============================================================================= 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 ============================================================================= 3booB1 ARG 2 HA 0.00 -0.04 0.23 -0.75 4.34 3.78 3booB1 ARG 2 HB2 0.00 -0.09 0.02 -0.04 1.90 1.78 3booB1 ARG 2 HB3 0.00 0.06 0.05 -0.04 1.80 1.87 3booB1 ARG 2 HG2 0.00 0.06 0.03 -0.04 1.67 1.72 3booB1 ARG 2 HG3 0.00 -0.22 -0.21 -0.04 1.67 1.21 3booB1 ARG 2 HD2 0.00 0.05 -0.06 -0.04 3.22 3.17 3booB1 ARG 2 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.12 3booB1 ALA 3 H 0.00 0.13 0.11 -0.55 8.40 8.10 3booB1 ALA 3 HA 0.00 0.13 0.31 -0.75 4.34 4.02 3booB1 ALA 3 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3booB1 THR 4 H 0.00 0.08 -0.21 -0.55 8.28 7.61 3booB1 THR 4 HA 0.00 0.07 0.33 -0.75 4.39 4.03 3booB1 THR 4 HB 0.00 0.03 0.09 -0.04 4.32 4.40 3booB1 THR 4 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 3booB1 LYS 5 H 0.00 0.41 -0.50 -0.55 8.42 7.78 3booB1 LYS 5 HA 0.00 0.02 0.43 -0.75 4.32 4.02 3booB1 LYS 5 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 3booB1 LYS 5 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 3booB1 LYS 5 HG2 0.00 0.01 0.06 -0.04 1.46 1.48 3booB1 LYS 5 HG3 0.00 -0.05 -0.19 -0.04 1.46 1.19 3booB1 LYS 5 HD2 0.00 -0.09 -0.01 -0.04 1.69 1.54 3booB1 LYS 5 HD3 0.00 0.12 0.05 -0.04 1.68 1.81 3booB1 LYS 5 HE2 0.00 -0.07 -0.04 -0.04 2.99 2.84 3booB1 LYS 5 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.87 3booB1 MET 6 H 0.00 0.38 -0.26 -0.55 8.47 8.05 3booB1 MET 6 HA 0.00 0.11 0.41 -0.75 4.52 4.29 3booB1 MET 6 HB2 0.00 0.08 0.10 -0.04 2.15 2.29 3booB1 MET 6 HB3 0.00 -0.06 0.09 -0.04 2.03 2.03 3booB1 MET 6 HG2 0.00 0.03 0.03 -0.04 2.63 2.66 3booB1 MET 6 HG3 0.00 -0.05 0.03 -0.04 2.56 2.50 3booB1 MET 6 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 3booB1 LEU 7 H 0.00 0.21 -0.36 -0.55 8.37 7.67 3booB1 LEU 7 HA 0.00 0.10 0.53 -0.75 4.35 4.22 3booB1 LEU 7 HB2 0.00 0.18 0.10 -0.04 1.64 1.88 3booB1 LEU 7 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 3booB1 LEU 7 HG 0.00 -0.04 -0.02 -0.04 1.64 1.53 3booB1 LEU 7 HD13 0.00 -0.01 0.02 -0.04 0.93 0.89 3booB1 LEU 7 HD23 0.00 0.01 -0.00 -0.04 0.89 0.85