIS 25 0.900 14.371 1.797 97.941 -99.200 -91.000 PHE 44 1.000 30.043 11.277 95.351 -99.200 -91.000 HIS 59 0.900 28.597 12.949 113.160 -99.200 -91.000 PHE 67 1.000 30.740 9.855 100.261 -99.200 -91.000 PHE 68 1.000 36.365 16.278 100.293 -99.200 -91.000 HIS 74 0.900 17.795 26.495 103.262 -99.200 -91.000 PHE 81 1.000 22.133 31.629 113.579 -99.200 -91.000 TYR 89 0.840 21.975 27.124 115.559 -99.200 -91.000 PHE 114 1.000 13.836 37.824 101.315 -99.200 -91.000 PHE 119 1.000 8.806 25.794 105.517 -99.200 -91.000 TYR 128 0.840 20.048 35.584 113.750 -99.200 -91.000 PHE 129 1.000 23.508 35.701 103.041 -99.200 -91.000 PHE 133 1.000 28.735 37.130 104.161 -99.200 -91.000 PHE 144 1.000 26.185 24.655 98.463 -99.200 -91.000 HIS 146 0.900 18.277 28.441 99.092 -99.200 -91.000 HIS 151 0.900 20.626 40.065 92.269 -99.200 -91.000 PHE 154 1.000 22.888 35.794 97.636 -99.200 -91.000 HIS 171 0.900 22.877 25.181 96.039 -99.200 -91.000 PHE 173 1.000 21.852 33.010 88.822 -99.200 -91.000 TYR 189 0.840 34.467 30.595 90.668 -99.200 -91.000 PHE 192 1.000 23.595 27.734 85.471 -99.200 -91.000 TRP 222 1.040 15.720 17.308 97.513 -99.200 -91.000 TRP6 222 1.020 13.835 16.020 98.112 -99.200 -91.000 HIS 229 0.900 12.283 20.460 84.928 -99.200 -91.000 TYR 234 0.840 19.251 21.403 74.071 -99.200 -91.000 PHE 239 1.000 22.749 7.243 84.701 -99.200 -91.000 TRP 245 1.040 15.546 -0.125 95.038 -99.200 -91.000 TRP6 245 1.020 16.490 -2.259 95.443 -99.200 -91.000 HIS 249 0.900 16.925 -2.294 86.928 -99.200 -91.000 HIS 259 0.900 19.635 10.308 87.607 -99.200 -91.000 TYR 283 0.840 37.753 17.547 88.936 -99.200 -91.000 PHE 290 1.000 33.155 25.457 97.110 -99.200 -91.000 PHE 291 1.000 36.980 19.832 97.206 -99.200 -91.000