============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TYR 7 0.840 54.735 46.641 74.388 -99.200 -91.000 PHE 12 1.000 44.796 54.855 76.220 -99.200 -91.000 TYR 18 0.840 45.091 67.075 60.906 -99.200 -91.000 TYR 36 0.840 35.065 69.208 51.830 -99.200 -91.000 PHE 45 1.000 39.322 72.173 68.935 -99.200 -91.000 TYR 47 0.840 46.293 68.200 67.553 -99.200 -91.000 TRP 49 1.040 48.019 66.719 56.583 -99.200 -91.000 TRP6 49 1.020 45.896 67.670 56.230 -99.200 -91.000 PHE 51 1.000 50.189 66.985 53.423 -99.200 -91.000 PHE 57 1.000 54.783 64.535 48.752 -99.200 -91.000 PHE 61 1.000 51.674 67.122 46.746 -99.200 -91.000 PHE 75 1.000 55.242 69.178 51.941 -99.200 -91.000 HIS 82 0.900 59.584 51.497 55.692 -99.200 -91.000 TRP 83 1.040 56.008 51.901 46.724 -99.200 -91.000 TRP6 83 1.020 53.946 52.643 47.603 -99.200 -91.000 TYR 85 0.840 56.896 43.287 43.484 -99.200 -91.000 TRP 88 1.040 58.758 37.213 51.851 -99.200 -91.000 TRP6 88 1.020 59.870 38.763 53.256 -99.200 -91.000 TYR 105 0.840 40.975 41.113 42.217 -99.200 -91.000 TYR 107 0.840 42.086 50.573 43.032 -99.200 -91.000 TYR 113 0.840 44.520 49.573 45.866 -99.200 -91.000 HIS 115 0.900 55.270 47.394 45.474 -99.200 -91.000 TYR 119 0.840 54.242 53.521 53.550 -99.200 -91.000 PHE 123 1.000 57.155 47.856 55.696 -99.200 -91.000 PHE 124 1.000 50.156 54.278 59.107 -99.200 -91.000 TRP 125 1.040 52.760 50.530 61.413 -99.200 -91.000 TRP6 125 1.020 54.484 49.455 62.631 -99.200 -91.000 HIS 127 0.900 58.395 58.767 56.664 -99.200 -91.000 TYR 133 0.840 53.801 63.875 65.190 -99.200 -91.000 TRP 135 1.040 47.185 60.044 70.559 -99.200 -91.000 TRP6 135 1.020 45.524 58.508 71.246 -99.200 -91.000 TYR 136 0.840 47.148 56.515 62.330 -99.200 -91.000 TRP 137 1.040 41.701 62.519 60.784 -99.200 -91.000 TRP6 137 1.020 40.386 64.116 61.924 -99.200 -91.000 TYR 146 0.840 29.330 64.715 53.460 -99.200 -91.000 TYR 151 0.840 34.893 65.914 69.568 -99.200 -91.000 PHE 154 1.000 44.838 63.859 66.178 -99.200 -91.000 TRP 156 1.040 36.014 62.189 73.068 -99.200 -91.000 TRP6 156 1.020 36.091 59.914 72.403 -99.200 -91.000 TYR 164 0.840 40.982 51.242 63.777 -99.200 -91.000 PHE 166 1.000 34.469 52.098 63.025 -99.200 -91.000 HIS 171 0.900 29.270 43.135 54.910 -99.200 -91.000 TYR 173 0.840 34.476 44.973 46.175 -99.200 -91.000 TRP 181 1.040 38.732 34.095 59.410 -99.200 -91.000 TRP6 181 1.020 38.510 35.988 60.824 -99.200 -91.000 PHE 187 1.000 49.908 36.519 64.857 -99.200 -91.000 TYR 194 0.840 51.253 38.455 70.549 -99.200 -91.000 PHE 203 1.000 33.407 45.266 62.387 -99.200 -91.000 TYR 212 0.840 37.066 39.143 57.489 -99.200 -91.000 HIS 216 0.900 37.015 46.345 55.014 -99.200 -91.000 PHE 217 1.000 36.702 48.427 62.800 -99.200 -91.000 TRP 218 1.040 36.003 51.825 52.976 -99.200 -91.000 TRP6 218 1.020 35.030 53.625 51.775 -99.200 -91.000 PHE 221 1.000 37.480 59.395 60.044 -99.200 -91.000 TRP 229 1.040 48.499 51.043 63.456 -99.200 -91.000 TRP6 229 1.020 46.812 49.382 63.463 -99.200 -91.000 TYR 234 0.840 49.624 45.832 62.791 -99.200 -91.000 TYR 237 0.840 47.365 40.144 61.723 -99.200 -91.000 PHE 238 1.000 53.738 44.111 57.498 -99.200 -91.000 HIS 243 0.900 58.478 36.716 56.420 -99.200 -91.000 PHE 247 1.000 50.049 42.944 53.007 -99.200 -91.000 PHE 248 1.000 54.007 42.595 47.372 -99.200 -91.000 TYR 249 0.840 52.974 35.189 46.108 -99.200 -91.000 TRP 252 1.040 45.663 39.020 51.531 -99.200 -91.000 TRP6 252 1.020 47.141 37.814 52.932 -99.200 -91.000 HIS 258 0.900 45.800 49.686 59.157 -99.200 -91.000 PHE 265 1.000 46.484 41.104 67.087 -99.200 -91.000 HIS 272 0.900 34.227 56.740 69.801 -99.200 -91.000 TYR 273 0.840 29.894 55.057 63.839 -99.200 -91.000 PHE 274 1.000 36.172 59.553 66.508 -99.200 -91.000 TYR 279 0.840 35.890 60.086 55.544 -99.200 -91.000 HIS 280 0.900 31.633 60.841 49.427 -99.200 -91.000 HIS 281 0.900 37.845 56.883 49.957 -99.200 -91.000 TYR 284 0.840 30.172 52.556 49.660 -99.200 -91.000 TYR 294 0.840 22.511 67.074 59.213 -99.200 -91.000 PHE 307 1.000 27.988 51.561 52.925 -99.200 -91.000 PHE 309 1.000 23.169 51.783 62.101 -99.200 -91.000 TYR 312 0.840 29.221 45.084 49.965 -99.200 -91.000 TYR 318 0.840 31.760 49.573 66.248 -99.200 -91.000 TYR 319 0.840 25.798 51.791 66.308 -99.200 -91.000 TRP 330 1.040 18.164 49.386 63.467 -99.200 -91.000 TRP6 330 1.020 18.700 47.326 62.432 -99.200 -91.000 PHE 333 1.000 19.890 55.267 57.236 -99.200 -91.000