============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 3 0.900 146.129 -29.690 12.673 -99.200 -91.000 TYR 6 0.840 146.090 -27.731 6.753 -99.200 -91.000 TYR 8 0.840 153.298 -21.109 11.632 -99.200 -91.000 PHE 34 1.000 148.852 -2.821 11.281 -99.200 -91.000 PHE 39 1.000 147.488 -17.409 12.866 -99.200 -91.000 PHE 41 1.000 146.347 -21.716 17.061 -99.200 -91.000 PHE 57 1.000 164.780 -26.157 23.434 -99.200 -91.000 TRP 67 1.040 163.838 -15.930 32.537 -99.200 -91.000 TRP6 67 1.020 163.744 -14.495 30.663 -99.200 -91.000 PHE 68 1.000 158.411 -14.663 28.982 -99.200 -91.000 TRP 86 1.040 164.447 -14.237 25.658 -99.200 -91.000 TRP6 86 1.020 163.985 -12.188 24.580 -99.200 -91.000 PHE 94 1.000 170.376 -6.278 20.670 -99.200 -91.000 HIS 102 0.900 173.661 0.532 32.219 -99.200 -91.000 TYR 112 0.840 158.455 -10.274 26.572 -99.200 -91.000 PHE 114 1.000 160.908 -4.739 37.050 -99.200 -91.000 TRP 116 1.040 153.960 -10.609 31.822 -99.200 -91.000 TRP6 116 1.020 153.855 -12.902 31.255 -99.200 -91.000 HIS 118 0.900 158.384 -7.841 41.015 -99.200 -91.000 PHE 119 1.000 153.252 -1.146 34.183 -99.200 -91.000 TYR 123 0.840 165.819 -4.026 35.717 -99.200 -91.000 TYR 130 0.840 163.824 -5.397 40.787 -99.200 -91.000 TRP 159 1.040 153.735 -0.586 25.135 -99.200 -91.000 TRP6 159 1.020 155.345 -1.304 23.560 -99.200 -91.000 HIS 173 0.900 155.243 -12.274 24.938 -99.200 -91.000 PHE 175 1.000 146.510 -6.429 25.141 -99.200 -91.000 PHE 178 1.000 144.848 -14.722 30.990 -99.200 -91.000 PHE 179 1.000 134.243 -13.755 28.348 -99.200 -91.000 TYR 196 0.840 148.032 -6.096 18.796 -99.200 -91.000 PHE 208 1.000 160.417 -21.310 21.186 -99.200 -91.000 TYR 213 0.840 151.027 -14.792 25.888 -99.200 -91.000 HIS 218 0.900 146.056 -26.158 28.483 -99.200 -91.000 HIS 229 0.900 135.752 -22.501 24.890 -99.200 -91.000 PHE 231 1.000 146.878 -17.939 22.255 -99.200 -91.000 HIS 239 0.900 158.105 -9.445 11.373 -99.200 -91.000 TYR 241 0.840 163.122 -11.271 10.714 -99.200 -91.000 HIS 244 0.900 163.466 -16.828 9.630 -99.200 -91.000 PHE 259 1.000 147.668 -28.043 17.012 -99.200 -91.000 TRP 264 1.040 148.236 -29.428 34.816 -99.200 -91.000 TRP6 264 1.020 149.897 -27.935 34.034 -99.200 -91.000 PHE 277 1.000 151.644 -24.376 37.336 -99.200 -91.000 PHE 282 1.000 154.373 -26.573 32.341 -99.200 -91.000 TYR 287 0.840 155.592 -31.896 19.344 -99.200 -91.000 TRP 290 1.040 155.398 -33.702 9.222 -99.200 -91.000 TRP6 290 1.020 155.697 -35.430 7.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================