============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. PHE 9 1.000 10.360 62.244 -18.739 -99.200 -91.000 TYR 11 0.840 3.849 58.474 -15.307 -99.200 -91.000 TYR 22 0.840 22.346 71.871 -13.146 -99.200 -91.000 PHE 26 1.000 20.823 68.150 -0.815 -99.200 -91.000 PHE 31 1.000 26.633 70.710 10.870 -99.200 -91.000 PHE 37 1.000 12.491 75.738 11.865 -99.200 -91.000 TYR 40 0.840 18.130 70.305 4.376 -99.200 -91.000 HIS 60 0.900 1.920 75.548 20.923 -99.200 -91.000 PHE 75 1.000 11.125 53.913 21.318 -99.200 -91.000 PHE 81 1.000 18.055 55.384 6.465 -99.200 -91.000 TYR 108 0.840 21.482 56.528 -5.629 -99.200 -91.000 PHE 109 1.000 27.007 55.241 -2.968 -99.200 -91.000 TYR 116 0.840 21.352 55.613 -1.134 -99.200 -91.000 PHE 128 1.000 15.892 44.276 -11.755 -99.200 -91.000 TYR 133 0.840 26.955 36.204 -13.593 -99.200 -91.000 TYR 135 0.840 30.448 35.251 -7.788 -99.200 -91.000 PHE 142 1.000 30.672 18.015 -5.215 -99.200 -91.000 HIS 145 0.900 40.581 22.434 -5.977 -99.200 -91.000 PHE 147 1.000 34.068 31.959 -5.732 -99.200 -91.000 HIS 162 0.900 37.700 49.240 -4.822 -99.200 -91.000 TRP 179 1.040 18.530 37.027 -6.424 -99.200 -91.000 TRP6 179 1.020 19.654 38.673 -5.157 -99.200 -91.000 TRP 184 1.040 28.259 22.459 -10.037 -99.200 -91.000 TRP6 184 1.020 29.623 22.093 -8.141 -99.200 -91.000 TYR 205 0.840 25.477 16.948 -3.117 -99.200 -91.000 HIS 206 0.900 22.810 21.042 2.669 -99.200 -91.000 TRP 209 1.040 24.847 27.828 -0.676 -99.200 -91.000 TRP6 209 1.020 25.558 29.111 -2.531 -99.200 -91.000 TYR 212 0.840 29.274 30.535 -4.734 -99.200 -91.000 PHE 213 1.000 26.744 32.158 1.763 -99.200 -91.000 PHE 216 1.000 30.698 37.897 -2.749 -99.200 -91.000 TYR 220 0.840 32.968 41.480 -4.419 -99.200 -91.000 HIS 223 0.900 39.004 41.958 -7.258 -99.200 -91.000 PHE 227 1.000 30.710 42.090 0.501 -99.200 -91.000 TRP 228 1.040 27.190 45.323 8.828 -99.200 -91.000 TRP6 228 1.020 24.990 45.385 7.950 -99.200 -91.000 TYR 244 0.840 10.891 33.102 -7.691 -99.200 -91.000 PHE 246 1.000 12.000 37.165 -11.036 -99.200 -91.000 PHE 251 1.000 18.802 27.313 1.812 -99.200 -91.000 HIS 255 0.900 17.695 22.897 3.240 -99.200 -91.000 PHE 259 1.000 23.793 26.810 4.233 -99.200 -91.000 HIS 273 0.900 36.815 36.762 4.499 -99.200 -91.000 HIS 274 0.900 37.061 36.450 13.186 -99.200 -91.000 HIS 290 0.900 6.691 29.034 11.096 -99.200 -91.000 TRP 291 1.040 10.670 31.506 6.999 -99.200 -91.000 TRP6 291 1.020 12.705 30.891 5.963 -99.200 -91.000 TYR 304 0.840 27.408 29.370 14.207 -99.200 -91.000 HIS 306 0.900 24.534 41.682 14.219 -99.200 -91.000 HIS 311 0.900 14.217 40.759 0.182 -99.200 -91.000 TRP 312 1.040 5.815 45.481 2.575 -99.200 -91.000 TRP6 312 1.020 4.810 43.456 1.859 -99.200 -91.000 TYR 313 0.840 8.399 42.223 -3.545 -99.200 -91.000 PHE 316 1.000 1.796 43.181 -4.214 -99.200 -91.000 HIS 328 0.900 11.944 44.908 19.707 -99.200 -91.000 PHE 331 1.0