============================================================================= 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 ============================================================================= 1rg3A1 GLY 1 HA2 0.00 -0.03 0.11 -0.51 4.01 3.58 1rg3A1 GLY 1 HA3 0.00 -0.16 0.21 -0.51 4.01 3.54 1rg3A1 ARG 2 H 0.00 -0.00 0.03 -0.55 8.46 7.93 1rg3A1 ARG 2 HA 0.00 -0.13 0.39 -0.75 4.34 3.85 1rg3A1 ARG 2 HB2 0.00 0.23 -0.41 -0.04 1.90 1.68 1rg3A1 ARG 2 HB3 0.00 0.03 0.00 -0.04 1.80 1.79 1rg3A1 ARG 2 HG2 0.00 0.03 -0.02 -0.04 1.67 1.63 1rg3A1 ARG 2 HG3 0.00 -0.08 0.05 -0.04 1.67 1.59 1rg3A1 ARG 2 HD2 0.00 0.10 -0.15 -0.04 3.22 3.12 1rg3A1 ARG 2 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 1rg3A1 MET 3 H 0.00 0.06 0.08 -0.55 8.47 8.07 1rg3A1 MET 3 HA 0.00 -0.06 0.30 -0.75 4.52 4.01 1rg3A1 MET 3 HB2 0.00 0.15 0.25 -0.04 2.15 2.51 1rg3A1 MET 3 HB3 0.00 -0.00 0.11 -0.04 2.03 2.10 1rg3A1 MET 3 HG2 0.00 0.07 -0.62 -0.04 2.63 2.04 1rg3A1 MET 3 HG3 0.00 0.05 -0.07 -0.04 2.56 2.50 1rg3A1 MET 3 HE3 0.00 0.02 -0.03 -0.04 2.10 2.05 1rg3A1 LEU 4 H 0.00 -0.27 -0.12 -0.55 8.37 7.43 1rg3A1 LEU 4 HA 0.00 0.10 0.42 -0.75 4.35 4.12 1rg3A1 LEU 4 HB2 0.00 0.34 -0.63 -0.04 1.64 1.31 1rg3A1 LEU 4 HB3 0.00 -0.03 -0.15 -0.04 1.64 1.42 1rg3A1 LEU 4 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 1rg3A1 LEU 4 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 1rg3A1 LEU 4 HD23 0.00 0.02 0.15 -0.04 0.89 1.02 1rg3A1 PRO 5 HA 0.00 0.22 0.54 -0.51 4.44 4.70 1rg3A1 PRO 5 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 1rg3A1 PRO 5 HB3 0.00 0.12 0.10 -0.04 2.02 2.21 1rg3A1 PRO 5 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 1rg3A1 PRO 5 HG3 0.00 0.19 -0.03 -0.04 2.03 2.15 1rg3A1 PRO 5 HD2 0.00 -0.05 0.06 -0.04 3.68 3.65 1rg3A1 PRO 5 HD3 0.00 0.44 -0.28 -0.04 3.65 3.77 1rg3A1 GLN 6 H 0.00 -0.12 -0.15 -0.55 8.47 7.65 1rg3A1 GLN 6 HA 0.00 0.24 0.84 -0.75 4.36 4.68 1rg3A1 GLN 6 HB2 0.00 0.10 -0.11 -0.04 2.15 2.10 1rg3A1 GLN 6 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 1rg3A1 GLN 6 HG2 0.00 -0.10 0.09 -0.04 2.40 2.35 1rg3A1 GLN 6 HG3 0.00 0.04 0.10 -0.04 2.39 2.49 1rg3A1 GLN 6 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 1rg3A1 GLN 6 HE22 0.00 0.07 -0.02 -0.04 7.69 7.70 1rg3A1 LEU 7 H 0.00 0.06 -0.27 -0.55 8.37 7.62 1rg3A1 LEU 7 HA 0.00 0.10 0.30 -0.75 4.35 4.00 1rg3A1 LEU 7 HB2 0.00 -0.04 -0.15 -0.04 1.64 1.41 1rg3A1 LEU 7 HB3 0.00 0.13 -0.03 -0.04 1.64 1.69 1rg3A1 LEU 7 HG 0.00 -0.01 0.06 -0.04 1.64 1.66 1rg3A1 LEU 7 HD13 0.00 0.04 -0.06 -0.04 0.93 0.87 1rg3A1 LEU 7 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 1rg3A1 VAL 8 H 0.00 0.01 -0.66 -0.55 8.24 7.04 1rg3A1 VAL 8 HA 0.00 0.23 0.64 -0.75 4.13 4.25 1rg3A1 VAL 8 HB 0.00 0.07 -0.05 -0.04 2.12 2.10 1rg3A1 VAL 8 HG13 0.00 0.03 -0.03 -0.04 0.97 0.93 1rg3A1 VAL 8 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1rg3A1 CYS 9 H 0.00 0.10 -0.01 -0.55 8.50 8.05 1rg3A1 CYS 9 HA 0.00 0.10 0.35 -0.75 4.58 4.28 1rg3A1 CYS 9 HB2 0.00 -0.04 0.17 -0.04 2.97 3.06 1rg3A1 CYS 9 HB3 0.00 0.05 0.03 -0.04 2.97 3.01 1rg3A1 ARG 10 H 0.00 0.59 -0.30 -0.55 8.46 8.20 1rg3A1 ARG 10 HA 0.00 0.05 0.45 -0.75 4.34 4.08 1rg3A1 ARG 10 HB2 0.00 -0.06 0.01 -0.04 1.90 1.80 1rg3A1 ARG 10 HB3 0.00 0.02 -0.04 -0.04 1.80 1.74 1rg3A1 ARG 10 HG2 0.00 -0.13 -0.35 -0.04 1.67 1.15 1rg3A1 ARG 10 HG3 0.00 0.01 -0.13 -0.04 1.67 1.51 1rg3A1 ARG 10 HD2 0.00 0.03 -0.27 -0.04 3.22 2.94 1rg3A1 ARG 10 HD3 0.00 0.11 -0.28 -0.04 3.22 3.01 1rg3A1 LEU 11 H 0.00 0.18 -0.55 -0.55 8.37 7.46 1rg3A1 LEU 11 HA 0.00 -0.02 0.32 -0.75 4.35 3.90 1rg3A1 LEU 11 HB2 0.00 0.12 0.41 -0.04 1.64 2.14 1rg3A1 LEU 11 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 1rg3A1 LEU 11 HG 0.00 -0.01 0.12 -0.04 1.64 1.71 1rg3A1 LEU 11 HD13 0.00 -0.02 0.03 -0.04 0.93 0.91 1rg3A1 LEU 11 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1rg3A1 VAL 12 H 0.00 0.30 -0.92 -0.55 8.24 7.07 1rg3A1 VAL 12 HA 0.00 0.03 0.46 -0.75 4.13 3.86 1rg3A1 VAL 12 HB 0.00 0.19 0.22 -0.04 2.12 2.49 1rg3A1 VAL 12 HG13 0.00 -0.03 -0.01 -0.04 0.97 0.89 1rg3A1 VAL 12 HG23 0.00 -0.03 0.04 -0.04 0.95 0.92 1rg3A1 LEU 13 H 0.00 0.19 0.23 -0.55 8.37 8.25 1rg3A1 LEU 13 HA 0.00 -0.00 0.64 -0.75 4.35 4.23 1rg3A1 LEU 13 HB2 0.00 -0.04 0.07 -0.04 1.64 1.63 1rg3A1 LEU 13 HB3 0.00 -0.03 0.15 -0.04 1.64 1.72 1rg3A1 LEU 13 HG 0.00 0.16 0.19 -0.04 1.64 1.95 1rg3A1 LEU 13 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1rg3A1 LEU 13 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.81 1rg3A1 ARG 14 H 0.00 0.41 -0.83 -0.55 8.46 7.49 1rg3A1 ARG 14 HA 0.00 0.00 0.29 -0.75 4.34 3.88 1rg3A1 ARG 14 HB2 0.00 -0.14 -0.11 -0.04 1.90 1.61 1rg3A1 ARG 14 HB3 0.00 0.33 0.16 -0.04 1.80 2.25 1rg3A1 ARG 14 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 1rg3A1 ARG 14 HG3 0.00 -0.06 -0.01 -0.04 1.67 1.56 1rg3A1 ARG 14 HD2 0.00 0.12 -0.45 -0.04 3.22 2.85 1rg3A1 ARG 14 HD3 0.00 -0.04 -0.13 -0.04 3.22 3.00 1rg3A1 CYS 15 H 0.00 0.36 -0.26 -0.55 8.50 8.05 1rg3A1 CYS 15 HA 0.00 0.08 0.58 -0.75 4.58 4.49 1rg3A1 CYS 15 HB2 0.00 0.12 0.16 -0.04 2.97 3.20 1rg3A1 CYS 15 HB3 0.00 -0.04 -0.02 -0.04 2.97 2.87 1rg3A1 SER 16 H 0.00 -0.09 -0.51 -0.55 8.46 7.31 1rg3A1 SER 16 HA 0.00 0.01 0.14 -0.75 4.49 3.88 1rg3A1 SER 16 HB2 0.00 -0.12 0.15 -0.04 3.95 3.94 1rg3A1 SER 16 HB3 0.00 0.49 0.11 -0.04 3.93 4.49