============================================================================= 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 56.250 -32.788 19.581 -99.200 -91.000 TYR 9 0.840 56.247 -30.883 13.583 -99.200 -91.000 TYR 11 0.840 63.446 -24.218 18.449 -99.200 -91.000 PHE 37 1.000 58.993 -5.953 18.059 -99.200 -91.000 PHE 42 1.000 57.643 -20.582 19.707 -99.200 -91.000 PHE 44 1.000 56.487 -24.833 23.937 -99.200 -91.000 PHE 60 1.000 74.884 -29.215 30.341 -99.200 -91.000 TRP 70 1.040 73.956 -18.983 39.408 -99.200 -91.000 TRP6 70 1.020 73.810 -17.572 37.518 -99.200 -91.000 PHE 71 1.000 68.463 -17.747 35.783 -99.200 -91.000 TRP 89 1.040 74.540 -17.277 32.545 -99.200 -91.000 TRP6 89 1.020 74.097 -15.242 31.423 -99.200 -91.000 PHE 97 1.000 80.444 -9.336 27.442 -99.200 -91.000 HIS 105 0.900 83.724 -2.594 39.021 -99.200 -91.000 TYR 115 0.840 68.518 -13.397 33.365 -99.200 -91.000 PHE 117 1.000 71.019 -7.868 43.818 -99.200 -91.000 TRP 119 1.040 64.011 -13.697 38.611 -99.200 -91.000 TRP6 119 1.020 63.934 -15.991 38.032 -99.200 -91.000 HIS 121 0.900 68.475 -10.975 47.785 -99.200 -91.000 PHE 122 1.000 63.347 -4.231 41.046 -99.200 -91.000 TYR 126 0.840 75.922 -7.155 42.517 -99.200 -91.000 TYR 133 0.840 73.922 -8.559 47.615 -99.200 -91.000 TRP 162 1.040 63.816 -3.639 31.927 -99.200 -91.000 TRP6 162 1.020 65.434 -4.390 30.375 -99.200 -91.000 HIS 176 0.900 65.370 -15.394 31.742 -99.200 -91.000 PHE 178 1.000 56.569 -9.458 31.931 -99.200 -91.000 PHE 181 1.000 54.916 -17.804 37.747 -99.200 -91.000 PHE 182 1.000 44.314 -16.833 35.086 -99.200 -91.000 TYR 202 0.840 58.110 -9.214 25.633 -99.200 -91.000 PHE 214 1.000 70.522 -24.391 28.050 -99.200 -91.000 TYR 219 0.840 61.086 -17.909 32.696 -99.200 -91.000 HIS 224 0.900 56.162 -29.323 35.315 -99.200 -91.000 HIS 235 0.900 45.844 -25.582 31.734 -99.200 -91.000 PHE 237 1.000 56.966 -21.019 29.055 -99.200 -91.000 HIS 245 0.900 68.184 -12.525 18.184 -99.200 -91.000 TYR 247 0.840 73.207 -14.343 17.507 -99.200 -91.000 HIS 250 0.900 73.501 -19.940 16.490 -99.200 -91.000 PHE 265 1.000 57.747 -31.099 23.903 -99.200 -91.000 TRP 270 1.040 58.334 -32.502 41.669 -99.200 -91.000 TRP6 270 1.020 59.995 -31.020 40.858 -99.200 -91.000 PHE 283 1.000 61.750 -27.470 44.115 -99.200 -91.000 PHE 288 1.000 64.490 -29.652 39.154 -99.200 -91.000 TYR 293 0.840 65.703 -34.977 26.210 -99.200 -91.000 TRP 296 1.040 65.490 -36.770 16.030 -99.200 -91.000 TRP6 296 1.020 65.816 -38.532 14.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================