============================================================================= 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 0.900 180.906 39.593 56.919 -99.200 -91.000 TYR 6 0.840 186.120 36.339 57.996 -99.200 -91.000 TYR 8 0.840 182.736 39.185 67.982 -99.200 -91.000 PHE 34 1.000 194.741 49.931 77.720 -99.200 -91.000 PHE 39 1.000 186.586 44.850 66.517 -99.200 -91.000 PHE 41 1.000 181.922 46.388 62.893 -99.200 -91.000 PHE 57 1.000 166.281 39.199 73.108 -99.200 -91.000 TRP 67 1.040 165.711 51.052 80.094 -99.200 -91.000 TRP6 67 1.020 167.820 50.423 80.948 -99.200 -91.000 PHE 68 1.000 171.498 51.920 76.961 -99.200 -91.000 TRP 86 1.040 171.141 46.667 81.391 -99.200 -91.000 TRP6 86 1.020 173.212 47.089 82.450 -99.200 -91.000 PHE 94 1.000 175.969 43.741 90.949 -99.200 -91.000 HIS 102 0.900 169.937 53.515 98.652 -99.200 -91.000 TYR 112 0.840 175.437 52.286 79.954 -99.200 -91.000 PHE 114 1.000 169.887 61.078 86.149 -99.200 -91.000 TRP 116 1.040 173.756 58.187 76.822 -99.200 -91.000 TRP6 116 1.020 172.995 56.766 75.091 -99.200 -91.000 HIS 118 0.900 166.653 63.743 82.384 -99.200 -91.000 PHE 119 1.000 177.434 64.703 83.111 -99.200 -91.000 TYR 123 0.840 168.885 57.912 90.007 -99.200 -91.000 TYR 130 0.840 165.541 61.942 87.908 -99.200 -91.000 TRP 159 1.040 183.876 58.268 83.380 -99.200 -91.000 TRP6 159 1.020 183.843 55.966 83.918 -99.200 -91.000 HIS 173 0.900 177.079 51.851 76.225 -99.200 -91.000 PHE 175 1.000 184.231 59.271 74.175 -99.200 -91.000 PHE 178 1.000 176.565 60.393 67.435 -99.200 -91.000 PHE 179 1.000 183.998 64.443 60.491 -99.200 -91.000 TYR 196 0.840 188.102 54.167 75.264 -99.200 -91.000 PHE 208 1.000 172.567 42.143 73.384 -99.200 -91.000 TYR 213 0.840 177.142 53.488 71.553 -99.200 -91.000 HIS 218 0.900 171.672 52.484 60.137 -99.200 -91.000 HIS 229 0.900 181.052 57.081 55.271 -99.200 -91.000 PHE 231 1.000 180.012 51.554 66.226 -99.200 -91.000 HIS 239 0.900 186.816 42.058 79.677 -99.200 -91.000 TYR 241 0.840 183.909 38.095 81.906 -99.200 -91.000 HIS 244 0.900 181.593 34.519 78.166 -99.200 -91.000 PHE 259 1.000 178.039 42.653 59.428 -99.200 -91.000 TRP 264 1.040 164.459 54.278 59.683 -99.200 -91.000 TRP6 264 1.020 164.999 53.576 61.876 -99.200 -91.000 PHE 277 1.000 163.721 56.676 65.771 -99.200 -91.000 PHE 282 1.000 164.795 50.655 65.945 -99.200 -91.000 TYR 287 0.840 170.564 38.313 62.424 -99.200 -91.000 TRP 290 1.040 176.870 30.390 60.535 -99.200 -91.000 TRP6 290 1.020 176.962 28.283 59.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================