============================================================================= 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 6 0.900 90.978 36.618 63.729 -99.200 -91.000 TYR 9 0.840 96.199 33.294 64.782 -99.200 -91.000 TYR 11 0.840 92.811 36.203 74.763 -99.200 -91.000 PHE 37 1.000 104.808 46.972 84.472 -99.200 -91.000 PHE 42 1.000 96.621 41.834 73.293 -99.200 -91.000 PHE 44 1.000 91.991 43.394 69.664 -99.200 -91.000 PHE 60 1.000 76.355 36.237 79.895 -99.200 -91.000 TRP 70 1.040 75.797 48.068 86.856 -99.200 -91.000 TRP6 70 1.020 77.935 47.462 87.654 -99.200 -91.000 PHE 71 1.000 81.634 48.951 83.692 -99.200 -91.000 TRP 89 1.040 81.242 43.713 88.148 -99.200 -91.000 TRP6 89 1.020 83.313 44.125 89.221 -99.200 -91.000 PHE 97 1.000 86.026 40.814 97.762 -99.200 -91.000 HIS 105 0.900 80.009 50.645 105.403 -99.200 -91.000 TYR 115 0.840 85.530 49.339 86.720 -99.200 -91.000 PHE 117 1.000 79.960 58.104 92.873 -99.200 -91.000 TRP 119 1.040 83.841 55.228 83.555 -99.200 -91.000 TRP6 119 1.020 83.062 53.783 81.843 -99.200 -91.000 HIS 121 0.900 76.751 60.773 89.087 -99.200 -91.000 PHE 122 1.000 87.522 61.791 89.833 -99.200 -91.000 TYR 126 0.840 78.906 54.972 96.747 -99.200 -91.000 TYR 133 0.840 75.592 58.988 94.621 -99.200 -91.000 TRP 162 1.040 93.971 55.324 90.163 -99.200 -91.000 TRP6 162 1.020 93.873 53.024 90.713 -99.200 -91.000 HIS 176 0.900 87.101 48.852 83.022 -99.200 -91.000 PHE 178 1.000 94.345 56.327 80.934 -99.200 -91.000 PHE 181 1.000 86.620 57.406 74.162 -99.200 -91.000 PHE 182 1.000 94.102 61.418 67.222 -99.200 -91.000 TYR 202 0.840 98.194 51.221 81.937 -99.200 -91.000 PHE 214 1.000 82.604 39.229 80.153 -99.200 -91.000 TYR 219 0.840 87.216 50.518 78.245 -99.200 -91.000 HIS 224 0.900 81.753 49.494 66.849 -99.200 -91.000 HIS 235 0.900 91.114 54.069 61.993 -99.200 -91.000 PHE 237 1.000 90.130 48.595 72.985 -99.200 -91.000 HIS 245 0.900 96.891 39.136 86.373 -99.200 -91.000 TYR 247 0.840 94.033 35.160 88.675 -99.200 -91.000 HIS 250 0.900 91.661 31.625 84.881 -99.200 -91.000 PHE 265 1.000 88.063 39.692 66.208 -99.200 -91.000 TRP 270 1.040 74.537 51.292 66.425 -99.200 -91.000 TRP6 270 1.020 75.073 50.576 68.612 -99.200 -91.000 PHE 283 1.000 73.791 53.703 72.497 -99.200 -91.000 PHE 288 1.000 74.869 47.702 72.700 -99.200 -91.000 TYR 293 0.840 80.658 35.341 69.216 -99.200 -91.000 TRP 296 1.040 86.965 27.414 67.345 -99.200 -91.000 TRP6 296 1.020 86.970 25.308 66.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================