============================================================================= 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 ============================================================================= 2f5hA8 LYS 32 HA 0.00 -0.02 0.20 -0.75 4.32 3.74 2f5hA8 LYS 32 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 2f5hA8 LYS 32 HB3 0.00 -0.01 0.06 -0.04 1.79 1.79 2f5hA8 LYS 32 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.40 2f5hA8 LYS 32 HG3 0.00 -0.09 -0.00 -0.04 1.46 1.33 2f5hA8 LYS 32 HD2 0.00 -0.04 -0.17 -0.04 1.69 1.44 2f5hA8 LYS 32 HD3 0.00 0.01 -0.34 -0.04 1.68 1.32 2f5hA8 LYS 32 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2f5hA8 LYS 32 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2f5hA8 SER 33 H 0.00 0.19 0.08 -0.55 8.46 8.19 2f5hA8 SER 33 HA 0.00 0.16 0.86 -0.75 4.49 4.75 2f5hA8 SER 33 HB2 0.00 -0.16 0.23 -0.04 3.95 3.98 2f5hA8 SER 33 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 2f5hA8 CYS 34 H 0.00 0.11 0.15 -0.55 8.50 8.21 2f5hA8 CYS 34 HA 0.00 0.26 0.90 -0.75 4.58 4.98 2f5hA8 CYS 34 HB2 0.00 0.05 -0.03 -0.04 2.97 2.96 2f5hA8 CYS 34 HB3 0.00 0.03 0.01 -0.04 2.97 2.96 2f5hA8 CYS 35 H 0.00 0.13 0.19 -0.55 8.50 8.27 2f5hA8 CYS 35 HA 0.00 0.16 0.36 -0.75 4.58 4.34 2f5hA8 CYS 35 HB2 0.00 -0.22 0.18 -0.04 2.97 2.89 2f5hA8 CYS 35 HB3 0.00 0.24 0.20 -0.04 2.97 3.38 2f5hA8 SER 36 H 0.00 0.18 0.11 -0.55 8.46 8.21 2f5hA8 SER 36 HA 0.00 0.23 0.88 -0.75 4.49 4.85 2f5hA8 SER 36 HB2 0.00 0.05 0.23 -0.04 3.95 4.19 2f5hA8 SER 36 HB3 0.00 0.02 0.03 -0.04 3.93 3.93 2f5hA8 CYS 37 H 0.00 -0.12 -0.18 -0.55 8.50 7.66 2f5hA8 CYS 37 HA 0.00 0.54 0.99 -0.75 4.58 5.36 2f5hA8 CYS 37 HB2 0.00 -0.12 -0.11 -0.04 2.97 2.70 2f5hA8 CYS 37 HB3 0.00 0.14 -0.18 -0.04 2.97 2.89 2f5hA8 CYS 38 H 0.00 -0.07 0.07 -0.55 8.50 7.95 2f5hA8 CYS 38 HA 0.00 0.26 0.94 -0.75 4.58 5.02 2f5hA8 CYS 38 HB2 0.00 0.03 0.00 -0.04 2.97 2.96 2f5hA8 CYS 38 HB3 0.00 -0.02 0.08 -0.04 2.97 2.99 2f5hA8 PRO 39 HA 0.00 0.18 0.40 -0.51 4.44 4.51 2f5hA8 PRO 39 HB2 0.00 -0.06 0.10 -0.04 2.28 2.28 2f5hA8 PRO 39 HB3 0.00 0.13 0.10 -0.04 2.02 2.22 2f5hA8 PRO 39 HG2 0.00 -0.13 -0.04 -0.04 2.03 1.83 2f5hA8 PRO 39 HG3 0.00 0.13 0.04 -0.04 2.03 2.16 2f5hA8 PRO 39 HD2 0.00 0.02 0.21 -0.04 3.68 3.86 2f5hA8 PRO 39 HD3 0.00 0.26 0.18 -0.04 3.65 4.05 2f5hA8 ALA 40 H 0.00 0.21 0.12 -0.55 8.40 8.19 2f5hA8 ALA 40 HA 0.00 0.18 0.70 -0.75 4.34 4.47 2f5hA8 ALA 40 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 2f5hA8 GLU 41 H 0.00 -0.06 -0.59 -0.55 8.60 7.40 2f5hA8 GLU 41 HA 0.00 0.29 0.71 -0.75 4.29 4.54 2f5hA8 GLU 41 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 2f5hA8 GLU 41 HB3 0.00 0.09 -0.09 -0.04 1.99 1.95 2f5hA8 GLU 41 HG2 0.00 -0.06 -0.15 -0.04 2.34 2.09 2f5hA8 GLU 41 HG3 0.00 0.04 -0.08 -0.04 2.34 2.26 2f5hA8 CYS 42 H 0.00 0.09 -0.20 -0.55 8.50 7.85 2f5hA8 CYS 42 HA 0.00 0.04 0.37 -0.75 4.58 4.23 2f5hA8 CYS 42 HB2 0.00 0.08 0.05 -0.04 2.97 3.05 2f5hA8 CYS 42 HB3 0.00 0.06 -0.07 -0.04 2.97 2.92 2f5hA8 GLU 43 H 0.00 0.09 0.18 -0.55 8.60 8.33 2f5hA8 GLU 43 HA 0.00 0.25 0.57 -0.75 4.29 4.35 2f5hA8 GLU 43 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 2f5hA8 GLU 43 HB3 0.00 0.09 0.11 -0.04 1.99 2.15 2f5hA8 GLU 43 HG2 0.00 -0.11 0.17 -0.04 2.34 2.36 2f5hA8 GLU 43 HG3 0.00 0.03 -0.02 -0.04 2.34 2.31 2f5hA8 LYS 44 H 0.00 0.03 0.05 -0.55 8.42 7.94 2f5hA8 LYS 44 HA 0.00 0.15 0.46 -0.75 4.32 4.18 2f5hA8 LYS 44 HB2 0.00 -0.10 0.10 -0.04 1.87 1.83 2f5hA8 LYS 44 HB3 0.00 0.12 0.04 -0.04 1.79 1.90 2f5hA8 LYS 44 HG2 0.00 -0.07 0.09 -0.04 1.46 1.44 2f5hA8 LYS 44 HG3 0.00 -0.04 0.13 -0.04 1.46 1.51 2f5hA8 LYS 44 HD2 0.00 0.02 0.09 -0.04 1.69 1.76 2f5hA8 LYS 44 HD3 0.00 -0.00 0.06 -0.04 1.68 1.70 2f5hA8 LYS 44 HE2 0.00 0.21 0.18 -0.04 2.99 3.34 2f5hA8 LYS 44 HE3 0.00 -0.02 0.11 -0.04 2.99 3.04 2f5hA8 CYS 45 H 0.00 -0.02 -0.49 -0.55 8.50 7.44 2f5hA8 CYS 45 HA 0.00 0.38 0.54 -0.75 4.58 4.75 2f5hA8 CYS 45 HB2 0.00 -0.04 -0.11 -0.04 2.97 2.78 2f5hA8 CYS 45 HB3 0.00 0.08 -0.04 -0.04 2.97 2.98 2f5hA8 ALA 46 H 0.00 0.22 -0.95 -0.55 8.40 7.13 2f5hA8 ALA 46 HA 0.00 0.10 0.32 -0.75 4.34 4.01 2f5hA8 ALA 46 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 2f5hA8 LYS 47 H 0.00 0.13 -0.07 -0.55 8.42 7.92 2f5hA8 LYS 47 HA 0.00 0.09 0.47 -0.75 4.32 4.13 2f5hA8 LYS 47 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 2f5hA8 LYS 47 HB3 0.00 0.02 0.03 -0.04 1.79 1.79 2f5hA8 LYS 47 HG2 0.00 -0.00 -0.07 -0.04 1.46 1.35 2f5hA8 LYS 47 HG3 0.00 0.02 0.06 -0.04 1.46 1.49 2f5hA8 LYS 47 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2f5hA8 LYS 47 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2f5hA8 LYS 47 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2f5hA8 LYS 47 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2f5hA8 ASP 48 H 0.00 0.16 -0.19 -0.55 8.40 7.82 2f5hA8 ASP 48 HA 0.00 0.15 0.33 -0.75 4.63 4.35 2f5hA8 ASP 48 HB2 0.00 0.16 -0.30 -0.04 2.71 2.54 2f5hA8 ASP 48 HB3 0.00 -0.05 -0.21 -0.04 2.70 2.39 2f5hA8 CYS 49 H 0.00 0.20 0.08 -0.55 8.50 8.22 2f5hA8 CYS 49 HA 0.00 -0.00 0.47 -0.75 4.58 4.29 2f5hA8 CYS 49 HB2 0.00 0.11 0.17 -0.04 2.97 3.21 2f5hA8 CYS 49 HB3 0.00 0.01 0.22 -0.04 2.97 3.16 2f5hA8 VAL 50 H 0.00 0.22 0.17 -0.55 8.24 8.08 2f5hA8 VAL 50 HA 0.00 0.18 0.59 -0.75 4.13 4.14 2f5hA8 VAL 50 HB 0.00 -0.03 0.19 -0.04 2.12 2.24 2f5hA8 VAL 50 HG13 0.00 0.05 -0.04 -0.04 0.97 0.94 2f5hA8 VAL 50 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 2f5hA8 CYS 51 H 0.00 0.32 -0.82 -0.55 8.50 7.46 2f5hA8 CYS 51 HA 0.00 0.11 0.87 -0.75 4.58 4.80 2f5hA8 CYS 51 HB2 0.00 0.10 0.09 -0.04 2.97 3.11 2f5hA8 CYS 51 HB3 0.00 -0.05 -0.03 -0.04 2.97 2.85 2f5hA8 LYS 52 H 0.00 0.18 -0.09 -0.55 8.42 7.95 2f5hA8 LYS 52 HA 0.00 0.09 0.36 -0.75 4.32 4.01 2f5hA8 LYS 52 HB2 0.00 -0.04 0.13 -0.04 1.87 1.92 2f5hA8 LYS 52 HB3 0.00 0.13 0.01 -0.04 1.79 1.89 2f5hA8 LYS 52 HG2 0.00 0.03 0.04 -0.04 1.46 1.48 2f5hA8 LYS 52 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 2f5hA8 LYS 52 HD2 0.00 0.05 -0.07 -0.04 1.69 1.63 2f5hA8 LYS 52 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2f5hA8 LYS 52 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 2f5hA8 LYS 52 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2f5hA8 GLY 53 H 0.00 -0.01 -0.05 -0.55 8.43 7.83 2f5hA8 GLY 53 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 2f5hA8 GLY 53 HA3 0.00 0.31 0.90 -0.51 4.01 4.71 2f5hA8 GLY 54 H 0.00 0.16 0.14 -0.55 8.43 8.18 2f5hA8 GLY 54 HA2 0.00 0.23 0.89 -0.51 4.01 4.61 2f5hA8 GLY 54 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 2f5hA8 GLU 55 H 0.00 0.13 0.10 -0.55 8.60 8.28 2f5hA8 GLU 55 HA 0.00 0.27 0.82 -0.75 4.29 4.62 2f5hA8 GLU 55 HB2 0.00 0.03 -0.11 -0.04 2.09 1.96 2f5hA8 GLU 55 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 2f5hA8 GLU 55 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 2f5hA8 GLU 55 HG3 0.00 -0.02 0.15 -0.04 2.34 2.43 2f5hA8 ALA 56 H 0.00 0.11 -0.06 -0.55 8.40 7.90 2f5hA8 ALA 56 HA 0.00 0.21 0.96 -0.75 4.34 4.76 2f5hA8 ALA 56 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 2f5hA8 ALA 57 H 0.00 0.22 0.09 -0.55 8.40 8.17 2f5hA8 ALA 57 HA 0.00 0.26 0.90 -0.75 4.34 4.75 2f5hA8 ALA 57 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2f5hA8 GLU 58 H 0.00 0.04 -0.19 -0.55 8.60 7.90 2f5hA8 GLU 58 HA 0.00 0.27 0.87 -0.75 4.29 4.67 2f5hA8 GLU 58 HB2 0.00 -0.07 0.05 -0.04 2.09 2.03 2f5hA8 GLU 58 HB3 0.00 0.03 0.20 -0.04 1.99 2.18 2f5hA8 GLU 58 HG2 0.00 0.04 -0.27 -0.04 2.34 2.07 2f5hA8 GLU 58 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.27 2f5hA8 ALA 59 H 0.00 0.22 -0.13 -0.55 8.40 7.94 2f5hA8 ALA 59 HA 0.00 0.18 0.56 -0.75 4.34 4.32 2f5hA8 ALA 59 HB3 0.00 0.01 -0.10 -0.04 1.41 1.28 2f5hA8 GLU 60 H 0.00 0.18 0.08 -0.55 8.60 8.32 2f5hA8 GLU 60 HA 0.00 0.20 0.89 -0.75 4.29 4.63 2f5hA8 GLU 60 HB2 0.00 0.02 -0.00 -0.04 2.09 2.07 2f5hA8 GLU 60 HB3 0.00 -0.02 0.17 -0.04 1.99 2.11 2f5hA8 GLU 60 HG2 0.00 -0.00 -0.28 -0.04 2.34 2.02 2f5hA8 GLU 60 HG3 0.00 0.04 -0.04 -0.04 2.34 2.31 2f5hA8 ALA 61 H 0.00 0.28 0.07 -0.55 8.40 8.20 2f5hA8 ALA 61 HA 0.00 0.10 0.92 -0.75 4.34 4.61 2f5hA8 ALA 61 HB3 0.00 0.02 0.07 -0.04 1.41 1.45 2f5hA8 GLU 62 H 0.00 0.12 0.16 -0.55 8.60 8.33 2f5hA8 GLU 62 HA 0.00 0.25 0.92 -0.75 4.29 4.71 2f5hA8 GLU 62 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 2f5hA8 GLU 62 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 2f5hA8 GLU 62 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 2f5hA8 GLU 62 HG3 0.00 0.02 -0.07 -0.04 2.34 2.25 2f5hA8 LYS 63 H 0.00 -0.07 0.15 -0.55 8.42 7.94 2f5hA8 LYS 63 HA 0.00 0.25 0.96 -0.75 4.32 4.78 2f5hA8 LYS 63 HB2 0.00 0.02 0.20 -0.04 1.87 2.05 2f5hA8 LYS 63 HB3 0.00 0.08 0.08 -0.04 1.79 1.90 2f5hA8 LYS 63 HG2 0.00 0.05 0.04 -0.04 1.46 1.50 2f5hA8 LYS 63 HG3 0.00 -0.12 0.10 -0.04 1.46 1.40 2f5hA8 LYS 63 HD2 0.00 -0.12 -0.06 -0.04 1.69 1.46 2f5hA8 LYS 63 HD3 0.00 0.17 -0.31 -0.04 1.68 1.50 2f5hA8 LYS 63 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 2f5hA8 LYS 63 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2f5hA8 CYS 64 H 0.00 0.19 0.16 -0.55 8.50 8.30 2f5hA8 CYS 64 HA 0.00 0.25 0.86 -0.75 4.58 4.94 2f5hA8 CYS 64 HB2 0.00 -0.16 0.12 -0.04 2.97 2.88 2f5hA8 CYS 64 HB3 0.00 0.10 -0.08 -0.04 2.97 2.94 2f5hA8 SER 65 H 0.00 0.16 0.08 -0.55 8.46 8.16 2f5hA8 SER 65 HA 0.00 0.25 0.83 -0.75 4.49 4.82 2f5hA8 SER 65 HB2 0.00 0.00 -0.11 -0.04 3.95 3.80 2f5hA8 SER 65 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 2f5hA8 CYS 66 H 0.00 0.03 -0.04 -0.55 8.50 7.93 2f5hA8 CYS 66 HA 0.00 0.26 0.84 -0.75 4.58 4.92 2f5hA8 CYS 66 HB2 0.00 0.10 0.21 -0.04 2.97 3.24 2f5hA8 CYS 66 HB3 0.00 0.06 0.07 -0.04 2.97 3.05 2f5hA8 CYS 67 H 0.00 0.07 -0.13 -0.55 8.50 7.90 2f5hA8 CYS 67 HA 0.00 0.15 0.72 -0.75 4.58 4.70 2f5hA8 CYS 67 HB2 0.00 -0.03 0.03 -0.04 2.97 2.93 2f5hA8 CYS 67 HB3 0.00 -0.04 -0.01 -0.04 2.97 2.89 2f5hA8 GLN 68 H 0.00 0.20 -0.03 -0.55 8.47 8.10 2f5hA8 GLN 68 HA 0.00 0.13 0.17 -0.75 4.36 3.90 2f5hA8 GLN 68 HB2 0.00 0.06 0.06 -0.04 2.15 2.23 2f5hA8 GLN 68 HB3 0.00 0.04 0.05 -0.04 2.02 2.06 2f5hA8 GLN 68 HG2 0.00 -0.09 0.06 -0.04 2.40 2.33 2f5hA8 GLN 68 HG3 0.00 0.03 0.03 -0.04 2.39 2.40 2f5hA8 GLN 68 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2f5hA8 GLN 68 HE22 0.00 0.03 0.01 -0.04 7.69 7.69