============================================================================= 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 0.900 180.611 51.028 40.827 -99.200 -91.000 TYR 9 0.840 185.828 54.350 39.749 -99.200 -91.000 TYR 11 0.840 182.411 51.415 29.795 -99.200 -91.000 PHE 37 1.000 194.384 40.643 20.071 -99.200 -91.000 PHE 42 1.000 186.245 45.794 31.276 -99.200 -91.000 PHE 44 1.000 181.614 44.239 34.900 -99.200 -91.000 PHE 60 1.000 165.939 51.375 24.693 -99.200 -91.000 TRP 70 1.040 165.370 39.510 17.749 -99.200 -91.000 TRP6 70 1.020 167.505 40.115 16.939 -99.200 -91.000 PHE 71 1.000 171.205 38.657 20.901 -99.200 -91.000 TRP 89 1.040 170.804 43.854 16.435 -99.200 -91.000 TRP6 89 1.020 172.873 43.457 15.368 -99.200 -91.000 PHE 97 1.000 175.507 46.773 6.839 -99.200 -91.000 HIS 105 0.900 169.451 36.933 -0.761 -99.200 -91.000 TYR 115 0.840 175.076 38.249 17.900 -99.200 -91.000 PHE 117 1.000 169.504 29.471 11.745 -99.200 -91.000 TRP 119 1.040 173.413 32.352 21.056 -99.200 -91.000 TRP6 119 1.020 172.644 33.799 22.769 -99.200 -91.000 HIS 121 0.900 166.290 26.792 15.533 -99.200 -91.000 PHE 122 1.000 177.071 25.788 14.759 -99.200 -91.000 TYR 126 0.840 168.423 32.598 7.877 -99.200 -91.000 TYR 133 0.840 165.108 28.575 10.020 -99.200 -91.000 TRP 162 1.040 183.503 32.270 14.393 -99.200 -91.000 TRP6 162 1.020 183.389 34.563 13.825 -99.200 -91.000 HIS 176 0.900 176.660 38.739 21.586 -99.200 -91.000 PHE 178 1.000 183.930 31.285 23.619 -99.200 -91.000 PHE 181 1.000 176.262 30.210 30.439 -99.200 -91.000 PHE 182 1.000 183.741 26.192 37.335 -99.200 -91.000 TYR 202 0.840 187.771 36.371 22.607 -99.200 -91.000 PHE 214 1.000 172.204 48.388 24.425 -99.200 -91.000 TYR 219 0.840 176.822 37.077 26.330 -99.200 -91.000 HIS 224 0.900 171.372 38.127 37.742 -99.200 -91.000 HIS 235 0.900 180.767 33.533 42.583 -99.200 -91.000 PHE 237 1.000 179.740 39.018 31.581 -99.200 -91.000 HIS 245 0.900 186.464 48.479 18.143 -99.200 -91.000 TYR 247 0.840 183.601 52.425 15.885 -99.200 -91.000 HIS 250 0.900 181.234 55.980 19.679 -99.200 -91.000 PHE 265 1.000 177.716 47.918 38.371 -99.200 -91.000 TRP 270 1.040 164.178 36.329 38.180 -99.200 -91.000 TRP6 270 1.020 164.712 37.037 35.984 -99.200 -91.000 PHE 283 1.000 163.417 33.912 32.118 -99.200 -91.000 PHE 288 1.000 164.490 39.916 31.908 -99.200 -91.000 TYR 293 0.840 170.274 52.270 35.366 -99.200 -91.000 TRP 296 1.040 176.589 60.203 37.215 -99.200 -91.000 TRP6 296 1.020 176.615 62.314 38.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================