============================================================================= 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 ============================================================================= 3dktP1 GLY 106 HA2 0.00 -0.06 0.13 -0.51 4.01 3.57 3dktP1 GLY 106 HA3 0.00 -0.08 0.19 -0.51 4.01 3.61 3dktP1 GLY 107 H 0.00 0.02 0.01 -0.55 8.43 7.91 3dktP1 GLY 107 HA2 0.00 0.24 0.79 -0.51 4.01 4.53 3dktP1 GLY 107 HA3 0.00 -0.10 0.36 -0.51 4.01 3.76 3dktP1 ASP 108 H 0.00 0.06 0.14 -0.55 8.40 8.05 3dktP1 ASP 108 HA 0.00 -0.01 0.35 -0.75 4.63 4.21 3dktP1 ASP 108 HB2 0.00 -0.03 -0.16 -0.04 2.71 2.48 3dktP1 ASP 108 HB3 0.00 0.20 0.20 -0.04 2.70 3.06 3dktP1 LEU 109 H 0.00 -0.04 0.20 -0.55 8.37 7.98 3dktP1 LEU 109 HA 0.00 0.19 0.58 -0.75 4.35 4.36 3dktP1 LEU 109 HB2 0.00 -0.00 -0.34 -0.04 1.64 1.26 3dktP1 LEU 109 HB3 0.00 -0.10 -0.05 -0.04 1.64 1.45 3dktP1 LEU 109 HG 0.00 -0.03 -0.05 -0.04 1.64 1.52 3dktP1 LEU 109 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.79 3dktP1 LEU 109 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 3dktP1 GLY 110 H 0.00 0.01 0.18 -0.55 8.43 8.08 3dktP1 GLY 110 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 3dktP1 GLY 110 HA3 0.00 0.11 0.21 -0.51 4.01 3.83 3dktP1 ILE 111 H 0.00 0.08 0.15 -0.55 8.25 7.93 3dktP1 ILE 111 HA 0.00 0.25 0.91 -0.75 4.18 4.58 3dktP1 ILE 111 HB 0.00 -0.02 -0.01 -0.04 1.89 1.81 3dktP1 ILE 111 HG12 0.00 0.02 -0.08 -0.04 1.49 1.39 3dktP1 ILE 111 HG13 0.00 0.17 -0.36 -0.04 1.21 0.98 3dktP1 ILE 111 HG23 0.00 -0.01 0.03 -0.04 0.93 0.90 3dktP1 ILE 111 HD13 0.00 -0.05 -0.13 -0.04 0.88 0.66 3dktP1 ARG 112 H 0.00 0.13 -0.02 -0.55 8.46 8.02 3dktP1 ARG 112 HA 0.00 -0.04 0.39 -0.75 4.34 3.94 3dktP1 ARG 112 HB2 0.00 0.03 0.02 -0.04 1.90 1.91 3dktP1 ARG 112 HB3 0.00 0.12 0.33 -0.04 1.80 2.21 3dktP1 ARG 112 HG2 0.00 -0.18 -0.99 -0.04 1.67 0.45 3dktP1 ARG 112 HG3 0.00 0.01 -0.11 -0.04 1.67 1.53 3dktP1 ARG 112 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.09 3dktP1 ARG 112 HD3 0.00 0.00 -0.04 -0.04 3.22 3.15 3dktP1 LYS 113 H 0.00 0.09 0.04 -0.55 8.42 8.00 3dktP1 LYS 113 HA 0.00 0.29 0.73 -0.75 4.32 4.59 3dktP1 LYS 113 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 3dktP1 LYS 113 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 3dktP1 LYS 113 HG2 0.00 0.06 -0.03 -0.04 1.46 1.46 3dktP1 LYS 113 HG3 0.00 -0.11 -0.17 -0.04 1.46 1.14 3dktP1 LYS 113 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 3dktP1 LYS 113 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 3dktP1 LYS 113 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3dktP1 LYS 113 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98