============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. PHE 7 1.000 17.419 27.029 -5.367 -99.200 -91.000 HIS 16 0.900 33.109 34.041 4.939 -99.200 -91.000 HIS 17 0.900 38.698 31.813 7.166 -99.200 -91.000 HIS 19 0.900 42.813 28.865 6.387 -99.200 -91.000 PHE 20 1.000 48.169 30.044 0.828 -99.200 -91.000 TYR 44 0.840 44.269 13.306 19.403 -99.200 -91.000 TYR 55 0.840 41.052 8.527 7.914 -99.200 -91.000 HIS 56 0.900 36.363 6.107 9.210 -99.200 -91.000 PHE 58 1.000 38.744 15.518 5.516 -99.200 -91.000 PHE 65 1.000 33.506 13.807 -6.038 -99.200 -91.000 TYR 80 0.840 46.448 18.218 -5.929 -99.200 -91.000 TYR 83 0.840 40.780 13.905 -6.062 -99.200 -91.000 HIS 85 0.900 39.864 22.271 -12.944 -99.200 -91.000 PHE 88 1.000 37.961 23.248 -4.752 -99.200 -91.000 HIS 90 0.900 29.077 16.177 -6.990 -99.200 -91.000 PHE 91 1.000 30.478 18.492 -3.053 -99.200 -91.000 HIS 92 0.900 26.876 23.251 -9.663 -99.200 -91.000 PHE 93 1.000 33.520 24.539 -2.739 -99.200 -91.000 PHE 102 1.000 47.189 26.333 7.983 -99.200 -91.000 TYR 126 0.840 47.172 42.826 5.819 -99.200 -91.000 HIS 131 0.900 49.997 40.713 6.074 -99.200 -91.000 PHE 135 1.000 54.919 45.589 7.662 -99.200 -91.000 HIS 138 0.900 59.976 49.117 11.238 -99.200 -91.000 PHE 141 1.000 53.040 51.244 19.522 -99.200 -91.000 TRP 144 1.040 55.072 46.497 14.594 -99.200 -91.000 TRP6 144 1.020 53.109 46.819 15.840 -99.200 -91.000 TRP 145 1.040 50.232 52.399 14.909 -99.200 -91.000 TRP6 145 1.020 48.750 50.564 14.885 -99.200 -91.000 PHE 148 1.000 49.766 45.744 11.577 -99.200 -91.000 HIS 158 0.900 50.202 46.771 -1.153 -99.200 -91.000 PHE 160 1.000 46.636 41.050 1.116 -99.200 -91.000 PHE 163 1.000 41.828 44.689 5.974 -99.200 -91.000 TYR 168 0.840 43.038 29.677 15.839 -99.200 -91.000 HIS 173 0.900 36.065 40.595 28.417 -99.200 -91.000 PHE 186 1.000 57.409 46.609 18.814 -99.200 -91.000 TRP 189 1.040 56.063 39.969 19.590 -99.200 -91.000 TRP6 189 1.020 55.030 41.243 17.886 -99.200 -91.000 HIS 191 0.900 63.036 44.489 25.336 -99.200 -91.000 TYR 205 0.840 47.364 51.055 20.187 -99.200 -91.000 TYR 207 0.840 38.686 48.242 21.189 -99.200 -91.000 HIS 208 0.900 44.473 52.950 18.387 -99.200 -91.000 PHE 212 1.000 44.511 52.595 10.662 -99.200 -91.000 PHE 221 1.000 37.529 40.054 15.218 -99.200 -91.000 HIS 222 0.900 39.284 30.014 15.168 -99.200 -91.000 TYR 225 0.840 36.882 22.105 15.855 -99.200 -91.000 TYR 232 0.840 35.318 29.731 30.862 -99.200 -91.000 TYR 241 0.840 36.748 45.335 17.539 -99.200 -91.000 PHE 245 1.000 36.052 50.141 16.532 -99.200 -91.000 HIS 256 0.900 36.454 28.937 11.920 -99.200 -91.000 TYR 258 0.840 30.589 22.528 17.876 -99.200 -91.000 TYR 260 0.840 31.723 29.434 23.076 -99.200 -91.000 HIS 261 0.900 26.192 26.118 17.487 -99.200 -91.000 TYR 266 0.840 21.664 38.134 21.622 -99.200 -91.000 PHE 271 1.000 26.115 44.216 18.931 -99.200 -91.000 TYR 275 0.840 27