============================================================================= 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 ============================================================================= 3dktR1 GLY 106 HA2 0.00 -0.07 0.13 -0.51 4.01 3.57 3dktR1 GLY 106 HA3 0.00 -0.08 0.18 -0.51 4.01 3.61 3dktR1 GLY 107 H 0.00 0.01 0.00 -0.55 8.43 7.90 3dktR1 GLY 107 HA2 0.00 0.26 0.84 -0.51 4.01 4.60 3dktR1 GLY 107 HA3 0.00 -0.11 0.35 -0.51 4.01 3.74 3dktR1 ASP 108 H 0.00 0.05 0.14 -0.55 8.40 8.04 3dktR1 ASP 108 HA 0.00 -0.01 0.34 -0.75 4.63 4.21 3dktR1 ASP 108 HB2 0.00 -0.03 -0.14 -0.04 2.71 2.50 3dktR1 ASP 108 HB3 0.00 0.20 0.18 -0.04 2.70 3.05 3dktR1 LEU 109 H 0.00 -0.04 0.19 -0.55 8.37 7.97 3dktR1 LEU 109 HA 0.00 0.20 0.60 -0.75 4.35 4.39 3dktR1 LEU 109 HB2 0.00 -0.01 -0.31 -0.04 1.64 1.28 3dktR1 LEU 109 HB3 0.00 -0.11 -0.03 -0.04 1.64 1.47 3dktR1 LEU 109 HG 0.00 -0.03 -0.05 -0.04 1.64 1.52 3dktR1 LEU 109 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.78 3dktR1 LEU 109 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 3dktR1 GLY 110 H 0.00 0.01 0.18 -0.55 8.43 8.08 3dktR1 GLY 110 HA2 0.00 0.03 0.34 -0.51 4.01 3.86 3dktR1 GLY 110 HA3 0.00 0.13 0.24 -0.51 4.01 3.87 3dktR1 ILE 111 H 0.00 0.08 0.16 -0.55 8.25 7.94 3dktR1 ILE 111 HA 0.00 0.25 0.94 -0.75 4.18 4.61 3dktR1 ILE 111 HB 0.00 -0.02 -0.01 -0.04 1.89 1.82 3dktR1 ILE 111 HG12 0.00 0.02 -0.08 -0.04 1.49 1.39 3dktR1 ILE 111 HG13 0.00 0.16 -0.37 -0.04 1.21 0.96 3dktR1 ILE 111 HG23 0.00 -0.01 0.01 -0.04 0.93 0.89 3dktR1 ILE 111 HD13 0.00 -0.05 -0.12 -0.04 0.88 0.67 3dktR1 ARG 112 H 0.00 0.14 -0.02 -0.55 8.46 8.03 3dktR1 ARG 112 HA 0.00 -0.03 0.39 -0.75 4.34 3.95 3dktR1 ARG 112 HB2 0.00 0.03 0.02 -0.04 1.90 1.90 3dktR1 ARG 112 HB3 0.00 0.13 0.31 -0.04 1.80 2.20 3dktR1 ARG 112 HG2 0.00 -0.20 -1.02 -0.04 1.67 0.41 3dktR1 ARG 112 HG3 0.00 0.02 -0.11 -0.04 1.67 1.54 3dktR1 ARG 112 HD2 0.00 -0.00 -0.09 -0.04 3.22 3.08 3dktR1 ARG 112 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 3dktR1 LYS 113 H 0.00 0.09 0.04 -0.55 8.42 8.00 3dktR1 LYS 113 HA 0.00 0.29 0.70 -0.75 4.32 4.56 3dktR1 LYS 113 HB2 0.00 0.00 0.08 -0.04 1.87 1.91 3dktR1 LYS 113 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 3dktR1 LYS 113 HG2 0.00 0.07 -0.03 -0.04 1.46 1.46 3dktR1 LYS 113 HG3 0.00 -0.12 -0.16 -0.04 1.46 1.14 3dktR1 LYS 113 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 3dktR1 LYS 113 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 3dktR1 LYS 113 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3dktR1 LYS 113 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98