============================================================================= 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 ============================================================================= 1hr9P1 LEU 2 HA 0.00 -0.10 0.21 -0.75 4.35 3.71 1hr9P1 LEU 2 HB2 0.00 -0.02 0.03 -0.04 1.64 1.60 1hr9P1 LEU 2 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 1hr9P1 LEU 2 HG 0.00 0.10 -0.52 -0.04 1.64 1.17 1hr9P1 LEU 2 HD13 0.00 -0.05 0.03 -0.04 0.93 0.86 1hr9P1 LEU 2 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.77 1hr9P1 SER 3 H 0.00 0.06 0.08 -0.55 8.46 8.05 1hr9P1 SER 3 HA 0.00 0.08 0.58 -0.75 4.49 4.40 1hr9P1 SER 3 HB2 0.00 -0.04 0.14 -0.04 3.95 4.00 1hr9P1 SER 3 HB3 0.00 0.11 -0.01 -0.04 3.93 3.98 1hr9P1 ARG 4 H 0.00 0.07 0.17 -0.55 8.46 8.15 1hr9P1 ARG 4 HA 0.00 0.12 0.48 -0.75 4.34 4.19 1hr9P1 ARG 4 HB2 0.00 -0.03 -0.05 -0.04 1.90 1.78 1hr9P1 ARG 4 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 1hr9P1 ARG 4 HG2 0.00 0.02 0.02 -0.04 1.67 1.66 1hr9P1 ARG 4 HG3 0.00 0.07 0.08 -0.04 1.67 1.77 1hr9P1 ARG 4 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1hr9P1 ARG 4 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1hr9P1 VAL 5 H 0.00 0.15 0.10 -0.55 8.24 7.94 1hr9P1 VAL 5 HA 0.00 0.15 0.81 -0.75 4.13 4.34 1hr9P1 VAL 5 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1hr9P1 VAL 5 HG13 0.00 0.04 -0.09 -0.04 0.97 0.87 1hr9P1 VAL 5 HG23 0.00 0.01 -0.01 -0.04 0.95 0.90 1hr9P1 ALA 6 H 0.00 0.17 0.12 -0.55 8.40 8.13 1hr9P1 ALA 6 HA 0.00 -0.01 0.36 -0.75 4.34 3.93 1hr9P1 ALA 6 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 1hr9P1 LYS 7 H 0.00 0.16 0.26 -0.55 8.42 8.28 1hr9P1 LYS 7 HA 0.00 0.17 0.86 -0.75 4.32 4.59 1hr9P1 LYS 7 HB2 0.00 -0.05 -0.07 -0.04 1.87 1.70 1hr9P1 LYS 7 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1hr9P1 LYS 7 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.31 1hr9P1 LYS 7 HG3 0.00 0.42 -0.04 -0.04 1.46 1.80 1hr9P1 LYS 7 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1hr9P1 LYS 7 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1hr9P1 LYS 7 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 1hr9P1 LYS 7 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 1hr9P1 ARG 8 H 0.00 0.27 0.16 -0.55 8.46 8.34 1hr9P1 ARG 8 HA 0.00 0.13 0.78 -0.75 4.34 4.49 1hr9P1 ARG 8 HB2 0.00 -0.03 0.04 -0.04 1.90 1.87 1hr9P1 ARG 8 HB3 0.00 0.04 -0.04 -0.04 1.80 1.76 1hr9P1 ARG 8 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.58 1hr9P1 ARG 8 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 1hr9P1 ARG 8 HD2 0.00 0.18 -0.04 -0.04 3.22 3.32 1hr9P1 ARG 8 HD3 0.00 -0.07 -0.36 -0.04 3.22 2.75 1hr9P1 ALA 9 H 0.00 0.20 0.02 -0.55 8.40 8.08 1hr9P1 ALA 9 HA 0.00 0.28 0.80 -0.75 4.34 4.66 1hr9P1 ALA 9 HB3 0.00 0.02 -0.04 -0.04 1.41 1.36