============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 37.980 21.768 28.258 -99.200 -91.000 PHE 14 1.000 53.342 43.206 24.353 -99.200 -91.000 PHE 39 1.000 52.758 35.264 31.028 -99.200 -91.000 TYR 40 0.840 54.837 27.722 32.756 -99.200 -91.000 TYR 44 0.840 41.790 24.521 26.535 -99.200 -91.000 PHE 51 1.000 33.504 30.136 39.420 -99.200 -91.000 PHE 54 1.000 36.617 29.217 43.508 -99.200 -91.000 TYR 60 0.840 33.845 33.255 45.689 -99.200 -91.000 PHE 67 1.000 26.693 42.997 44.619 -99.200 -91.000 PHE 71 1.000 23.935 45.392 34.472 -99.200 -91.000 PHE 73 1.000 22.371 40.655 23.457 -99.200 -91.000 TRP 84 1.040 23.139 46.111 24.078 -99.200 -91.000 TRP6 84 1.020 23.190 48.001 22.676 -99.200 -91.000 TRP 85 1.040 24.867 45.019 28.059 -99.200 -91.000 TRP6 85 1.020 25.441 42.785 28.530 -99.200 -91.000 TRP 93 1.040 28.596 29.957 39.531 -99.200 -91.000 TRP6 93 1.020 29.154 27.729 39.018 -99.200 -91.000 HIS 95 0.900 20.442 28.652 38.174 -99.200 -91.000 HIS 105 0.900 22.186 23.936 28.154 -99.200 -91.000 HIS 109 0.900 29.127 26.348 25.589 -99.200 -91.000 HIS 113 0.900 25.572 36.243 34.392 -99.200 -91.000 TRP 116 1.040 39.868 42.262 38.949 -99.200 -91.000 TRP6 116 1.020 40.908 42.453 41.074 -99.200 -91.000 TYR 122 0.840 39.238 28.735 38.784 -99.200 -91.000 TRP 125 1.040 40.480 26.120 45.123 -99.200 -91.000 TRP6 125 1.020 40.107 25.001 43.083 -99.200 -91.000 TRP 136 1.040 43.970 38.721 28.096 -99.200 -91.000 TRP6 136 1.020 43.448 39.597 25.970 -99.200 -91.000 TYR 138 0.840 54.874 38.364 24.887 -99.200 -91.000 HIS 145 0.900 55.766 44.824 15.151 -99.200 -91.000 PHE 149 1.000 41.047 40.796 13.562 -99.200 -91.000 TRP 151 1.040 42.936 35.673 12.824 -99.200 -91.000 TRP6 151 1.020 41.464 35.714 14.668 -99.200 -91.000 HIS 161 0.900 32.923 32.882 10.724 -99.200 -91.000 TYR 162 0.840 41.882 31.109 11.971 -99.200 -91.000 TRP 166 1.040 25.514 40.145 16.084 -99.200 -91.000 TRP6 166 1.020 24.128 39.761 17.960 -99.200 -91.000 PHE 170 1.000 24.699 44.185 19.702 -99.200 -91.000 PHE 180 1.000 30.109 27.241 18.684 -99.200 -91.000 PHE 189 1.000 35.061 29.513 16.682 -99.200 -91.000 TYR 194 0.840 53.062 33.572 22.227 -99.200 -91.000 TYR 197 0.840 42.771 25.800 21.727 -99.200 -91.000 TRP 204 1.040 33.865 41.819 26.708 -99.200 -91.000 TRP6 204 1.020 35.514 43.411 26.140 -99.200 -91.000 TRP 206 1.040 36.545 40.077 35.397 -99.200 -91.000 TRP6 206 1.020 36.089 42.370 35.716 -99.200 -91.000 TRP 210 1.040 43.613 49.646 40.703 -99.200 -91.000 TRP6 210 1.020 41.336 49.424 41.284 -99.200 -91.000 TRP 211 1.040 39.911 52.674 32.032 -99.200 -91.000 TRP6 211 1.020 39.875 51.570 29.933 -99.200 -91.000 HIS 214 0.900 45.066 60.375 30.566 -99.200 -91.000 HIS 215 0.900 47.641 53.384 28.294 -99.200 -91.000 TYR 239 0.840 27.543 35.813 23.794 -99.200 -91.000 HIS 241 0.900 28.837 43.256 12.886 -99.200 -91.000 TYR 244 0.840 27.740 46.206 19.207 -99.200 -91.000 TYR 245 0.840 37.608 46.701 14.526 -99.200 -91.000 TYR 247 0.840 35.962 41.783 16.043 -99.200 -91.000 PHE 266 1.000 38.038 33.445 36.027 -99.200 -91.000