============================================================================= 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 ============================================================================= 1pfbB1 LEU 20 HA 0.00 -0.14 0.23 -0.75 4.35 3.69 1pfbB1 LEU 20 HB2 0.00 -0.02 0.07 -0.04 1.64 1.64 1pfbB1 LEU 20 HB3 0.00 0.02 0.12 -0.04 1.64 1.73 1pfbB1 LEU 20 HG 0.00 0.13 -0.16 -0.04 1.64 1.57 1pfbB1 LEU 20 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 1pfbB1 LEU 20 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 1pfbB1 ALA 21 H 0.00 0.03 0.11 -0.55 8.40 7.99 1pfbB1 ALA 21 HA 0.00 0.20 0.65 -0.75 4.34 4.43 1pfbB1 ALA 21 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 1pfbB1 THR 22 H 0.00 -0.01 -0.04 -0.55 8.28 7.68 1pfbB1 THR 22 HA 0.00 0.04 0.42 -0.75 4.39 4.10 1pfbB1 THR 22 HB 0.00 0.03 -0.06 -0.04 4.32 4.25 1pfbB1 THR 22 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 1pfbB1 LYS 23 H 0.00 0.16 0.16 -0.55 8.42 8.19 1pfbB1 LYS 23 HA 0.00 0.13 0.86 -0.75 4.32 4.55 1pfbB1 LYS 23 HB2 0.00 -0.05 0.16 -0.04 1.87 1.94 1pfbB1 LYS 23 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 1pfbB1 LYS 23 HG2 0.00 0.02 -0.06 -0.04 1.46 1.38 1pfbB1 LYS 23 HG3 0.00 0.21 -0.24 -0.04 1.46 1.39 1pfbB1 LYS 23 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 1pfbB1 LYS 23 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1pfbB1 LYS 23 HE2 0.00 -0.05 0.05 -0.04 2.99 2.95 1pfbB1 LYS 23 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 1pfbB1 ALA 24 H 0.00 0.15 0.08 -0.55 8.40 8.08 1pfbB1 ALA 24 HA 0.00 0.10 0.60 -0.75 4.34 4.28 1pfbB1 ALA 24 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1pfbB1 ALA 25 H 0.00 0.31 0.23 -0.55 8.40 8.39 1pfbB1 ALA 25 HA 0.00 0.07 0.56 -0.75 4.34 4.21 1pfbB1 ALA 25 HB3 0.00 0.04 -0.02 -0.04 1.41 1.39 1pfbB1 ARG 26 H 0.00 0.16 0.07 -0.55 8.46 8.13 1pfbB1 ARG 26 HA 0.00 0.18 0.57 -0.75 4.34 4.34 1pfbB1 ARG 26 HB2 0.00 -0.03 0.04 -0.04 1.90 1.86 1pfbB1 ARG 26 HB3 0.00 0.04 0.07 -0.04 1.80 1.87 1pfbB1 ARG 26 HG2 0.00 0.07 0.05 -0.04 1.67 1.75 1pfbB1 ARG 26 HG3 0.00 -0.00 0.03 -0.04 1.67 1.66 1pfbB1 ARG 26 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1pfbB1 ARG 26 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 1pfbB1 SER 28 HA 0.00 -0.14 0.25 -0.75 4.49 3.85 1pfbB1 SER 28 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 1pfbB1 SER 28 HB3 0.00 0.05 -0.00 -0.04 3.93 3.93 1pfbB1 ALA 29 H 0.00 0.00 0.10 -0.55 8.40 7.96 1pfbB1 ALA 29 HA 0.00 0.04 0.40 -0.75 4.34 4.03 1pfbB1 ALA 29 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1pfbB1 PRO 30 HA 0.00 0.15 0.24 -0.51 4.44 4.31 1pfbB1 PRO 30 HB2 0.00 -0.01 0.09 -0.04 2.28 2.31 1pfbB1 PRO 30 HB3 0.00 0.02 0.08 -0.04 2.02 2.09 1pfbB1 PRO 30 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 1pfbB1 PRO 30 HG3 0.00 0.10 0.07 -0.04 2.03 2.15 1pfbB1 PRO 30 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 1pfbB1 PRO 30 HD3 0.00 0.15 0.20 -0.04 3.65 3.96