============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 3 1.040 0.749 7.979 3.431 -99.200 -91.000 TRP6 3 1.020 2.440 6.970 2.050 -99.200 -91.000 TRP 5 1.040 -4.742 -2.744 1.539 -99.200 -91.000 TRP6 5 1.020 -2.696 -3.444 2.568 -99.200 -91.000 TRP 12 1.040 -0.827 0.649 4.633 -99.200 -91.000 TRP6 12 1.020 -3.089 1.460 4.680 -99.200 -91.000 TRP 14 1.040 1.050 10.770 -2.029 -99.200 -91.000 TRP6 14 1.020 0.446 11.825 0.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le3A19 GLY 41 HA2 -0.81 -0.08 0.19 -0.51 4.01 2.81 1le3A19 GLY 41 HA3 -0.03 -0.08 0.22 -0.51 4.01 3.61 1le3A19 GLU 42 H -1.21 0.75 0.34 -0.55 8.60 7.93 1le3A19 GLU 42 HA -0.29 0.12 0.80 -0.75 4.29 4.17 1le3A19 GLU 42 HB2 -0.07 -0.05 0.13 -0.04 2.09 2.06 1le3A19 GLU 42 HB3 -0.18 0.06 -0.13 -0.04 1.99 1.70 1le3A19 GLU 42 HG2 -0.33 0.14 -0.00 -0.04 2.34 2.10 1le3A19 GLU 42 HG3 -0.16 -0.06 -0.41 -0.04 2.34 1.68 1le3A19 TRP 43 H 0.18 0.17 0.20 -0.55 7.97 7.97 1le3A19 TRP 43 HA 0.19 0.26 1.06 -0.75 4.62 5.38 1le3A19 TRP 43 HB2 0.03 -0.04 0.12 -0.04 3.23 3.30 1le3A19 TRP 43 HB3 0.21 0.03 -0.00 -0.04 3.23 3.43 1le3A19 TRP 43 HD1 0.19 -0.00 -0.01 -0.04 7.22 7.35 1le3A19 TRP 43 HE1 0.16 0.01 -0.07 -0.04 10.20 10.26 1le3A19 TRP 43 HE3 0.36 0.10 -0.36 -0.04 7.59 7.65 1le3A19 TRP 43 HZ2 -0.04 -0.01 -0.06 -0.04 7.44 7.29 1le3A19 TRP 43 HZ3 0.23 0.09 -0.15 -0.04 7.13 7.26 1le3A19 TRP 43 HH2 0.06 -0.01 -0.05 -0.04 7.19 7.16 1le3A19 THR 44 H 0.50 0.84 0.36 -0.55 8.28 9.43 1le3A19 THR 44 HA 0.43 0.12 0.76 -0.75 4.39 4.96 1le3A19 THR 44 HB 0.13 0.02 -0.02 -0.04 4.32 4.41 1le3A19 THR 44 HG23 0.02 0.01 -0.24 -0.04 1.22 0.97 1le3A19 TRP 45 H 0.27 0.17 0.17 -0.55 7.97 8.04 1le3A19 TRP 45 HA -0.63 0.17 0.84 -0.75 4.62 4.25 1le3A19 TRP 45 HB2 -1.45 0.04 0.01 -0.04 3.23 1.79 1le3A19 TRP 45 HB3 -0.34 -0.01 0.13 -0.04 3.23 2.97 1le3A19 TRP 45 HD1 -0.20 -0.02 -0.11 -0.04 7.22 6.85 1le3A19 TRP 45 HE1 -0.16 -0.01 -0.04 -0.04 10.20 9.94 1le3A19 TRP 45 HE3 -2.39 -0.00 -0.24 -0.04 7.59 4.92 1le3A19 TRP 45 HZ2 -0.15 0.02 -0.06 -0.04 7.44 7.21 1le3A19 TRP 45 HZ3 -0.48 0.01 -0.27 -0.04 7.13 6.36 1le3A19 TRP 45 HH2 -0.14 0.14 -0.17 -0.04 7.19 6.98 1le3A19 ASP 46 H -1.09 0.83 0.26 -0.55 8.40 7.86 1le3A19 ASP 46 HA -0.39 0.14 0.86 -0.75 4.63 4.48 1le3A19 ASP 46 HB2 -0.20 0.04 -0.17 -0.04 2.71 2.34 1le3A19 ASP 46 HB3 -0.35 0.06 0.09 -0.04 2.70 2.45 1le3A19 ASP 47 H -0.56 0.29 0.02 -0.55 8.40 7.59 1le3A19 ASP 47 HA -0.39 0.08 0.41 -0.75 4.63 3.97 1le3A19 ASP 47 HB2 0.08 0.07 0.04 -0.04 2.71 2.86 1le3A19 ASP 47 HB3 0.31 0.04 0.09 -0.04 2.70 3.10 1le3A19 ALA 48 H -0.18 0.10 -0.15 -0.55 8.40 7.61 1le3A19 ALA 48 HA -0.08 0.10 0.45 -0.75 4.34 4.06 1le3A19 ALA 48 HB3 -0.09 0.02 0.05 -0.04 1.41 1.34 1le3A19 THR 49 H -0.28 0.25 -0.43 -0.55 8.28 7.28 1le3A19 THR 49 HA -0.11 0.14 0.59 -0.75 4.39 4.26 1le3A19 THR 49 HB -0.11 0.01 0.10 -0.04 4.32 4.28 1le3A19 THR 49 HG23 -0.09 -0.02 -0.15 -0.04 1.22 0.91 1le3A19 LYS 50 H -0.31 0.24 -0.12 -0.55 8.42 7.68 1le3A19 LYS 50 HA -0.67 -0.07 0.24 -0.75 4.32 3.07 1le3A19 LYS 50 HB2 -0.03 0.07 0.19 -0.04 1.87 2.06 1le3A19 LYS 50 HB3 0.13 -0.05 0.18 -0.04 1.79 2.00 1le3A19 LYS 50 HG2 -0.02 0.12 0.12 -0.04 1.46 1.65 1le3A19 LYS 50 HG3 -0.04 0.01 -0.13 -0.04 1.46 1.26 1le3A19 LYS 50 HD2 0.12 -0.04 0.04 -0.04 1.69 1.76 1le3A19 LYS 50 HD3 0.04 -0.01 0.01 -0.04 1.68 1.69 1le3A19 LYS 50 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1le3A19 LYS 50 HE3 0.05 0.01 0.03 -0.04 2.99 3.03 1le3A19 THR 51 H -0.86 0.28 -0.19 -0.55 8.28 6.96 1le3A19 THR 51 HA -0.13 0.18 0.73 -0.75 4.39 4.43 1le3A19 THR 51 HB -0.10 0.20 -0.26 -0.04 4.32 4.11 1le3A19 THR 51 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.96 1le3A19 TRP 52 H 0.28 0.21 0.16 -0.55 7.97 8.06 1le3A19 TRP 52 HA 0.27 0.16 0.96 -0.75 4.62 5.25 1le3A19 TRP 52 HB2 0.08 -0.02 0.12 -0.04 3.23 3.37 1le3A19 TRP 52 HB3 0.26 0.06 -0.02 -0.04 3.23 3.49 1le3A19 TRP 52 HD1 0.20 0.01 -0.01 -0.04 7.22 7.38 1le3A19 TRP 52 HE1 0.06 0.02 -0.07 -0.04 10.20 10.17 1le3A19 TRP 52 HE3 0.37 0.14 -0.42 -0.04 7.59 7.64 1le3A19 TRP 52 HZ2 -0.15 0.01 -0.06 -0.04 7.44 7.20 1le3A19 TRP 52 HZ3 0.23 0.02 -0.19 -0.04 7.13 7.15 1le3A19 TRP 52 HH2 0.02 0.01 -0.05 -0.04 7.19 7.12 1le3A19 THR 53 H 0.50 0.78 0.39 -0.55 8.28 9.40 1le3A19 THR 53 HA 0.42 0.14 0.72 -0.75 4.39 4.91 1le3A19 THR 53 HB 0.11 0.05 -0.02 -0.04 4.32 4.42 1le3A19 THR 53 HG23 0.05 -0.01 -0.19 -0.04 1.22 1.03 1le3A19 TRP 54 H 0.18 0.17 0.19 -0.55 7.97 7.96 1le3A19 TRP 54 HA -0.53 0.27 1.00 -0.75 4.62 4.61 1le3A19 TRP 54 HB2 -1.48 0.01 -0.02 -0.04 3.23 1.69 1le3A19 TRP 54 HB3 -0.38 -0.04 0.10 -0.04 3.23 2.87 1le3A19 TRP 54 HD1 -0.19 -0.06 -0.20 -0.04 7.22 6.73 1le3A19 TRP 54 HE1 -0.15 -0.04 -0.15 -0.04 10.20 9.82 1le3A19 TRP 54 HE3 -2.16 -0.03 -0.24 -0.04 7.59 5.11 1le3A19 TRP 54 HZ2 -0.13 0.01 -0.07 -0.04 7.44 7.20 1le3A19 TRP 54 HZ3 -0.35 -0.03 -0.23 -0.04 7.13 6.48 1le3A19 TRP 54 HH2 -0.11 0.11 -0.17 -0.04 7.19 6.98 1le3A19 THR 55 H -1.25 0.83 0.33 -0.55 8.28 7.65 1le3A19 THR 55 HA -0.34 0.05 0.87 -0.75 4.39 4.21 1le3A19 THR 55 HB -0.31 0.04 -0.04 -0.04 4.32 3.97 1le3A19 THR 55 HG23 -0.16 0.00 -0.11 -0.04 1.22 0.92 1le3A19 GLU 56 H -0.25 0.10 0.07 -0.55 8.60 7.97 1le3A19 GLU 56 HA -0.29 0.41 0.66 -0.75 4.29 4.32 1le3A19 GLU 56 HB2 -0.03 0.01 -0.18 -0.04 2.09 1.84 1le3A19 GLU 56 HB3 0.02 -0.02 0.02 -0.04 1.99 1.96 1le3A19 GLU 56 HG2 0.02 0.11 0.06 -0.04 2.34 2.49 1le3A19 GLU 56 HG3 0.17 -0.02 -0.00 -0.04 2.34 2.45