============================================================================= 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 ============================================================================= 1rg3A9 GLY 1 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 1rg3A9 GLY 1 HA3 0.00 -0.02 0.20 -0.51 4.01 3.68 1rg3A9 ARG 2 H 0.00 0.20 0.01 -0.55 8.46 8.13 1rg3A9 ARG 2 HA 0.00 0.16 0.86 -0.75 4.34 4.60 1rg3A9 ARG 2 HB2 0.00 0.03 0.14 -0.04 1.90 2.04 1rg3A9 ARG 2 HB3 0.00 0.02 0.17 -0.04 1.80 1.95 1rg3A9 ARG 2 HG2 0.00 -0.09 -0.24 -0.04 1.67 1.30 1rg3A9 ARG 2 HG3 0.00 0.03 -0.00 -0.04 1.67 1.66 1rg3A9 ARG 2 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1rg3A9 ARG 2 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1rg3A9 MET 3 H 0.00 0.23 -0.48 -0.55 8.47 7.67 1rg3A9 MET 3 HA 0.00 0.07 0.42 -0.75 4.52 4.26 1rg3A9 MET 3 HB2 0.00 0.02 0.18 -0.04 2.15 2.30 1rg3A9 MET 3 HB3 0.00 0.17 -0.01 -0.04 2.03 2.15 1rg3A9 MET 3 HG2 0.00 -0.14 -0.20 -0.04 2.63 2.24 1rg3A9 MET 3 HG3 0.00 0.04 0.03 -0.04 2.56 2.59 1rg3A9 MET 3 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1rg3A9 LEU 4 H 0.00 -0.12 0.04 -0.55 8.37 7.75 1rg3A9 LEU 4 HA 0.00 0.09 0.41 -0.75 4.35 4.10 1rg3A9 LEU 4 HB2 0.00 0.08 -0.46 -0.04 1.64 1.22 1rg3A9 LEU 4 HB3 0.00 0.04 -0.05 -0.04 1.64 1.59 1rg3A9 LEU 4 HG 0.00 -0.06 0.15 -0.04 1.64 1.69 1rg3A9 LEU 4 HD13 0.00 0.03 0.09 -0.04 0.93 1.01 1rg3A9 LEU 4 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1rg3A9 PRO 5 HA 0.00 0.17 0.55 -0.51 4.44 4.65 1rg3A9 PRO 5 HB2 0.00 0.08 0.06 -0.04 2.28 2.38 1rg3A9 PRO 5 HB3 0.00 0.05 0.14 -0.04 2.02 2.18 1rg3A9 PRO 5 HG2 0.00 0.28 0.15 -0.04 2.03 2.42 1rg3A9 PRO 5 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1rg3A9 PRO 5 HD2 0.00 0.11 0.17 -0.04 3.68 3.92 1rg3A9 PRO 5 HD3 0.00 0.19 0.02 -0.04 3.65 3.82 1rg3A9 GLN 6 H 0.00 -0.08 -0.11 -0.55 8.47 7.73 1rg3A9 GLN 6 HA 0.00 0.22 0.86 -0.75 4.36 4.68 1rg3A9 GLN 6 HB2 0.00 0.10 0.00 -0.04 2.15 2.21 1rg3A9 GLN 6 HB3 0.00 0.01 -0.07 -0.04 2.02 1.92 1rg3A9 GLN 6 HG2 0.00 -0.11 0.03 -0.04 2.40 2.27 1rg3A9 GLN 6 HG3 0.00 0.05 0.02 -0.04 2.39 2.43 1rg3A9 GLN 6 HE21 0.00 -0.07 -0.19 -0.04 6.97 6.67 1rg3A9 GLN 6 HE22 0.00 0.07 -0.07 -0.04 7.69 7.65 1rg3A9 LEU 7 H 0.00 -0.09 -0.30 -0.55 8.37 7.43 1rg3A9 LEU 7 HA 0.00 0.12 0.27 -0.75 4.35 3.99 1rg3A9 LEU 7 HB2 0.00 -0.11 -0.05 -0.04 1.64 1.44 1rg3A9 LEU 7 HB3 0.00 0.16 -0.05 -0.04 1.64 1.71 1rg3A9 LEU 7 HG 0.00 0.01 0.04 -0.04 1.64 1.65 1rg3A9 LEU 7 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1rg3A9 LEU 7 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1rg3A9 VAL 8 H 0.00 0.05 -0.77 -0.55 8.24 6.97 1rg3A9 VAL 8 HA 0.00 0.19 0.60 -0.75 4.13 4.17 1rg3A9 VAL 8 HB 0.00 -0.06 0.09 -0.04 2.12 2.11 1rg3A9 VAL 8 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1rg3A9 VAL 8 HG23 0.00 0.04 -0.03 -0.04 0.95 0.92 1rg3A9 CYS 9 H 0.00 0.18 -0.01 -0.55 8.50 8.12 1rg3A9 CYS 9 HA 0.00 0.07 0.36 -0.75 4.58 4.26 1rg3A9 CYS 9 HB2 0.00 0.04 0.17 -0.04 2.97 3.13 1rg3A9 CYS 9 HB3 0.00 0.03 0.12 -0.04 2.97 3.08 1rg3A9 ARG 10 H 0.00 0.57 -0.36 -0.55 8.46 8.12 1rg3A9 ARG 10 HA 0.00 0.06 0.41 -0.75 4.34 4.06 1rg3A9 ARG 10 HB2 0.00 -0.02 -0.02 -0.04 1.90 1.82 1rg3A9 ARG 10 HB3 0.00 0.02 -0.05 -0.04 1.80 1.73 1rg3A9 ARG 10 HG2 0.00 -0.15 -0.33 -0.04 1.67 1.14 1rg3A9 ARG 10 HG3 0.00 0.03 -0.16 -0.04 1.67 1.50 1rg3A9 ARG 10 HD2 0.00 0.04 -0.29 -0.04 3.22 2.92 1rg3A9 ARG 10 HD3 0.00 0.06 -0.32 -0.04 3.22 2.92 1rg3A9 LEU 11 H 0.00 0.21 -0.56 -0.55 8.37 7.47 1rg3A9 LEU 11 HA 0.00 -0.02 0.33 -0.75 4.35 3.90 1rg3A9 LEU 11 HB2 0.00 0.12 0.39 -0.04 1.64 2.11 1rg3A9 LEU 11 HB3 0.00 -0.01 0.09 -0.04 1.64 1.69 1rg3A9 LEU 11 HG 0.00 -0.05 0.05 -0.04 1.64 1.60 1rg3A9 LEU 11 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1rg3A9 LEU 11 HD23 0.00 -0.01 0.08 -0.04 0.89 0.93 1rg3A9 VAL 12 H 0.00 0.35 -0.79 -0.55 8.24 7.24 1rg3A9 VAL 12 HA 0.00 0.00 0.42 -0.75 4.13 3.80 1rg3A9 VAL 12 HB 0.00 0.20 0.20 -0.04 2.12 2.47 1rg3A9 VAL 12 HG13 0.00 -0.03 0.01 -0.04 0.97 0.91 1rg3A9 VAL 12 HG23 0.00 -0.02 0.06 -0.04 0.95 0.95 1rg3A9 LEU 13 H 0.00 0.24 0.14 -0.55 8.37 8.21 1rg3A9 LEU 13 HA 0.00 -0.07 0.76 -0.75 4.35 4.29 1rg3A9 LEU 13 HB2 0.00 -0.05 0.03 -0.04 1.64 1.58 1rg3A9 LEU 13 HB3 0.00 0.31 0.13 -0.04 1.64 2.04 1rg3A9 LEU 13 HG 0.00 0.12 0.16 -0.04 1.64 1.87 1rg3A9 LEU 13 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.83 1rg3A9 LEU 13 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.78 1rg3A9 ARG 14 H 0.00 0.41 -0.63 -0.55 8.46 7.69 1rg3A9 ARG 14 HA 0.00 -0.02 0.20 -0.75 4.34 3.76 1rg3A9 ARG 14 HB2 0.00 0.24 0.25 -0.04 1.90 2.34 1rg3A9 ARG 14 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 1rg3A9 ARG 14 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.54 1rg3A9 ARG 14 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 1rg3A9 ARG 14 HD2 0.00 -0.04 0.00 -0.04 3.22 3.14 1rg3A9 ARG 14 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1rg3A9 CYS 15 H 0.00 0.32 -0.40 -0.55 8.50 7.86 1rg3A9 CYS 15 HA 0.00 0.06 0.52 -0.75 4.58 4.41 1rg3A9 CYS 15 HB2 0.00 0.08 0.13 -0.04 2.97 3.14 1rg3A9 CYS 15 HB3 0.00 0.04 -0.02 -0.04 2.97 2.95 1rg3A9 SER 16 H 0.00 0.15 -0.05 -0.55 8.46 8.01 1rg3A9 SER 16 HA 0.00 0.13 0.49 -0.75 4.49 4.35 1rg3A9 SER 16 HB2 0.00 0.17 0.07 -0.04 3.95 4.14 1rg3A9 SER 16 HB3 0.00 -0.05 0.09 -0.04 3.93 3.92