============================================================================= 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 ============================================================================= 3dktT1 GLY 106 HA2 0.00 -0.06 0.13 -0.51 4.01 3.57 3dktT1 GLY 106 HA3 0.00 -0.07 0.19 -0.51 4.01 3.61 3dktT1 GLY 107 H 0.00 0.02 0.01 -0.55 8.43 7.91 3dktT1 GLY 107 HA2 0.00 0.25 0.80 -0.51 4.01 4.55 3dktT1 GLY 107 HA3 0.00 -0.10 0.36 -0.51 4.01 3.76 3dktT1 ASP 108 H 0.00 0.06 0.14 -0.55 8.40 8.05 3dktT1 ASP 108 HA 0.00 -0.01 0.35 -0.75 4.63 4.22 3dktT1 ASP 108 HB2 0.00 -0.03 -0.15 -0.04 2.71 2.49 3dktT1 ASP 108 HB3 0.00 0.19 0.20 -0.04 2.70 3.05 3dktT1 LEU 109 H 0.00 -0.04 0.19 -0.55 8.37 7.97 3dktT1 LEU 109 HA 0.00 0.20 0.61 -0.75 4.35 4.40 3dktT1 LEU 109 HB2 0.00 -0.01 -0.33 -0.04 1.64 1.26 3dktT1 LEU 109 HB3 0.00 -0.10 -0.04 -0.04 1.64 1.46 3dktT1 LEU 109 HG 0.00 -0.03 -0.05 -0.04 1.64 1.52 3dktT1 LEU 109 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 3dktT1 LEU 109 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 3dktT1 GLY 110 H 0.00 0.01 0.19 -0.55 8.43 8.08 3dktT1 GLY 110 HA2 0.00 0.03 0.34 -0.51 4.01 3.86 3dktT1 GLY 110 HA3 0.00 0.12 0.23 -0.51 4.01 3.85 3dktT1 ILE 111 H 0.00 0.08 0.15 -0.55 8.25 7.93 3dktT1 ILE 111 HA 0.00 0.24 0.92 -0.75 4.18 4.59 3dktT1 ILE 111 HB 0.00 -0.02 -0.01 -0.04 1.89 1.82 3dktT1 ILE 111 HG12 0.00 0.02 -0.08 -0.04 1.49 1.39 3dktT1 ILE 111 HG13 0.00 0.16 -0.36 -0.04 1.21 0.96 3dktT1 ILE 111 HG23 0.00 -0.01 0.01 -0.04 0.93 0.90 3dktT1 ILE 111 HD13 0.00 -0.04 -0.12 -0.04 0.88 0.68 3dktT1 ARG 112 H 0.00 0.14 -0.02 -0.55 8.46 8.03 3dktT1 ARG 112 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 3dktT1 ARG 112 HB2 0.00 0.03 0.02 -0.04 1.90 1.91 3dktT1 ARG 112 HB3 0.00 0.12 0.31 -0.04 1.80 2.19 3dktT1 ARG 112 HG2 0.00 -0.19 -1.02 -0.04 1.67 0.42 3dktT1 ARG 112 HG3 0.00 0.01 -0.11 -0.04 1.67 1.53 3dktT1 ARG 112 HD2 0.00 -0.01 -0.09 -0.04 3.22 3.08 3dktT1 ARG 112 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 3dktT1 LYS 113 H 0.00 0.09 0.04 -0.55 8.42 8.00 3dktT1 LYS 113 HA 0.00 0.30 0.72 -0.75 4.32 4.58 3dktT1 LYS 113 HB2 0.00 0.00 0.08 -0.04 1.87 1.91 3dktT1 LYS 113 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 3dktT1 LYS 113 HG2 0.00 0.07 -0.03 -0.04 1.46 1.45 3dktT1 LYS 113 HG3 0.00 -0.12 -0.16 -0.04 1.46 1.14 3dktT1 LYS 113 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 3dktT1 LYS 113 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 3dktT1 LYS 113 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3dktT1 LYS 113 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98