============================================================================= 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 ============================================================================= 1v5aA15 ARG 1 HA 0.00 -0.06 0.12 -0.75 4.34 3.65 1v5aA15 ARG 1 HB2 0.00 -0.02 0.06 -0.04 1.90 1.91 1v5aA15 ARG 1 HB3 0.00 0.03 0.14 -0.04 1.80 1.93 1v5aA15 ARG 1 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 1v5aA15 ARG 1 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 1v5aA15 ARG 1 HD2 0.00 0.04 0.02 -0.04 3.22 3.23 1v5aA15 ARG 1 HD3 0.00 -0.02 0.02 -0.04 3.22 3.19 1v5aA15 CYS 2 H 0.00 0.22 0.07 -0.55 8.50 8.25 1v5aA15 CYS 2 HA 0.00 0.25 0.38 -0.75 4.58 4.46 1v5aA15 CYS 2 HB2 0.00 -0.13 -0.03 -0.04 2.97 2.77 1v5aA15 CYS 2 HB3 0.00 0.29 -0.26 -0.04 2.97 2.96 1v5aA15 LEU 3 H 0.00 0.46 0.18 -0.55 8.37 8.47 1v5aA15 LEU 3 HA 0.00 0.20 0.89 -0.75 4.35 4.69 1v5aA15 LEU 3 HB2 0.00 -0.02 -0.03 -0.04 1.64 1.55 1v5aA15 LEU 3 HB3 0.00 0.06 0.02 -0.04 1.64 1.68 1v5aA15 LEU 3 HG 0.00 -0.06 -0.21 -0.04 1.64 1.33 1v5aA15 LEU 3 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 1v5aA15 LEU 3 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1v5aA15 PRO 4 HA 0.00 -0.01 0.43 -0.51 4.44 4.35 1v5aA15 PRO 4 HB2 0.00 0.07 0.02 -0.04 2.28 2.34 1v5aA15 PRO 4 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1v5aA15 PRO 4 HG2 0.00 0.10 0.06 -0.04 2.03 2.15 1v5aA15 PRO 4 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1v5aA15 PRO 4 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 1v5aA15 PRO 4 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 1v5aA15 SER 5 H 0.00 0.06 0.06 -0.55 8.46 8.04 1v5aA15 SER 5 HA 0.00 0.04 0.03 -0.75 4.49 3.81 1v5aA15 SER 5 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 1v5aA15 SER 5 HB3 0.00 -0.03 0.05 -0.04 3.93 3.92 1v5aA15 GLY 6 H 0.00 0.32 0.18 -0.55 8.43 8.38 1v5aA15 GLY 6 HA2 0.00 -0.05 0.32 -0.51 4.01 3.78 1v5aA15 GLY 6 HA3 0.00 0.15 0.66 -0.51 4.01 4.31 1v5aA15 LYS 7 H 0.00 0.12 -0.12 -0.55 8.42 7.86 1v5aA15 LYS 7 HA 0.00 0.10 0.80 -0.75 4.32 4.47 1v5aA15 LYS 7 HB2 0.00 0.14 -0.11 -0.04 1.87 1.86 1v5aA15 LYS 7 HB3 0.00 0.00 -0.03 -0.04 1.79 1.73 1v5aA15 LYS 7 HG2 0.00 0.21 0.02 -0.04 1.46 1.65 1v5aA15 LYS 7 HG3 0.00 0.06 -0.31 -0.04 1.46 1.18 1v5aA15 LYS 7 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1v5aA15 LYS 7 HD3 0.00 -0.03 0.00 -0.04 1.68 1.60 1v5aA15 LYS 7 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 1v5aA15 LYS 7 HE3 0.00 0.06 0.03 -0.04 2.99 3.04 1v5aA15 ALA 8 H 0.00 0.14 0.14 -0.55 8.40 8.13 1v5aA15 ALA 8 HA 0.00 0.19 0.48 -0.75 4.34 4.26 1v5aA15 ALA 8 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1v5aA15 CYS 9 H 0.00 0.27 0.00 -0.55 8.50 8.22 1v5aA15 CYS 9 HA 0.00 0.30 0.80 -0.75 4.58 4.93 1v5aA15 CYS 9 HB2 0.00 -0.11 0.16 -0.04 2.97 2.98 1v5aA15 CYS 9 HB3 0.00 0.08 -0.08 -0.04 2.97 2.93 1v5aA15 ALA 10 H 0.00 0.29 -0.35 -0.55 8.40 7.79 1v5aA15 ALA 10 HA 0.00 0.11 0.53 -0.75 4.34 4.23 1v5aA15 ALA 10 HB3 0.00 0.04 -0.00 -0.04 1.41 1.41 1v5aA15 GLY 11 H 0.00 0.45 -0.40 -0.55 8.43 7.93 1v5aA15 GLY 11 HA2 0.00 0.13 0.03 -0.51 4.01 3.66 1v5aA15 GLY 11 HA3 0.00 0.03 0.21 -0.51 4.01 3.74 1v5aA15 VAL 12 H 0.00 0.05 -0.16 -0.55 8.24 7.58 1v5aA15 VAL 12 HA 0.00 0.09 0.36 -0.75 4.13 3.83 1v5aA15 VAL 12 HB 0.00 0.04 -0.02 -0.04 2.12 2.10 1v5aA15 VAL 12 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 1v5aA15 VAL 12 HG23 0.00 -0.04 -0.03 -0.04 0.95 0.84 1v5aA15 THR 13 H 0.00 0.01 -0.59 -0.55 8.28 7.15 1v5aA15 THR 13 HA 0.00 0.19 0.79 -0.75 4.39 4.62 1v5aA15 THR 13 HB 0.00 -0.03 -0.07 -0.04 4.32 4.18 1v5aA15 THR 13 HG23 0.00 0.02 -0.06 -0.04 1.22 1.13 1v5aA15 GLN 14 H 0.00 0.47 -0.30 -0.55 8.47 8.10 1v5aA15 GLN 14 HA 0.00 0.07 0.59 -0.75 4.36 4.27 1v5aA15 GLN 14 HB2 0.00 -0.10 0.05 -0.04 2.15 2.05 1v5aA15 GLN 14 HB3 0.00 0.04 -0.40 -0.04 2.02 1.62 1v5aA15 GLN 14 HG2 0.00 0.00 -0.64 -0.04 2.40 1.72 1v5aA15 GLN 14 HG3 0.00 -0.21 -0.59 -0.04 2.39 1.54 1v5aA15 GLN 14 HE21 0.00 0.02 -0.08 -0.04 6.97 6.86 1v5aA15 GLN 14 HE22 0.00 -0.11 -0.05 -0.04 7.69 7.49 1v5aA15 LYS 15 H 0.00 0.07 0.09 -0.55 8.42 8.03 1v5aA15 LYS 15 HA 0.00 0.17 0.62 -0.75 4.32 4.35 1v5aA15 LYS 15 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 1v5aA15 LYS 15 HB3 0.00 -0.02 0.05 -0.04 1.79 1.79 1v5aA15 LYS 15 HG2 0.00 -0.19 0.15 -0.04 1.46 1.38 1v5aA15 LYS 15 HG3 0.00 0.06 -0.14 -0.04 1.46 1.34 1v5aA15 LYS 15 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1v5aA15 LYS 15 HD3 0.00 -0.01 0.03 -0.04 1.68 1.65 1v5aA15 LYS 15 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 1v5aA15 LYS 15 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1v5aA15 ILE 16 H 0.00 -0.01 -0.07 -0.55 8.25 7.61 1v5aA15 ILE 16 HA 0.00 0.33 0.78 -0.75 4.18 4.54 1v5aA15 ILE 16 HB 0.00 -0.09 0.06 -0.04 1.89 1.82 1v5aA15 ILE 16 HG12 0.00 0.05 -0.18 -0.04 1.49 1.31 1v5aA15 ILE 16 HG13 0.00 -0.08 -0.46 -0.04 1.21 0.63 1v5aA15 ILE 16 HG23 0.00 0.04 -0.38 -0.04 0.93 0.55 1v5aA15 ILE 16 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1v5aA15 PRO 17 HA 0.00 -0.03 0.29 -0.51 4.44 4.18 1v5aA15 PRO 17 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 1v5aA15 PRO 17 HB3 0.00 -0.08 0.02 -0.04 2.02 1.92 1v5aA15 PRO 17 HG2 0.00 0.12 -0.08 -0.04 2.03 2.03 1v5aA15 PRO 17 HG3 0.00 0.04 -0.01 -0.04 2.03 2.03 1v5aA15 PRO 17 HD2 0.00 0.36 0.13 -0.04 3.68 4.12 1v5aA15 PRO 17 HD3 0.00 0.33 0.01 -0.04 3.65 3.94 1v5aA15 CYS 18 H 0.00 0.02 0.02 -0.55 8.50 7.99 1v5aA15 CYS 18 HA 0.00 0.22 0.50 -0.75 4.58 4.55 1v5aA15 CYS 18 HB2 0.00 -0.00 -0.03 -0.04 2.97 2.90 1v5aA15 CYS 18 HB3 0.00 -0.08 -0.17 -0.04 2.97 2.68 1v5aA15 CYS 19 H 0.00 0.38 0.11 -0.55 8.50 8.45 1v5aA15 CYS 19 HA 0.00 0.09 0.24 -0.75 4.58 4.15 1v5aA15 CYS 19 HB2 0.00 0.01 -0.31 -0.04 2.97 2.63 1v5aA15 CYS 19 HB3 0.00 -0.05 -0.17 -0.04 2.97 2.70 1v5aA15 GLY 20 H 0.00 -0.00 -0.61 -0.55 8.43 7.27 1v5aA15 GLY 20 HA2 0.00 0.13 0.58 -0.51 4.01 4.21 1v5aA15 GLY 20 HA3 0.00 -0.07 0.32 -0.51 4.01 3.76 1v5aA15 SER 21 H 0.00 0.05 0.16 -0.55 8.46 8.12 1v5aA15 SER 21 HA 0.00 0.29 0.84 -0.75 4.49 4.87 1v5aA15 SER 21 HB2 0.00 0.06 0.06 -0.04 3.95 4.02 1v5aA15 SER 21 HB3 0.00 -0.01 -0.24 -0.04 3.93 3.64 1v5aA15 CYS 22 H 0.00 0.19 0.16 -0.55 8.50 8.31 1v5aA15 CYS 22 HA 0.00 0.02 0.53 -0.75 4.58 4.38 1v5aA15 CYS 22 HB2 0.00 -0.06 0.21 -0.04 2.97 3.08 1v5aA15 CYS 22 HB3 0.00 -0.01 0.23 -0.04 2.97 3.16 1v5aA15 VAL 23 H 0.00 0.48 0.17 -0.55 8.24 8.33 1v5aA15 VAL 23 HA 0.00 0.17 0.76 -0.75 4.13 4.30 1v5aA15 VAL 23 HB 0.00 0.03 -0.16 -0.04 2.12 1.95 1v5aA15 VAL 23 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 1v5aA15 VAL 23 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1v5aA15 ARG 24 H 0.00 0.18 0.13 -0.55 8.46 8.22 1v5aA15 ARG 24 HA 0.00 0.05 0.31 -0.75 4.34 3.95 1v5aA15 ARG 24 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 1v5aA15 ARG 24 HB3 0.00 0.04 0.16 -0.04 1.80 1.96 1v5aA15 ARG 24 HG2 0.00 -0.00 0.11 -0.04 1.67 1.73 1v5aA15 ARG 24 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 1v5aA15 ARG 24 HD2 0.00 0.00 0.11 -0.04 3.22 3.30 1v5aA15 ARG 24 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1v5aA15 GLY 25 H 0.00 -0.02 -0.62 -0.55 8.43 7.25 1v5aA15 GLY 25 HA2 0.00 -0.06 0.30 -0.51 4.01 3.74 1v5aA15 GLY 25 HA3 0.00 0.06 0.45 -0.51 4.01 4.02 1v5aA15 LYS 26 H 0.00 0.34 -0.63 -0.55 8.42 7.58 1v5aA15 LYS 26 HA 0.00 0.05 0.82 -0.75 4.32 4.44 1v5aA15 LYS 26 HB2 0.00 0.07 -0.23 -0.04 1.87 1.67 1v5aA15 LYS 26 HB3 0.00 -0.00 -0.17 -0.04 1.79 1.58 1v5aA15 LYS 26 HG2 0.00 -0.06 -0.24 -0.04 1.46 1.12 1v5aA15 LYS 26 HG3 0.00 0.01 -0.22 -0.04 1.46 1.21 1v5aA15 LYS 26 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 1v5aA15 LYS 26 HD3 0.00 -0.14 -0.04 -0.04 1.68 1.46 1v5aA15 LYS 26 HE2 0.00 0.06 -0.09 -0.04 2.99 2.92 1v5aA15 LYS 26 HE3 0.00 0.00 -0.25 -0.04 2.99 2.70 1v5aA15 CYS 27 H 0.00 0.55 -0.01 -0.55 8.50 8.50 1v5aA15 CYS 27 HA 0.00 -0.01 0.43 -0.75 4.58 4.24 1v5aA15 CYS 27 HB2 0.00 0.01 -0.05 -0.04 2.97 2.89 1v5aA15 CYS 27 HB3 0.00 -0.01 0.05 -0.04 2.97 2.97 1v5aA15 SER 28 H 0.00 0.46 0.27 -0.55 8.46 8.65 1v5aA15 SER 28 HA 0.00 0.19 0.69 -0.75 4.49 4.62 1v5aA15 SER 28 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1v5aA15 SER 28 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91