============================================================================= 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 ============================================================================= 1v5aA9 ARG 1 HA 0.00 -0.06 0.14 -0.75 4.34 3.67 1v5aA9 ARG 1 HB2 0.00 -0.01 -0.01 -0.04 1.90 1.84 1v5aA9 ARG 1 HB3 0.00 -0.08 0.07 -0.04 1.80 1.75 1v5aA9 ARG 1 HG2 0.00 -0.01 0.06 -0.04 1.67 1.68 1v5aA9 ARG 1 HG3 0.00 0.00 0.04 -0.04 1.67 1.67 1v5aA9 ARG 1 HD2 0.00 -0.00 0.01 -0.04 3.22 3.18 1v5aA9 ARG 1 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1v5aA9 CYS 2 H 0.00 0.15 0.12 -0.55 8.50 8.21 1v5aA9 CYS 2 HA 0.00 0.50 0.52 -0.75 4.58 4.85 1v5aA9 CYS 2 HB2 0.00 -0.06 -0.14 -0.04 2.97 2.72 1v5aA9 CYS 2 HB3 0.00 0.15 -0.45 -0.04 2.97 2.63 1v5aA9 LEU 3 H 0.00 0.42 0.31 -0.55 8.37 8.55 1v5aA9 LEU 3 HA 0.00 0.27 0.97 -0.75 4.35 4.84 1v5aA9 LEU 3 HB2 0.00 0.01 0.12 -0.04 1.64 1.73 1v5aA9 LEU 3 HB3 0.00 -0.12 0.06 -0.04 1.64 1.55 1v5aA9 LEU 3 HG 0.00 0.07 -0.37 -0.04 1.64 1.30 1v5aA9 LEU 3 HD13 0.00 0.03 -0.12 -0.04 0.93 0.80 1v5aA9 LEU 3 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 1v5aA9 PRO 4 HA 0.00 0.11 0.66 -0.51 4.44 4.70 1v5aA9 PRO 4 HB2 0.00 0.07 0.13 -0.04 2.28 2.44 1v5aA9 PRO 4 HB3 0.00 0.02 0.01 -0.04 2.02 2.00 1v5aA9 PRO 4 HG2 0.00 0.06 -0.02 -0.04 2.03 2.03 1v5aA9 PRO 4 HG3 0.00 0.07 -0.02 -0.04 2.03 2.04 1v5aA9 PRO 4 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 1v5aA9 PRO 4 HD3 0.00 0.48 0.07 -0.04 3.65 4.16 1v5aA9 SER 5 H 0.00 -0.00 -0.36 -0.55 8.46 7.55 1v5aA9 SER 5 HA 0.00 0.19 0.63 -0.75 4.49 4.56 1v5aA9 SER 5 HB2 0.00 -0.00 0.07 -0.04 3.95 3.98 1v5aA9 SER 5 HB3 0.00 -0.07 0.01 -0.04 3.93 3.82 1v5aA9 GLY 6 H 0.00 0.30 -0.27 -0.55 8.43 7.91 1v5aA9 GLY 6 HA2 0.00 -0.01 -0.06 -0.51 4.01 3.43 1v5aA9 GLY 6 HA3 0.00 0.07 0.31 -0.51 4.01 3.89 1v5aA9 LYS 7 H 0.00 -0.05 -0.39 -0.55 8.42 7.42 1v5aA9 LYS 7 HA 0.00 0.10 0.31 -0.75 4.32 3.98 1v5aA9 LYS 7 HB2 0.00 -0.08 -0.00 -0.04 1.87 1.75 1v5aA9 LYS 7 HB3 0.00 0.08 -0.13 -0.04 1.79 1.70 1v5aA9 LYS 7 HG2 0.00 0.09 -0.06 -0.04 1.46 1.46 1v5aA9 LYS 7 HG3 0.00 -0.08 -0.03 -0.04 1.46 1.31 1v5aA9 LYS 7 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1v5aA9 LYS 7 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1v5aA9 LYS 7 HE2 0.00 0.03 -0.01 -0.04 2.99 2.96 1v5aA9 LYS 7 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1v5aA9 ALA 8 H 0.00 0.10 0.14 -0.55 8.40 8.10 1v5aA9 ALA 8 HA 0.00 0.47 0.47 -0.75 4.34 4.52 1v5aA9 ALA 8 HB3 0.00 -0.01 0.17 -0.04 1.41 1.54 1v5aA9 CYS 9 H 0.00 0.17 -0.19 -0.55 8.50 7.93 1v5aA9 CYS 9 HA 0.00 0.12 0.42 -0.75 4.58 4.37 1v5aA9 CYS 9 HB2 0.00 -0.04 -0.03 -0.04 2.97 2.86 1v5aA9 CYS 9 HB3 0.00 0.07 -0.10 -0.04 2.97 2.90 1v5aA9 ALA 10 H 0.00 0.40 -0.07 -0.55 8.40 8.18 1v5aA9 ALA 10 HA 0.00 0.15 0.81 -0.75 4.34 4.54 1v5aA9 ALA 10 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1v5aA9 GLY 11 H 0.00 0.17 -0.38 -0.55 8.43 7.68 1v5aA9 GLY 11 HA2 0.00 0.06 0.32 -0.51 4.01 3.88 1v5aA9 GLY 11 HA3 0.00 0.13 0.33 -0.51 4.01 3.96 1v5aA9 VAL 12 H 0.00 0.18 0.06 -0.55 8.24 7.93 1v5aA9 VAL 12 HA 0.00 0.05 0.34 -0.75 4.13 3.77 1v5aA9 VAL 12 HB 0.00 -0.03 0.08 -0.04 2.12 2.14 1v5aA9 VAL 12 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 1v5aA9 VAL 12 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 1v5aA9 THR 13 H 0.00 -0.07 -0.78 -0.55 8.28 6.88 1v5aA9 THR 13 HA 0.00 0.15 0.52 -0.75 4.39 4.30 1v5aA9 THR 13 HB 0.00 -0.04 0.00 -0.04 4.32 4.24 1v5aA9 THR 13 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1v5aA9 GLN 14 H 0.00 0.29 -0.69 -0.55 8.47 7.52 1v5aA9 GLN 14 HA 0.00 0.03 0.60 -0.75 4.36 4.23 1v5aA9 GLN 14 HB2 0.00 -0.09 -0.03 -0.04 2.15 1.98 1v5aA9 GLN 14 HB3 0.00 0.07 -0.00 -0.04 2.02 2.05 1v5aA9 GLN 14 HG2 0.00 0.05 -0.09 -0.04 2.40 2.32 1v5aA9 GLN 14 HG3 0.00 0.10 -0.66 -0.04 2.39 1.78 1v5aA9 GLN 14 HE21 0.00 0.20 0.03 -0.04 6.97 7.16 1v5aA9 GLN 14 HE22 0.00 -0.15 -0.12 -0.04 7.69 7.38 1v5aA9 LYS 15 H 0.00 0.10 0.11 -0.55 8.42 8.08 1v5aA9 LYS 15 HA 0.00 0.09 0.37 -0.75 4.32 4.03 1v5aA9 LYS 15 HB2 0.00 0.03 0.07 -0.04 1.87 1.93 1v5aA9 LYS 15 HB3 0.00 -0.01 0.11 -0.04 1.79 1.84 1v5aA9 LYS 15 HG2 0.00 -0.19 0.07 -0.04 1.46 1.30 1v5aA9 LYS 15 HG3 0.00 0.06 -0.18 -0.04 1.46 1.30 1v5aA9 LYS 15 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 1v5aA9 LYS 15 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1v5aA9 LYS 15 HE2 0.00 0.04 -0.04 -0.04 2.99 2.94 1v5aA9 LYS 15 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1v5aA9 ILE 16 H 0.00 -0.07 -0.38 -0.55 8.25 7.26 1v5aA9 ILE 16 HA 0.00 0.37 0.75 -0.75 4.18 4.54 1v5aA9 ILE 16 HB 0.00 -0.11 0.05 -0.04 1.89 1.79 1v5aA9 ILE 16 HG12 0.00 -0.13 -0.18 -0.04 1.49 1.14 1v5aA9 ILE 16 HG13 0.00 -0.04 -0.10 -0.04 1.21 1.03 1v5aA9 ILE 16 HG23 0.00 0.03 -0.29 -0.04 0.93 0.62 1v5aA9 ILE 16 HD13 0.00 0.09 -0.26 -0.04 0.88 0.67 1v5aA9 PRO 17 HA 0.00 0.02 0.34 -0.51 4.44 4.30 1v5aA9 PRO 17 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 1v5aA9 PRO 17 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1v5aA9 PRO 17 HG2 0.00 0.09 0.03 -0.04 2.03 2.11 1v5aA9 PRO 17 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 1v5aA9 PRO 17 HD2 0.00 0.34 0.21 -0.04 3.68 4.19 1v5aA9 PRO 17 HD3 0.00 0.31 -0.06 -0.04 3.65 3.85 1v5aA9 CYS 18 H 0.00 0.10 0.06 -0.55 8.50 8.12 1v5aA9 CYS 18 HA 0.00 0.00 0.53 -0.75 4.58 4.35 1v5aA9 CYS 18 HB2 0.00 -0.02 -0.04 -0.04 2.97 2.87 1v5aA9 CYS 18 HB3 0.00 0.11 -0.32 -0.04 2.97 2.72 1v5aA9 CYS 19 H 0.00 0.05 -0.12 -0.55 8.50 7.88 1v5aA9 CYS 19 HA 0.00 0.13 0.25 -0.75 4.58 4.20 1v5aA9 CYS 19 HB2 0.00 -0.14 -0.44 -0.04 2.97 2.35 1v5aA9 CYS 19 HB3 0.00 0.02 -0.20 -0.04 2.97 2.75 1v5aA9 GLY 20 H 0.00 -0.03 -0.65 -0.55 8.43 7.21 1v5aA9 GLY 20 HA2 0.00 0.21 0.75 -0.51 4.01 4.47 1v5aA9 GLY 20 HA3 0.00 -0.07 0.27 -0.51 4.01 3.70 1v5aA9 SER 21 H 0.00 0.14 0.09 -0.55 8.46 8.15 1v5aA9 SER 21 HA 0.00 0.25 0.80 -0.75 4.49 4.79 1v5aA9 SER 21 HB2 0.00 0.12 -0.24 -0.04 3.95 3.79 1v5aA9 SER 21 HB3 0.00 -0.06 -0.03 -0.04 3.93 3.80 1v5aA9 CYS 22 H 0.00 0.20 0.11 -0.55 8.50 8.26 1v5aA9 CYS 22 HA 0.00 0.14 0.56 -0.75 4.58 4.53 1v5aA9 CYS 22 HB2 0.00 -0.01 0.11 -0.04 2.97 3.03 1v5aA9 CYS 22 HB3 0.00 0.00 0.27 -0.04 2.97 3.20 1v5aA9 VAL 23 H 0.00 0.63 0.38 -0.55 8.24 8.70 1v5aA9 VAL 23 HA 0.00 0.14 1.00 -0.75 4.13 4.52 1v5aA9 VAL 23 HB 0.00 0.03 -0.02 -0.04 2.12 2.09 1v5aA9 VAL 23 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1v5aA9 VAL 23 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1v5aA9 ARG 24 H 0.00 0.20 0.17 -0.55 8.46 8.27 1v5aA9 ARG 24 HA 0.00 0.05 0.33 -0.75 4.34 3.96 1v5aA9 ARG 24 HB2 0.00 0.13 -0.53 -0.04 1.90 1.45 1v5aA9 ARG 24 HB3 0.00 0.04 0.25 -0.04 1.80 2.05 1v5aA9 ARG 24 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 1v5aA9 ARG 24 HG3 0.00 0.02 -0.03 -0.04 1.67 1.62 1v5aA9 ARG 24 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1v5aA9 ARG 24 HD3 0.00 0.03 0.07 -0.04 3.22 3.28 1v5aA9 GLY 25 H 0.00 0.05 -0.27 -0.55 8.43 7.66 1v5aA9 GLY 25 HA2 0.00 0.05 0.15 -0.51 4.01 3.70 1v5aA9 GLY 25 HA3 0.00 0.08 0.31 -0.51 4.01 3.89 1v5aA9 LYS 26 H 0.00 0.18 -0.80 -0.55 8.42 7.24 1v5aA9 LYS 26 HA 0.00 0.24 0.67 -0.75 4.32 4.48 1v5aA9 LYS 26 HB2 0.00 0.10 -0.20 -0.04 1.87 1.73 1v5aA9 LYS 26 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 1v5aA9 LYS 26 HG2 0.00 0.02 0.05 -0.04 1.46 1.48 1v5aA9 LYS 26 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1v5aA9 LYS 26 HD2 0.00 -0.12 -0.12 -0.04 1.69 1.41 1v5aA9 LYS 26 HD3 0.00 0.03 -0.04 -0.04 1.68 1.64 1v5aA9 LYS 26 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1v5aA9 LYS 26 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1v5aA9 CYS 27 H 0.00 0.41 -0.56 -0.55 8.50 7.81 1v5aA9 CYS 27 HA 0.00 0.04 0.45 -0.75 4.58 4.32 1v5aA9 CYS 27 HB2 0.00 0.37 0.06 -0.04 2.97 3.36 1v5aA9 CYS 27 HB3 0.00 -0.32 0.26 -0.04 2.97 2.87 1v5aA9 SER 28 H 0.00 0.51 0.38 -0.55 8.46 8.80 1v5aA9 SER 28 HA 0.00 0.04 0.27 -0.75 4.49 4.05 1v5aA9 SER 28 HB2 0.00 -0.04 0.12 -0.04 3.95 3.99 1v5aA9 SER 28 HB3 0.00 -0.15 -0.56 -0.04 3.93 3.18