============================================================================= 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 ============================================================================= 1v5aA11 ARG 1 HA 0.00 -0.04 0.11 -0.75 4.34 3.66 1v5aA11 ARG 1 HB2 0.00 -0.04 0.06 -0.04 1.90 1.88 1v5aA11 ARG 1 HB3 0.00 -0.01 0.05 -0.04 1.80 1.80 1v5aA11 ARG 1 HG2 0.00 -0.02 0.08 -0.04 1.67 1.70 1v5aA11 ARG 1 HG3 0.00 0.06 0.16 -0.04 1.67 1.85 1v5aA11 ARG 1 HD2 0.00 0.02 0.04 -0.04 3.22 3.23 1v5aA11 ARG 1 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 1v5aA11 CYS 2 H 0.00 0.25 0.09 -0.55 8.50 8.29 1v5aA11 CYS 2 HA 0.00 0.39 0.81 -0.75 4.58 5.03 1v5aA11 CYS 2 HB2 0.00 -0.08 -0.01 -0.04 2.97 2.84 1v5aA11 CYS 2 HB3 0.00 0.04 -0.25 -0.04 2.97 2.72 1v5aA11 LEU 3 H 0.00 0.39 0.08 -0.55 8.37 8.29 1v5aA11 LEU 3 HA 0.00 0.18 0.56 -0.75 4.35 4.34 1v5aA11 LEU 3 HB2 0.00 -0.19 -0.08 -0.04 1.64 1.33 1v5aA11 LEU 3 HB3 0.00 0.11 -0.15 -0.04 1.64 1.56 1v5aA11 LEU 3 HG 0.00 -0.02 -0.26 -0.04 1.64 1.32 1v5aA11 LEU 3 HD13 0.00 0.05 -0.13 -0.04 0.93 0.81 1v5aA11 LEU 3 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1v5aA11 PRO 4 HA 0.00 -0.01 0.46 -0.51 4.44 4.38 1v5aA11 PRO 4 HB2 0.00 0.14 0.03 -0.04 2.28 2.40 1v5aA11 PRO 4 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 1v5aA11 PRO 4 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 1v5aA11 PRO 4 HG3 0.00 0.03 0.09 -0.04 2.03 2.10 1v5aA11 PRO 4 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 1v5aA11 PRO 4 HD3 0.00 0.23 0.24 -0.04 3.65 4.07 1v5aA11 SER 5 H 0.00 0.02 0.15 -0.55 8.46 8.08 1v5aA11 SER 5 HA 0.00 -0.01 0.43 -0.75 4.49 4.16 1v5aA11 SER 5 HB2 0.00 0.09 0.07 -0.04 3.95 4.07 1v5aA11 SER 5 HB3 0.00 -0.21 0.06 -0.04 3.93 3.74 1v5aA11 GLY 6 H 0.00 0.33 0.29 -0.55 8.43 8.50 1v5aA11 GLY 6 HA2 0.00 -0.05 0.33 -0.51 4.01 3.78 1v5aA11 GLY 6 HA3 0.00 0.14 0.70 -0.51 4.01 4.34 1v5aA11 LYS 7 H 0.00 0.01 0.11 -0.55 8.42 7.98 1v5aA11 LYS 7 HA 0.00 0.11 0.69 -0.75 4.32 4.37 1v5aA11 LYS 7 HB2 0.00 0.17 -0.22 -0.04 1.87 1.78 1v5aA11 LYS 7 HB3 0.00 0.04 -0.09 -0.04 1.79 1.70 1v5aA11 LYS 7 HG2 0.00 0.35 -0.00 -0.04 1.46 1.77 1v5aA11 LYS 7 HG3 0.00 0.01 -0.10 -0.04 1.46 1.32 1v5aA11 LYS 7 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1v5aA11 LYS 7 HD3 0.00 -0.04 0.10 -0.04 1.68 1.69 1v5aA11 LYS 7 HE2 0.00 0.04 0.15 -0.04 2.99 3.14 1v5aA11 LYS 7 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 1v5aA11 ALA 8 H 0.00 0.14 0.14 -0.55 8.40 8.13 1v5aA11 ALA 8 HA 0.00 0.21 0.66 -0.75 4.34 4.46 1v5aA11 ALA 8 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 1v5aA11 CYS 9 H 0.00 0.23 -0.13 -0.55 8.50 8.05 1v5aA11 CYS 9 HA 0.00 0.24 0.80 -0.75 4.58 4.86 1v5aA11 CYS 9 HB2 0.00 -0.04 -0.04 -0.04 2.97 2.85 1v5aA11 CYS 9 HB3 0.00 0.09 -0.17 -0.04 2.97 2.85 1v5aA11 ALA 10 H 0.00 0.14 -0.08 -0.55 8.40 7.91 1v5aA11 ALA 10 HA 0.00 0.17 0.45 -0.75 4.34 4.21 1v5aA11 ALA 10 HB3 0.00 0.04 -0.20 -0.04 1.41 1.20 1v5aA11 GLY 11 H 0.00 0.10 0.01 -0.55 8.43 7.99 1v5aA11 GLY 11 HA2 0.00 0.18 0.86 -0.51 4.01 4.54 1v5aA11 GLY 11 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 1v5aA11 VAL 12 H 0.00 -0.06 0.13 -0.55 8.24 7.76 1v5aA11 VAL 12 HA 0.00 0.20 0.72 -0.75 4.13 4.29 1v5aA11 VAL 12 HB 0.00 -0.03 0.04 -0.04 2.12 2.09 1v5aA11 VAL 12 HG13 0.00 0.02 0.03 -0.04 0.97 0.97 1v5aA11 VAL 12 HG23 0.00 0.03 -0.32 -0.04 0.95 0.62 1v5aA11 THR 13 H 0.00 -0.03 0.13 -0.55 8.28 7.82 1v5aA11 THR 13 HA 0.00 0.26 0.80 -0.75 4.39 4.69 1v5aA11 THR 13 HB 0.00 0.01 0.06 -0.04 4.32 4.35 1v5aA11 THR 13 HG23 0.00 -0.02 0.17 -0.04 1.22 1.32 1v5aA11 GLN 14 H 0.00 0.31 -0.13 -0.55 8.47 8.10 1v5aA11 GLN 14 HA 0.00 0.21 0.81 -0.75 4.36 4.62 1v5aA11 GLN 14 HB2 0.00 0.02 -0.05 -0.04 2.15 2.08 1v5aA11 GLN 14 HB3 0.00 -0.15 -0.27 -0.04 2.02 1.56 1v5aA11 GLN 14 HG2 0.00 0.03 -0.69 -0.04 2.40 1.70 1v5aA11 GLN 14 HG3 0.00 0.35 -0.41 -0.04 2.39 2.29 1v5aA11 GLN 14 HE21 0.00 -0.08 -0.34 -0.04 6.97 6.52 1v5aA11 GLN 14 HE22 0.00 0.11 -0.42 -0.04 7.69 7.33 1v5aA11 LYS 15 H 0.00 0.14 0.07 -0.55 8.42 8.07 1v5aA11 LYS 15 HA 0.00 0.09 0.39 -0.75 4.32 4.04 1v5aA11 LYS 15 HB2 0.00 0.04 0.07 -0.04 1.87 1.93 1v5aA11 LYS 15 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 1v5aA11 LYS 15 HG2 0.00 -0.16 0.01 -0.04 1.46 1.26 1v5aA11 LYS 15 HG3 0.00 0.05 -0.15 -0.04 1.46 1.32 1v5aA11 LYS 15 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1v5aA11 LYS 15 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1v5aA11 LYS 15 HE2 0.00 -0.14 0.06 -0.04 2.99 2.87 1v5aA11 LYS 15 HE3 0.00 0.07 -0.01 -0.04 2.99 3.00 1v5aA11 ILE 16 H 0.00 -0.06 -0.41 -0.55 8.25 7.23 1v5aA11 ILE 16 HA 0.00 0.36 0.76 -0.75 4.18 4.54 1v5aA11 ILE 16 HB 0.00 -0.11 -0.03 -0.04 1.89 1.71 1v5aA11 ILE 16 HG12 0.00 0.16 -0.17 -0.04 1.49 1.43 1v5aA11 ILE 16 HG13 0.00 -0.23 -0.87 -0.04 1.21 0.07 1v5aA11 ILE 16 HG23 0.00 0.02 -0.43 -0.04 0.93 0.48 1v5aA11 ILE 16 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.68 1v5aA11 PRO 17 HA 0.00 -0.05 0.36 -0.51 4.44 4.24 1v5aA11 PRO 17 HB2 0.00 0.09 -0.09 -0.04 2.28 2.24 1v5aA11 PRO 17 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1v5aA11 PRO 17 HG2 0.00 0.07 -0.01 -0.04 2.03 2.05 1v5aA11 PRO 17 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 1v5aA11 PRO 17 HD2 0.00 0.49 0.27 -0.04 3.68 4.40 1v5aA11 PRO 17 HD3 0.00 0.16 -0.03 -0.04 3.65 3.74 1v5aA11 CYS 18 H 0.00 0.05 0.06 -0.55 8.50 8.06 1v5aA11 CYS 18 HA 0.00 0.07 0.40 -0.75 4.58 4.30 1v5aA11 CYS 18 HB2 0.00 0.04 -0.09 -0.04 2.97 2.89 1v5aA11 CYS 18 HB3 0.00 -0.18 0.00 -0.04 2.97 2.75 1v5aA11 CYS 19 H 0.00 0.39 0.17 -0.55 8.50 8.51 1v5aA11 CYS 19 HA 0.00 0.07 0.25 -0.75 4.58 4.14 1v5aA11 CYS 19 HB2 0.00 0.16 -0.19 -0.04 2.97 2.90 1v5aA11 CYS 19 HB3 0.00 -0.08 -0.09 -0.04 2.97 2.77 1v5aA11 GLY 20 H 0.00 -0.07 -0.73 -0.55 8.43 7.08 1v5aA11 GLY 20 HA2 0.00 0.20 0.68 -0.51 4.01 4.38 1v5aA11 GLY 20 HA3 0.00 -0.14 0.26 -0.51 4.01 3.62 1v5aA11 SER 21 H 0.00 0.00 0.00 -0.55 8.46 7.92 1v5aA11 SER 21 HA 0.00 0.28 0.84 -0.75 4.49 4.85 1v5aA11 SER 21 HB2 0.00 0.07 0.04 -0.04 3.95 4.02 1v5aA11 SER 21 HB3 0.00 0.02 -0.22 -0.04 3.93 3.70 1v5aA11 CYS 22 H 0.00 0.23 0.07 -0.55 8.50 8.25 1v5aA11 CYS 22 HA 0.00 0.16 0.35 -0.75 4.58 4.33 1v5aA11 CYS 22 HB2 0.00 -0.10 0.05 -0.04 2.97 2.88 1v5aA11 CYS 22 HB3 0.00 0.08 0.17 -0.04 2.97 3.19 1v5aA11 VAL 23 H 0.00 0.52 0.43 -0.55 8.24 8.64 1v5aA11 VAL 23 HA 0.00 0.15 0.93 -0.75 4.13 4.46 1v5aA11 VAL 23 HB 0.00 0.02 0.05 -0.04 2.12 2.14 1v5aA11 VAL 23 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1v5aA11 VAL 23 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 1v5aA11 ARG 24 H 0.00 0.18 0.21 -0.55 8.46 8.30 1v5aA11 ARG 24 HA 0.00 0.03 0.36 -0.75 4.34 3.97 1v5aA11 ARG 24 HB2 0.00 -0.08 -0.35 -0.04 1.90 1.43 1v5aA11 ARG 24 HB3 0.00 0.12 0.22 -0.04 1.80 2.10 1v5aA11 ARG 24 HG2 0.00 -0.02 0.07 -0.04 1.67 1.68 1v5aA11 ARG 24 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1v5aA11 ARG 24 HD2 0.00 0.03 0.15 -0.04 3.22 3.36 1v5aA11 ARG 24 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1v5aA11 GLY 25 H 0.00 0.12 -0.20 -0.55 8.43 7.80 1v5aA11 GLY 25 HA2 0.00 0.33 0.32 -0.51 4.01 4.15 1v5aA11 GLY 25 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 1v5aA11 LYS 26 H 0.00 0.24 -0.76 -0.55 8.42 7.35 1v5aA11 LYS 26 HA 0.00 0.16 0.82 -0.75 4.32 4.55 1v5aA11 LYS 26 HB2 0.00 0.15 -0.32 -0.04 1.87 1.65 1v5aA11 LYS 26 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 1v5aA11 LYS 26 HG2 0.00 -0.06 -0.23 -0.04 1.46 1.13 1v5aA11 LYS 26 HG3 0.00 -0.01 -0.09 -0.04 1.46 1.32 1v5aA11 LYS 26 HD2 0.00 -0.00 -0.11 -0.04 1.69 1.53 1v5aA11 LYS 26 HD3 0.00 0.05 -0.09 -0.04 1.68 1.60 1v5aA11 LYS 26 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 1v5aA11 LYS 26 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.83 1v5aA11 CYS 27 H 0.00 0.61 0.16 -0.55 8.50 8.72 1v5aA11 CYS 27 HA 0.00 0.05 0.40 -0.75 4.58 4.28 1v5aA11 CYS 27 HB2 0.00 0.09 -0.07 -0.04 2.97 2.94 1v5aA11 CYS 27 HB3 0.00 -0.09 0.15 -0.04 2.97 2.98 1v5aA11 SER 28 H 0.00 0.63 0.32 -0.55 8.46 8.86 1v5aA11 SER 28 HA 0.00 0.08 0.23 -0.75 4.49 4.04 1v5aA11 SER 28 HB2 0.00 0.07 0.17 -0.04 3.95 4.15 1v5aA11 SER 28 HB3 0.00 -0.00 0.21 -0.04 3.93 4.10