============================================================================= 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 37.907 -0.034 93.179 -99.200 -91.000 TYR 9 0.840 34.605 5.193 92.117 -99.200 -91.000 TYR 11 0.840 37.503 1.811 82.130 -99.200 -91.000 PHE 37 1.000 48.287 13.787 72.430 -99.200 -91.000 PHE 42 1.000 43.128 5.597 83.626 -99.200 -91.000 PHE 44 1.000 44.688 0.971 87.235 -99.200 -91.000 PHE 60 1.000 37.515 -14.654 77.015 -99.200 -91.000 TRP 70 1.040 49.372 -15.216 70.049 -99.200 -91.000 TRP6 70 1.020 48.771 -13.080 69.239 -99.200 -91.000 PHE 71 1.000 50.220 -9.417 73.224 -99.200 -91.000 TRP 89 1.040 44.995 -9.779 68.759 -99.200 -91.000 TRP6 89 1.020 45.412 -7.715 67.676 -99.200 -91.000 PHE 97 1.000 42.040 -5.001 59.143 -99.200 -91.000 HIS 105 0.900 51.887 -11.040 51.485 -99.200 -91.000 TYR 115 0.840 50.585 -5.498 70.172 -99.200 -91.000 PHE 117 1.000 59.377 -11.054 64.011 -99.200 -91.000 TRP 119 1.040 56.500 -7.178 73.345 -99.200 -91.000 TRP6 119 1.020 55.060 -7.954 75.060 -99.200 -91.000 HIS 121 0.900 62.022 -14.268 67.778 -99.200 -91.000 PHE 122 1.000 63.028 -3.504 67.035 -99.200 -91.000 TYR 126 0.840 56.209 -12.097 60.122 -99.200 -91.000 TYR 133 0.840 60.236 -15.438 62.261 -99.200 -91.000 TRP 162 1.040 56.563 2.935 66.708 -99.200 -91.000 TRP6 162 1.020 54.259 2.840 66.163 -99.200 -91.000 HIS 176 0.900 50.101 -3.902 73.862 -99.200 -91.000 PHE 178 1.000 57.576 3.339 75.938 -99.200 -91.000 PHE 181 1.000 58.652 -4.376 82.729 -99.200 -91.000 PHE 182 1.000 62.682 3.094 89.641 -99.200 -91.000 TYR 202 0.840 52.535 7.180 74.951 -99.200 -91.000 PHE 214 1.000 40.514 -8.404 76.747 -99.200 -91.000 TYR 219 0.840 51.816 -3.786 78.658 -99.200 -91.000 HIS 224 0.900 50.781 -9.277 90.059 -99.200 -91.000 HIS 235 0.900 55.394 0.110 94.908 -99.200 -91.000 PHE 237 1.000 49.894 -0.877 83.912 -99.200 -91.000 HIS 245 0.900 40.425 5.884 70.547 -99.200 -91.000 TYR 247 0.840 36.463 3.025 68.238 -99.200 -91.000 HIS 250 0.900 32.919 0.652 72.041 -99.200 -91.000 PHE 265 1.000 41.017 -2.924 90.710 -99.200 -91.000 TRP 270 1.040 52.599 -16.468 90.487 -99.200 -91.000 TRP6 270 1.020 51.878 -15.925 88.293 -99.200 -91.000 PHE 283 1.000 54.992 -17.209 84.404 -99.200 -91.000 PHE 288 1.000 49.009 -16.137 84.222 -99.200 -91.000 TYR 293 0.840 36.650 -10.352 87.706 -99.200 -91.000 TRP 296 1.040 28.726 -4.036 89.584 -99.200 -91.000 TRP6 296 1.020 26.607 -4.016 90.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================