============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3al1A1 GLU 101 H 0.00 0.22 0.12 -0.55 8.60 8.39 3al1A1 GLU 101 HA 0.00 -0.03 0.22 -0.75 4.29 3.73 3al1A1 GLU 101 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 3al1A1 GLU 101 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 3al1A1 GLU 101 HB3 0.00 0.00 -0.02 -0.04 1.99 1.93 3al1A1 GLU 101 HB3 0.00 0.00 -0.02 -0.04 1.99 1.93 3al1A1 GLU 101 HG2 0.00 0.06 -0.02 -0.04 2.34 2.34 3al1A1 GLU 101 HG2 0.00 0.06 -0.02 -0.04 2.34 2.34 3al1A1 GLU 101 HG3 0.00 -0.02 -0.01 -0.04 2.34 2.27 3al1A1 GLU 101 HG3 0.00 -0.02 -0.01 -0.04 2.34 2.27 3al1A1 LEU 102 H 0.00 0.20 0.12 -0.55 8.37 8.14 3al1A1 LEU 102 HA 0.00 0.11 0.48 -0.75 4.35 4.19 3al1A1 LEU 102 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 3al1A1 LEU 102 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 3al1A1 LEU 102 HG 0.00 0.00 -0.11 -0.04 1.64 1.50 3al1A1 LEU 102 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 3al1A1 LEU 102 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 3al1A1 LEU 103 H 0.00 0.11 -0.14 -0.55 8.37 7.79 3al1A1 LEU 103 HA 0.00 0.13 0.55 -0.75 4.35 4.28 3al1A1 LEU 103 HB2 0.00 0.04 0.08 -0.04 1.64 1.71 3al1A1 LEU 103 HB3 0.00 -0.03 0.06 -0.04 1.64 1.64 3al1A1 LEU 103 HG 0.00 0.01 -0.23 -0.04 1.64 1.38 3al1A1 LEU 103 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 3al1A1 LEU 103 HD23 0.00 0.02 -0.02 -0.04 0.89 0.84 3al1A1 LYS 104 H 0.00 0.03 -0.23 -0.55 8.42 7.66 3al1A1 LYS 104 HA 0.00 0.07 0.41 -0.75 4.32 4.05 3al1A1 LYS 104 HB2 0.00 0.00 0.10 -0.04 1.87 1.93 3al1A1 LYS 104 HB2 0.00 0.00 0.10 -0.04 1.87 1.93 3al1A1 LYS 104 HB3 0.00 0.00 0.11 -0.04 1.79 1.86 3al1A1 LYS 104 HB3 0.00 0.00 0.11 -0.04 1.79 1.86 3al1A1 LYS 104 HG2 0.00 0.00 -0.07 -0.04 1.46 1.35 3al1A1 LYS 104 HG2 0.00 0.00 -0.07 -0.04 1.46 1.35 3al1A1 LYS 104 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 3al1A1 LYS 104 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 3al1A1 LYS 104 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 3al1A1 LYS 104 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 3al1A1 LYS 104 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 3al1A1 LYS 104 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 3al1A1 LYS 104 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 3al1A1 LYS 104 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 3al1A1 LYS 104 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 3al1A1 LYS 104 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 3al1A1 LYS 105 H 0.00 0.58 -0.26 -0.55 8.42 8.18 3al1A1 LYS 105 HA 0.00 0.04 0.39 -0.75 4.32 4.00 3al1A1 LYS 105 HB2 0.00 0.00 0.13 -0.04 1.87 1.96 3al1A1 LYS 105 HB2 0.00 0.00 0.13 -0.04 1.87 1.96 3al1A1 LYS 105 HB3 0.00 0.00 0.04 -0.04 1.79 1.79 3al1A1 LYS 105 HB3 0.00 0.00 0.04 -0.04 1.79 1.79 3al1A1 LYS 105 HG2 0.00 0.00 -0.01 -0.04 1.46 1.41 3al1A1 LYS 105 HG2 0.00 0.00 -0.01 -0.04 1.46 1.41 3al1A1 LYS 105 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 3al1A1 LYS 105 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 3al1A1 LYS 105 HD2 0.00 0.00 -0.10 -0.04 1.69 1.55 3al1A1 LYS 105 HD2 0.00 0.00 -0.10 -0.04 1.69 1.55 3al1A1 LYS 105 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3al1A1 LYS 105 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3al1A1 LYS 105 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 3al1A1 LYS 105 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 3al1A1 LYS 105 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 3al1A1 LYS 105 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 3al1A1 LEU 106 H 0.00 0.39 -0.14 -0.55 8.37 8.08 3al1A1 LEU 106 HA 0.00 0.04 0.51 -0.75 4.35 4.15 3al1A1 LEU 106 HB2 0.00 0.09 0.19 -0.04 1.64 1.88 3al1A1 LEU 106 HB3 0.00 -0.02 0.02 -0.04 1.64 1.61 3al1A1 LEU 106 HG 0.00 0.15 0.15 -0.04 1.64 1.90 3al1A1 LEU 106 HD13 0.00 -0.03 0.01 -0.04 0.93 0.86 3al1A1 LEU 106 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 3al1A1 LEU 107 H 0.00 0.50 -0.20 -0.55 8.37 8.13 3al1A1 LEU 107 HA 0.00 0.03 0.41 -0.75 4.35 4.04 3al1A1 LEU 107 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 3al1A1 LEU 107 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 3al1A1 LEU 107 HG 0.00 0.03 0.04 -0.04 1.64 1.67 3al1A1 LEU 107 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 3al1A1 LEU 107 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84 3al1A1 GLU 108 H 0.00 0.61 -0.08 -0.55 8.60 8.58 3al1A1 GLU 108 HA 0.00 0.03 0.43 -0.75 4.29 4.00 3al1A1 GLU 108 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 3al1A1 GLU 108 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 3al1A1 GLU 108 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 3al1A1 GLU 108 HB3 0.00 0.00 0.15 -0.04 1.99 2.10 3al1A1 GLU 108 HB3 0.00 0.00 0.15 -0.04 1.99 2.10 3al1A1 GLU 108 HB3 0.00 0.00 0.15 -0.04 1.99 2.10 3al1A1 GLU 108 HG2 0.00 0.00 -0.22 -0.04 2.34 2.08 3al1A1 GLU 108 HG2 0.00 0.00 -0.22 -0.04 2.34 2.08 3al1A1 GLU 108 HG2 0.00 0.00 -0.22 -0.04 2.34 2.08 3al1A1 GLU 108 HG3 0.00 -0.00 0.05 -0.04 2.34 2.34 3al1A1 GLU 108 HG3 0.00 -0.00 0.05 -0.04 2.34 2.34 3al1A1 GLU 108 HG3 0.00 -0.00 0.05 -0.04 2.34 2.34 3al1A1 GLU 109 H 0.00 0.44 -0.26 -0.55 8.60 8.23 3al1A1 GLU 109 HA 0.00 0.04 0.54 -0.75 4.29 4.12 3al1A1 GLU 109 HB2 0.00 0.09 0.16 -0.04 2.09 2.30 3al1A1 GLU 109 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 3al1A1 GLU 109 HG2 0.00 0.10 0.07 -0.04 2.34 2.47 3al1A1 GLU 109 HG3 0.00 -0.05 0.02 -0.04 2.34 2.26 3al1A1 LEU 110 H 0.00 0.51 -0.05 -0.55 8.37 8.28 3al1A1 LEU 110 HA 0.00 0.01 0.48 -0.75 4.35 4.09 3al1A1 LEU 110 HB2 0.00 0.05 0.18 -0.04 1.64 1.82 3al1A1 LEU 110 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.54 3al1A1 LEU 110 HG 0.00 0.05 0.07 -0.04 1.64 1.72 3al1A1 LEU 110 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.77 3al1A1 LEU 110 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 3al1A1 LYS 111 H 0.00 0.51 -0.19 -0.55 8.42 8.19 3al1A1 LYS 111 HA 0.00 -0.04 0.46 -0.75 4.32 3.99 3al1A1 LYS 111 HB2 0.00 -0.08 0.11 -0.04 1.87 1.85 3al1A1 LYS 111 HB3 0.00 0.09 0.15 -0.04 1.79 1.99 3al1A1 LYS 111 HG2 0.00 0.22 -0.31 -0.04 1.46 1.33 3al1A1 LYS 111 HG3 0.00 -0.10 0.02 -0.04 1.46 1.35 3al1A1 LYS 111 HD2 0.00 -0.09 -0.01 -0.04 1.69 1.55 3al1A1 LYS 111 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 3al1A1 LYS 111 HE2 0.00 0.13 -0.06 -0.04 2.99 3.02 3al1A1 LYS 111 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.87 3al1A1 GLY 112 H 0.00 0.38 -0.29 -0.55 8.43 7.98 3al1A1 GLY 112 HA2 0.00 0.03 0.18 -0.51 4.01 3.71 3al1A1 GLY 112 HA3 0.00 0.12 0.27 -0.51 4.01 3.89