============================================================================= 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 0.900 127.634 1.008 4.644 -99.200 -91.000 TYR 6 0.840 124.331 -4.191 5.734 -99.200 -91.000 TYR 8 0.840 127.259 -0.787 15.719 -99.200 -91.000 PHE 34 1.000 138.009 -12.831 25.381 -99.200 -91.000 PHE 39 1.000 132.882 -4.688 14.207 -99.200 -91.000 PHE 41 1.000 134.446 -0.022 10.583 -99.200 -91.000 PHE 57 1.000 127.311 15.646 20.829 -99.200 -91.000 TRP 67 1.040 139.204 16.165 27.753 -99.200 -91.000 TRP6 67 1.020 138.604 14.048 28.619 -99.200 -91.000 PHE 68 1.000 140.070 10.367 24.623 -99.200 -91.000 TRP 86 1.040 134.795 10.740 29.063 -99.200 -91.000 TRP6 86 1.020 135.244 8.684 30.139 -99.200 -91.000 PHE 94 1.000 131.934 5.954 38.687 -99.200 -91.000 HIS 102 0.900 141.794 11.998 46.344 -99.200 -91.000 TYR 112 0.840 140.386 6.488 27.648 -99.200 -91.000 PHE 114 1.000 149.232 12.012 33.774 -99.200 -91.000 TRP 116 1.040 146.326 8.138 24.466 -99.200 -91.000 TRP6 116 1.020 144.883 8.896 22.753 -99.200 -91.000 HIS 118 0.900 151.893 15.244 29.956 -99.200 -91.000 PHE 119 1.000 152.848 4.460 30.715 -99.200 -91.000 TYR 123 0.840 146.093 13.041 37.646 -99.200 -91.000 TYR 130 0.840 150.119 16.384 35.545 -99.200 -91.000 TRP 159 1.040 146.408 -1.948 31.063 -99.200 -91.000 TRP6 159 1.020 144.108 -1.894 31.625 -99.200 -91.000 HIS 173 0.900 139.972 4.821 23.930 -99.200 -91.000 PHE 175 1.000 147.368 -2.319 21.837 -99.200 -91.000 PHE 178 1.000 148.447 5.349 15.078 -99.200 -91.000 PHE 179 1.000 152.471 -2.087 8.111 -99.200 -91.000 TYR 196 0.840 142.323 -6.243 22.814 -99.200 -91.000 PHE 208 1.000 130.309 9.334 21.089 -99.200 -91.000 TYR 213 0.840 141.612 4.752 19.146 -99.200 -91.000 HIS 218 0.900 140.556 10.218 7.795 -99.200 -91.000 HIS 229 0.900 145.100 0.865 2.833 -99.200 -91.000 PHE 231 1.000 139.659 1.886 13.839 -99.200 -91.000 HIS 239 0.900 130.203 -4.930 27.297 -99.200 -91.000 TYR 241 0.840 126.288 -2.041 29.580 -99.200 -91.000 HIS 244 0.900 122.687 0.316 25.875 -99.200 -91.000 PHE 259 1.000 130.712 3.913 7.119 -99.200 -91.000 TRP 264 1.040 142.356 17.454 7.335 -99.200 -91.000 TRP6 264 1.020 141.666 16.912 9.531 -99.200 -91.000 PHE 277 1.000 144.820 18.154 13.414 -99.200 -91.000 PHE 282 1.000 138.787 17.096 13.593 -99.200 -91.000 TYR 287 0.840 126.405 11.372 10.170 -99.200 -91.000 TRP 290 1.040 118.443 5.080 8.306 -99.200 -91.000 TRP6 290 1.020 116.333 5.008 7.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================