============================================================================= 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 ============================================================================= 3kf2C1 GLY 21 HA2 0.00 -0.10 0.20 -0.51 4.01 3.60 3kf2C1 GLY 21 HA3 0.00 -0.01 0.13 -0.51 4.01 3.62 3kf2C1 SER 22 H 0.00 0.03 0.06 -0.55 8.46 8.01 3kf2C1 SER 22 HA 0.00 0.13 0.72 -0.75 4.49 4.59 3kf2C1 SER 22 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 3kf2C1 SER 22 HB3 0.00 0.20 -0.04 -0.04 3.93 4.05 3kf2C1 VAL 23 H 0.00 0.10 0.15 -0.55 8.24 7.95 3kf2C1 VAL 23 HA 0.00 0.11 0.77 -0.75 4.13 4.25 3kf2C1 VAL 23 HB 0.00 -0.04 0.11 -0.04 2.12 2.15 3kf2C1 VAL 23 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 3kf2C1 VAL 23 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 3kf2C1 VAL 24 H 0.00 0.19 0.13 -0.55 8.24 8.00 3kf2C1 VAL 24 HA 0.00 0.18 0.87 -0.75 4.13 4.43 3kf2C1 VAL 24 HB 0.00 0.02 0.00 -0.04 2.12 2.10 3kf2C1 VAL 24 HG13 0.00 0.04 -0.18 -0.04 0.97 0.79 3kf2C1 VAL 24 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 3kf2C1 ILE 25 H 0.00 0.19 0.11 -0.55 8.25 8.00 3kf2C1 ILE 25 HA 0.00 0.11 0.81 -0.75 4.18 4.35 3kf2C1 ILE 25 HB 0.00 0.00 0.16 -0.04 1.89 2.01 3kf2C1 ILE 25 HG12 0.00 0.03 -0.01 -0.04 1.49 1.48 3kf2C1 ILE 25 HG13 0.00 -0.03 -0.20 -0.04 1.21 0.94 3kf2C1 ILE 25 HG23 0.00 0.02 -0.11 -0.04 0.93 0.80 3kf2C1 ILE 25 HD13 0.00 0.00 -0.01 -0.04 0.88 0.84 3kf2C1 VAL 26 H 0.00 0.18 0.18 -0.55 8.24 8.05 3kf2C1 VAL 26 HA 0.00 0.21 0.86 -0.75 4.13 4.45 3kf2C1 VAL 26 HB 0.00 0.00 0.11 -0.04 2.12 2.19 3kf2C1 VAL 26 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 3kf2C1 VAL 26 HG23 0.00 0.01 -0.03 -0.04 0.95 0.88 3kf2C1 GLY 27 H 0.00 0.18 0.06 -0.55 8.43 8.13 3kf2C1 GLY 27 HA2 0.00 0.09 0.37 -0.51 4.01 3.96 3kf2C1 GLY 27 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 3kf2C1 ARG 28 H 0.00 0.27 0.17 -0.55 8.46 8.35 3kf2C1 ARG 28 HA 0.00 0.15 0.85 -0.75 4.34 4.59 3kf2C1 ARG 28 HB2 0.00 0.00 -0.04 -0.04 1.90 1.82 3kf2C1 ARG 28 HB3 0.00 0.03 -0.00 -0.04 1.80 1.79 3kf2C1 ARG 28 HG2 0.00 0.11 -0.22 -0.04 1.67 1.51 3kf2C1 ARG 28 HG3 0.00 -0.12 -0.45 -0.04 1.67 1.06 3kf2C1 ARG 28 HD2 0.00 0.01 -0.07 -0.04 3.22 3.12 3kf2C1 ARG 28 HD3 0.00 0.02 -0.10 -0.04 3.22 3.10 3kf2C1 ILE 29 H 0.00 0.22 0.14 -0.55 8.25 8.06 3kf2C1 ILE 29 HA 0.00 0.20 0.94 -0.75 4.18 4.56 3kf2C1 ILE 29 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 3kf2C1 ILE 29 HG12 0.00 0.06 -0.04 -0.04 1.49 1.47 3kf2C1 ILE 29 HG13 0.00 -0.06 -0.36 -0.04 1.21 0.75 3kf2C1 ILE 29 HG23 0.00 -0.01 -0.25 -0.04 0.93 0.63 3kf2C1 ILE 29 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 3kf2C1 VAL 30 H 0.00 0.24 0.08 -0.55 8.24 8.01 3kf2C1 VAL 30 HA 0.00 0.17 0.91 -0.75 4.13 4.46 3kf2C1 VAL 30 HB 0.00 0.09 0.02 -0.04 2.12 2.18 3kf2C1 VAL 30 HG13 0.00 0.04 0.07 -0.04 0.97 1.04 3kf2C1 VAL 30 HG23 0.00 -0.04 -0.00 -0.04 0.95 0.86 3kf2C1 LEU 31 H 0.00 0.21 0.13 -0.55 8.37 8.16 3kf2C1 LEU 31 HA 0.00 0.11 0.20 -0.75 4.35 3.91 3kf2C1 LEU 31 HB2 0.00 -0.02 0.11 -0.04 1.64 1.69 3kf2C1 LEU 31 HB3 0.00 0.05 0.04 -0.04 1.64 1.69 3kf2C1 LEU 31 HG 0.00 0.01 0.04 -0.04 1.64 1.66 3kf2C1 LEU 31 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 3kf2C1 LEU 31 HD23 0.00 0.01 -0.04 -0.04 0.89 0.81 3kf2C1 SER 32 H 0.00 -0.00 -0.23 -0.55 8.46 7.68 3kf2C1 SER 32 HA 0.00 0.19 0.56 -0.75 4.49 4.49 3kf2C1 SER 32 HB2 0.00 0.07 0.08 -0.04 3.95 4.05 3kf2C1 SER 32 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 3kf2C1 GLY 33 H 0.00 0.25 -0.32 -0.55 8.43 7.82 3kf2C1 GLY 33 HA2 0.00 0.04 0.25 -0.51 4.01 3.79 3kf2C1 GLY 33 HA3 0.00 0.11 0.46 -0.51 4.01 4.07 3kf2C1 LYS 34 H 0.00 -0.11 -0.23 -0.55 8.42 7.53 3kf2C1 LYS 34 HA 0.00 0.14 0.42 -0.75 4.32 4.13 3kf2C1 LYS 34 HB2 0.00 -0.05 0.02 -0.04 1.87 1.81 3kf2C1 LYS 34 HB3 0.00 -0.09 0.07 -0.04 1.79 1.73 3kf2C1 LYS 34 HG2 0.00 0.17 -0.23 -0.04 1.46 1.35 3kf2C1 LYS 34 HG3 0.00 0.03 0.01 -0.04 1.46 1.45 3kf2C1 LYS 34 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.58 3kf2C1 LYS 34 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 3kf2C1 LYS 34 HE2 0.00 0.06 -0.03 -0.04 2.99 2.99 3kf2C1 LYS 34 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 3kf2C1 PRO 35 HA 0.00 0.08 0.54 -0.51 4.44 4.55 3kf2C1 PRO 35 HB2 0.00 -0.04 0.00 -0.04 2.28 2.21 3kf2C1 PRO 35 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 3kf2C1 PRO 35 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 3kf2C1 PRO 35 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 3kf2C1 PRO 35 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 3kf2C1 PRO 35 HD3 0.00 0.30 0.29 -0.04 3.65 4.19 3kf2C1 ALA 36 H 0.00 0.12 0.06 -0.55 8.40 8.03 3kf2C1 ALA 36 HA 0.00 0.11 0.11 -0.75 4.34 3.80 3kf2C1 ALA 36 HB3 0.00 0.02 0.07 -0.04 1.41 1.46