============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 4 1.000 -15.688 23.807 19.064 -99.200 -91.000 PHE 8 1.000 -11.606 25.702 18.094 -99.200 -91.000 TRP 10 1.040 -13.929 26.202 13.583 -99.200 -91.000 TRP6 10 1.020 -14.422 24.109 14.568 -99.200 -91.000 TYR 17 0.840 6.931 11.275 -1.106 -99.200 -91.000 TRP 33 1.040 8.373 8.722 3.667 -99.200 -91.000 TRP6 33 1.020 7.039 6.790 3.380 -99.200 -91.000 HIS 34 0.900 12.331 9.906 -5.745 -99.200 -91.000 PHE 36 1.000 10.040 2.623 3.083 -99.200 -91.000 HIS 38 0.900 10.402 6.073 -7.388 -99.200 -91.000 HIS 55 0.900 -0.949 21.903 -2.816 -99.200 -91.000 TYR 56 0.840 6.821 22.011 -7.448 -99.200 -91.000 TRP 59 1.040 0.898 26.716 -6.490 -99.200 -91.000 TRP6 59 1.020 0.373 28.960 -5.934 -99.200 -91.000 TYR 74 0.840 -2.720 24.159 3.422 -99.200 -91.000 PHE 76 1.000 2.125 25.622 4.340 -99.200 -91.000 TRP 80 1.040 16.153 19.507 5.661 -99.200 -91.000 TRP6 80 1.020 16.369 18.370 7.736 -99.200 -91.000 PHE 98 1.000 5.188 24.294 -3.891 -99.200 -91.000 TYR 99 0.840 7.170 24.461 0.454 -99.200 -91.000 PHE 114 1.000 -1.544 26.988 13.488 -99.200 -91.000 TYR 118 0.840 11.395 15.026 9.335 -99.200 -91.000 HIS 119 0.900 3.183 15.363 8.224 -99.200 -91.000 TRP 120 1.040 6.362 11.755 9.424 -99.200 -91.000 TRP6 120 1.020 4.634 10.190 9.123 -99.200 -91.000 PHE 124 1.000 19.295 8.261 -0.480 -99.200 -91.000 TRP 132 1.040 15.014 11.921 11.675 -99.200 -91.000 TRP6 132 1.020 15.132 14.122 12.588 -99.200 -91.000 TRP 140 1.040 23.585 17.379 9.959 -99.200 -91.000 TRP6 140 1.020 23.204 15.038 9.818 -99.200 -91.000 PHE 141 1.000 14.203 20.039 12.758 -99.200 -91.000 TYR 144 0.840 14.112 22.183 7.002 -99.200 -91.000 PHE 149 1.000 12.435 28.777 12.922 -99.200 -91.000 PHE 152 1.000 9.439 30.162 3.697 -99.200 -91.000 TRP 159 1.040 7.181 29.397 12.302 -99.200 -91.000 TRP6 159 1.020 8.257 28.855 10.267 -99.200 -91.000 TRP 166 1.040 5.899 5.826 19.342 -99.200 -91.000 TRP6 166 1.020 4.737 4.505 17.757 -99.200 -91.000 HIS 173 0.900 14.740 5.710 12.026 -99.200 -91.000 TYR 175 0.840 6.460 -0.790 15.200 -99.200 -91.000 HIS 178 0.900 5.230 5.290 8.209 -99.200 -91.000 TYR 186 0.840 20.639 -1.971 21.662 -99.200 -91.000 PHE 189 1.000 13.162 3.087 22.571 -99.200 -91.000 HIS 193 0.900 18.606 11.727 24.111 -99.200 -91.000 HIS 199 0.900 10.680 20.560 20.201 -99.200 -91.000 PHE 206 1.000 9.544 30.638 16.469 -99.200 -91.000 PHE 219 1.000 4.512 15.571 21.293 -99.200 -91.000 TYR 223 0.840 -10.041 6.377 25.776 -99.200 -91.000 PHE 224 1.000 -2.683 3.271 23.323 -99.200 -91.000 PHE 236 1.000 5.393 0.150 27.019 -99.200 -91.000 HIS 238 0.900 -1.003 8.696 28.364 -99.200 -91.000 PHE 240 1.000 7.155 2.761 22.683 -99.200 -91.000 TYR 243 0.840 -0.016 13.569 26.448 -99.200 -91.000 PHE 246 1.000 8.707 11.908 21.182 -99.200 -91.000 TYR 251 0.840 5.4