============================================================================= 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 ============================================================================= 1v5aA12 ARG 1 HA 0.00 -0.03 0.19 -0.75 4.34 3.74 1v5aA12 ARG 1 HB2 0.00 -0.12 0.13 -0.04 1.90 1.87 1v5aA12 ARG 1 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 1v5aA12 ARG 1 HG2 0.00 -0.00 0.04 -0.04 1.67 1.66 1v5aA12 ARG 1 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1v5aA12 ARG 1 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1v5aA12 ARG 1 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 1v5aA12 CYS 2 H 0.00 0.15 0.02 -0.55 8.50 8.12 1v5aA12 CYS 2 HA 0.00 0.20 0.29 -0.75 4.58 4.32 1v5aA12 CYS 2 HB2 0.00 -0.15 0.02 -0.04 2.97 2.79 1v5aA12 CYS 2 HB3 0.00 0.32 0.14 -0.04 2.97 3.39 1v5aA12 LEU 3 H 0.00 0.40 -0.03 -0.55 8.37 8.20 1v5aA12 LEU 3 HA 0.00 0.10 0.42 -0.75 4.35 4.12 1v5aA12 LEU 3 HB2 0.00 -0.23 0.09 -0.04 1.64 1.46 1v5aA12 LEU 3 HB3 0.00 0.22 0.01 -0.04 1.64 1.83 1v5aA12 LEU 3 HG 0.00 0.04 -0.02 -0.04 1.64 1.63 1v5aA12 LEU 3 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1v5aA12 LEU 3 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1v5aA12 PRO 4 HA 0.00 -0.03 0.44 -0.51 4.44 4.34 1v5aA12 PRO 4 HB2 0.00 0.11 0.04 -0.04 2.28 2.39 1v5aA12 PRO 4 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1v5aA12 PRO 4 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1v5aA12 PRO 4 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 1v5aA12 PRO 4 HD2 0.00 0.02 0.22 -0.04 3.68 3.88 1v5aA12 PRO 4 HD3 0.00 0.28 0.30 -0.04 3.65 4.19 1v5aA12 SER 5 H 0.00 0.03 0.15 -0.55 8.46 8.09 1v5aA12 SER 5 HA 0.00 0.12 0.40 -0.75 4.49 4.25 1v5aA12 SER 5 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1v5aA12 SER 5 HB3 0.00 -0.01 0.12 -0.04 3.93 3.99 1v5aA12 GLY 6 H 0.00 0.39 0.27 -0.55 8.43 8.54 1v5aA12 GLY 6 HA2 0.00 -0.06 0.32 -0.51 4.01 3.76 1v5aA12 GLY 6 HA3 0.00 0.14 0.70 -0.51 4.01 4.34 1v5aA12 LYS 7 H 0.00 0.07 0.06 -0.55 8.42 7.99 1v5aA12 LYS 7 HA 0.00 0.05 0.67 -0.75 4.32 4.29 1v5aA12 LYS 7 HB2 0.00 0.28 -0.13 -0.04 1.87 1.97 1v5aA12 LYS 7 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.71 1v5aA12 LYS 7 HG2 0.00 0.06 0.21 -0.04 1.46 1.68 1v5aA12 LYS 7 HG3 0.00 0.08 -0.28 -0.04 1.46 1.22 1v5aA12 LYS 7 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1v5aA12 LYS 7 HD3 0.00 -0.08 0.04 -0.04 1.68 1.60 1v5aA12 LYS 7 HE2 0.00 0.04 0.04 -0.04 2.99 3.02 1v5aA12 LYS 7 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1v5aA12 ALA 8 H 0.00 0.12 0.14 -0.55 8.40 8.11 1v5aA12 ALA 8 HA 0.00 0.19 0.45 -0.75 4.34 4.22 1v5aA12 ALA 8 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1v5aA12 CYS 9 H 0.00 0.34 0.12 -0.55 8.50 8.41 1v5aA12 CYS 9 HA 0.00 0.21 0.67 -0.75 4.58 4.70 1v5aA12 CYS 9 HB2 0.00 -0.13 0.15 -0.04 2.97 2.95 1v5aA12 CYS 9 HB3 0.00 0.16 -0.11 -0.04 2.97 2.97 1v5aA12 ALA 10 H 0.00 0.24 -0.08 -0.55 8.40 8.01 1v5aA12 ALA 10 HA 0.00 0.12 0.63 -0.75 4.34 4.34 1v5aA12 ALA 10 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1v5aA12 GLY 11 H 0.00 0.52 -0.37 -0.55 8.43 8.03 1v5aA12 GLY 11 HA2 0.00 0.09 0.49 -0.51 4.01 4.07 1v5aA12 GLY 11 HA3 0.00 0.06 0.13 -0.51 4.01 3.70 1v5aA12 VAL 12 H 0.00 0.05 -0.23 -0.55 8.24 7.51 1v5aA12 VAL 12 HA 0.00 0.10 0.33 -0.75 4.13 3.80 1v5aA12 VAL 12 HB 0.00 -0.01 -0.04 -0.04 2.12 2.03 1v5aA12 VAL 12 HG13 0.00 0.02 0.05 -0.04 0.97 1.00 1v5aA12 VAL 12 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 1v5aA12 THR 13 H 0.00 -0.06 -0.79 -0.55 8.28 6.87 1v5aA12 THR 13 HA 0.00 0.20 0.79 -0.75 4.39 4.63 1v5aA12 THR 13 HB 0.00 -0.03 -0.15 -0.04 4.32 4.10 1v5aA12 THR 13 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 1v5aA12 GLN 14 H 0.00 -0.17 -0.10 -0.55 8.47 7.65 1v5aA12 GLN 14 HA 0.00 0.13 0.71 -0.75 4.36 4.45 1v5aA12 GLN 14 HB2 0.00 0.01 0.03 -0.04 2.15 2.15 1v5aA12 GLN 14 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 1v5aA12 GLN 14 HG2 0.00 -0.26 -0.05 -0.04 2.40 2.04 1v5aA12 GLN 14 HG3 0.00 0.04 -0.07 -0.04 2.39 2.31 1v5aA12 GLN 14 HE21 0.00 -0.07 -0.27 -0.04 6.97 6.59 1v5aA12 GLN 14 HE22 0.00 -0.25 -0.23 -0.04 7.69 7.17 1v5aA12 LYS 15 H 0.00 0.08 0.11 -0.55 8.42 8.05 1v5aA12 LYS 15 HA 0.00 0.15 0.51 -0.75 4.32 4.23 1v5aA12 LYS 15 HB2 0.00 -0.03 0.07 -0.04 1.87 1.88 1v5aA12 LYS 15 HB3 0.00 0.03 0.04 -0.04 1.79 1.81 1v5aA12 LYS 15 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 1v5aA12 LYS 15 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1v5aA12 LYS 15 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 1v5aA12 LYS 15 HD3 0.00 0.05 -0.08 -0.04 1.68 1.61 1v5aA12 LYS 15 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1v5aA12 LYS 15 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1v5aA12 ILE 16 H 0.00 -0.03 -0.09 -0.55 8.25 7.58 1v5aA12 ILE 16 HA 0.00 0.26 0.75 -0.75 4.18 4.43 1v5aA12 ILE 16 HB 0.00 -0.14 0.09 -0.04 1.89 1.80 1v5aA12 ILE 16 HG12 0.00 -0.15 -0.23 -0.04 1.49 1.07 1v5aA12 ILE 16 HG13 0.00 0.03 -0.08 -0.04 1.21 1.12 1v5aA12 ILE 16 HG23 0.00 0.05 -0.40 -0.04 0.93 0.54 1v5aA12 ILE 16 HD13 0.00 0.05 -0.04 -0.04 0.88 0.85 1v5aA12 PRO 17 HA 0.00 -0.08 0.27 -0.51 4.44 4.12 1v5aA12 PRO 17 HB2 0.00 0.03 0.02 -0.04 2.28 2.28 1v5aA12 PRO 17 HB3 0.00 0.02 0.01 -0.04 2.02 2.00 1v5aA12 PRO 17 HG2 0.00 0.09 -0.10 -0.04 2.03 1.99 1v5aA12 PRO 17 HG3 0.00 0.05 0.01 -0.04 2.03 2.04 1v5aA12 PRO 17 HD2 0.00 0.12 0.23 -0.04 3.68 3.99 1v5aA12 PRO 17 HD3 0.00 0.41 -0.04 -0.04 3.65 3.98 1v5aA12 CYS 18 H 0.00 0.03 0.05 -0.55 8.50 8.03 1v5aA12 CYS 18 HA 0.00 0.08 0.44 -0.75 4.58 4.34 1v5aA12 CYS 18 HB2 0.00 0.02 -0.01 -0.04 2.97 2.93 1v5aA12 CYS 18 HB3 0.00 -0.10 -0.03 -0.04 2.97 2.81 1v5aA12 CYS 19 H 0.00 0.29 -0.02 -0.55 8.50 8.22 1v5aA12 CYS 19 HA 0.00 0.09 0.24 -0.75 4.58 4.16 1v5aA12 CYS 19 HB2 0.00 0.08 -0.25 -0.04 2.97 2.76 1v5aA12 CYS 19 HB3 0.00 -0.08 -0.11 -0.04 2.97 2.74 1v5aA12 GLY 20 H 0.00 -0.08 -0.79 -0.55 8.43 7.01 1v5aA12 GLY 20 HA2 0.00 0.15 0.68 -0.51 4.01 4.33 1v5aA12 GLY 20 HA3 0.00 -0.05 0.27 -0.51 4.01 3.72 1v5aA12 SER 21 H 0.00 0.39 0.06 -0.55 8.46 8.36 1v5aA12 SER 21 HA 0.00 0.22 0.83 -0.75 4.49 4.79 1v5aA12 SER 21 HB2 0.00 -0.02 -0.15 -0.04 3.95 3.75 1v5aA12 SER 21 HB3 0.00 -0.05 -0.07 -0.04 3.93 3.76 1v5aA12 CYS 22 H 0.00 0.18 0.12 -0.55 8.50 8.26 1v5aA12 CYS 22 HA 0.00 0.04 0.44 -0.75 4.58 4.30 1v5aA12 CYS 22 HB2 0.00 -0.10 0.15 -0.04 2.97 2.98 1v5aA12 CYS 22 HB3 0.00 0.01 0.21 -0.04 2.97 3.15 1v5aA12 VAL 23 H 0.00 0.62 0.26 -0.55 8.24 8.57 1v5aA12 VAL 23 HA 0.00 0.15 0.80 -0.75 4.13 4.32 1v5aA12 VAL 23 HB 0.00 0.02 0.01 -0.04 2.12 2.11 1v5aA12 VAL 23 HG13 0.00 -0.05 0.07 -0.04 0.97 0.95 1v5aA12 VAL 23 HG23 0.00 0.13 -0.49 -0.04 0.95 0.55 1v5aA12 ARG 24 H 0.00 0.20 0.14 -0.55 8.46 8.25 1v5aA12 ARG 24 HA 0.00 0.05 0.33 -0.75 4.34 3.97 1v5aA12 ARG 24 HB2 0.00 0.03 0.17 -0.04 1.90 2.06 1v5aA12 ARG 24 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.74 1v5aA12 ARG 24 HG2 0.00 0.20 -0.47 -0.04 1.67 1.35 1v5aA12 ARG 24 HG3 0.00 -0.06 0.06 -0.04 1.67 1.63 1v5aA12 ARG 24 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.10 1v5aA12 ARG 24 HD3 0.00 0.00 -0.05 -0.04 3.22 3.13 1v5aA12 GLY 25 H 0.00 -0.02 -0.88 -0.55 8.43 6.98 1v5aA12 GLY 25 HA2 0.00 -0.05 0.24 -0.51 4.01 3.69 1v5aA12 GLY 25 HA3 0.00 0.14 0.54 -0.51 4.01 4.17 1v5aA12 LYS 26 H 0.00 0.44 -0.45 -0.55 8.42 7.86 1v5aA12 LYS 26 HA 0.00 0.10 0.79 -0.75 4.32 4.46 1v5aA12 LYS 26 HB2 0.00 0.05 -0.12 -0.04 1.87 1.76 1v5aA12 LYS 26 HB3 0.00 -0.01 -0.16 -0.04 1.79 1.58 1v5aA12 LYS 26 HG2 0.00 0.00 -0.40 -0.04 1.46 1.02 1v5aA12 LYS 26 HG3 0.00 0.02 -0.22 -0.04 1.46 1.22 1v5aA12 LYS 26 HD2 0.00 0.02 -0.21 -0.04 1.69 1.46 1v5aA12 LYS 26 HD3 0.00 -0.22 -0.09 -0.04 1.68 1.33 1v5aA12 LYS 26 HE2 0.00 0.11 -0.19 -0.04 2.99 2.87 1v5aA12 LYS 26 HE3 0.00 0.01 -0.13 -0.04 2.99 2.83 1v5aA12 CYS 27 H 0.00 0.62 0.03 -0.55 8.50 8.60 1v5aA12 CYS 27 HA 0.00 0.04 0.33 -0.75 4.58 4.20 1v5aA12 CYS 27 HB2 0.00 0.06 -0.03 -0.04 2.97 2.95 1v5aA12 CYS 27 HB3 0.00 -0.04 0.08 -0.04 2.97 2.97 1v5aA12 SER 28 H 0.00 0.54 0.39 -0.55 8.46 8.84 1v5aA12 SER 28 HA 0.00 0.12 0.48 -0.75 4.49 4.33 1v5aA12 SER 28 HB2 0.00 0.10 0.19 -0.04 3.95 4.20 1v5aA12 SER 28 HB3 0.00 -0.00 0.09 -0.04 3.93 3.98