============================================================================= 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 ============================================================================= 2fj4A20 LYS 32 HA 0.00 0.04 0.13 -0.75 4.32 3.73 2fj4A20 LYS 32 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 2fj4A20 LYS 32 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 2fj4A20 LYS 32 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 2fj4A20 LYS 32 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2fj4A20 LYS 32 HB2 0.00 -0.07 -0.03 -0.04 1.87 1.73 2fj4A20 LYS 32 HG2 0.00 0.00 0.00 -0.04 1.46 1.43 2fj4A20 LYS 32 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 2fj4A20 LYS 32 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2fj4A20 SER 33 H 0.00 0.21 0.17 -0.55 8.46 8.29 2fj4A20 SER 33 HA 0.00 -0.23 0.41 -0.75 4.49 3.92 2fj4A20 SER 33 HB3 0.00 0.25 0.15 -0.04 3.93 4.29 2fj4A20 SER 33 HB2 0.00 -0.03 -0.25 -0.04 3.95 3.63 2fj4A20 CYS 34 H 0.00 0.05 -0.42 -0.55 8.50 7.58 2fj4A20 CYS 34 HA 0.00 0.25 -0.17 -0.75 4.58 3.91 2fj4A20 CYS 34 HB3 0.00 0.07 -0.07 -0.04 2.97 2.93 2fj4A20 CYS 34 HB2 0.00 0.01 -0.01 -0.04 2.97 2.92 2fj4A20 CYS 35 H 0.00 -0.02 -0.83 -0.55 8.50 7.10 2fj4A20 CYS 35 HA 0.00 0.16 0.69 -0.75 4.58 4.68 2fj4A20 CYS 35 HB3 0.00 -0.26 0.12 -0.04 2.97 2.79 2fj4A20 CYS 35 HB2 0.00 0.04 -0.13 -0.04 2.97 2.84 2fj4A20 SER 36 H 0.00 -0.02 0.22 -0.55 8.46 8.11 2fj4A20 SER 36 HA 0.00 0.13 0.42 -0.75 4.49 4.28 2fj4A20 SER 36 HB3 0.00 0.08 0.20 -0.04 3.93 4.17 2fj4A20 SER 36 HB2 0.00 -0.04 -0.05 -0.04 3.95 3.82 2fj4A20 CYS 37 H 0.00 0.46 0.19 -0.55 8.50 8.60 2fj4A20 CYS 37 HA 0.00 -0.02 -0.03 -0.75 4.58 3.77 2fj4A20 CYS 37 HB3 0.00 0.16 -0.53 -0.04 2.97 2.56 2fj4A20 CYS 37 HB2 0.00 -0.13 -0.35 -0.04 2.97 2.45 2fj4A20 CYS 38 H 0.00 0.13 -0.42 -0.55 8.50 7.66 2fj4A20 CYS 38 HA 0.00 0.22 0.52 -0.75 4.58 4.57 2fj4A20 CYS 38 HB3 0.00 0.06 -0.61 -0.04 2.97 2.38 2fj4A20 CYS 38 HB2 0.00 0.01 0.02 -0.04 2.97 2.95 2fj4A20 PRO 39 HA 0.00 0.21 0.46 -0.51 4.44 4.60 2fj4A20 PRO 39 HB3 0.00 0.17 0.03 -0.04 2.02 2.18 2fj4A20 PRO 39 HG3 0.00 0.17 0.03 -0.04 2.03 2.20 2fj4A20 PRO 39 HD3 0.00 0.29 0.14 -0.04 3.65 4.03 2fj4A20 PRO 39 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.18 2fj4A20 PRO 39 HG2 0.00 -0.24 0.04 -0.04 2.03 1.79 2fj4A20 PRO 39 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2fj4A20 ALA 40 H 0.00 0.24 0.19 -0.55 8.40 8.28 2fj4A20 ALA 40 HA 0.00 0.03 0.42 -0.75 4.34 4.04 2fj4A20 ALA 40 HB3 0.00 0.08 0.13 -0.04 1.41 1.58 2fj4A20 GLU 41 H 0.00 0.06 -0.76 -0.55 8.60 7.36 2fj4A20 GLU 41 HA 0.00 0.18 0.53 -0.75 4.29 4.24 2fj4A20 GLU 41 HB3 0.00 -0.01 0.00 -0.04 1.99 1.94 2fj4A20 GLU 41 HG3 0.00 0.04 0.06 -0.04 2.34 2.39 2fj4A20 GLU 41 HB2 0.00 0.00 -0.02 -0.04 2.09 2.03 2fj4A20 GLU 41 HG2 0.00 -0.05 -0.05 -0.04 2.34 2.20 2fj4A20 CYS 42 H 0.00 0.42 0.05 -0.55 8.50 8.43 2fj4A20 CYS 42 HA 0.00 0.13 0.20 -0.75 4.58 4.15 2fj4A20 CYS 42 HB3 0.00 0.11 0.09 -0.04 2.97 3.12 2fj4A20 CYS 42 HB2 0.00 -0.09 0.04 -0.04 2.97 2.88 2fj4A20 GLU 43 H 0.00 0.47 0.41 -0.55 8.60 8.93 2fj4A20 GLU 43 HA 0.00 0.12 0.37 -0.75 4.29 4.02 2fj4A20 GLU 43 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 2fj4A20 GLU 43 HG3 0.00 -0.01 0.16 -0.04 2.34 2.45 2fj4A20 GLU 43 HB2 0.00 -0.01 -0.03 -0.04 2.09 2.02 2fj4A20 GLU 43 HG2 0.00 0.05 0.11 -0.04 2.34 2.46 2fj4A20 LYS 44 H 0.00 0.04 -0.91 -0.55 8.42 7.00 2fj4A20 LYS 44 HA 0.00 0.14 0.42 -0.75 4.32 4.13 2fj4A20 LYS 44 HB3 0.00 0.01 -0.06 -0.04 1.79 1.70 2fj4A20 LYS 44 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 2fj4A20 LYS 44 HD3 0.00 -0.02 0.06 -0.04 1.68 1.68 2fj4A20 LYS 44 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 2fj4A20 LYS 44 HB2 0.00 -0.09 0.07 -0.04 1.87 1.81 2fj4A20 LYS 44 HG2 0.00 0.17 0.01 -0.04 1.46 1.60 2fj4A20 LYS 44 HD2 0.00 -0.21 -0.09 -0.04 1.69 1.34 2fj4A20 LYS 44 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2fj4A20 CYS 45 H 0.00 0.50 0.12 -0.55 8.50 8.57 2fj4A20 CYS 45 HA 0.00 -0.31 0.60 -0.75 4.58 4.11 2fj4A20 CYS 45 HB3 0.00 0.11 -0.09 -0.04 2.97 2.95 2fj4A20 CYS 45 HB2 0.00 0.14 0.09 -0.04 2.97 3.16 2fj4A20 ALA 46 H 0.00 0.48 -0.25 -0.55 8.40 8.09 2fj4A20 ALA 46 HA 0.00 0.07 0.25 -0.75 4.34 3.91 2fj4A20 ALA 46 HB3 0.00 0.05 -0.11 -0.04 1.41 1.31 2fj4A20 LYS 47 H 0.00 0.13 -0.85 -0.55 8.42 7.15 2fj4A20 LYS 47 HA 0.00 0.08 0.61 -0.75 4.32 4.26 2fj4A20 LYS 47 HB3 0.00 -0.03 0.02 -0.04 1.79 1.73 2fj4A20 LYS 47 HG3 0.00 0.23 0.15 -0.04 1.46 1.80 2fj4A20 LYS 47 HD3 0.00 -0.02 0.09 -0.04 1.68 1.71 2fj4A20 LYS 47 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2fj4A20 LYS 47 HB2 0.00 0.03 0.17 -0.04 1.87 2.03 2fj4A20 LYS 47 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 2fj4A20 LYS 47 HD2 0.00 -0.03 0.03 -0.04 1.69 1.66 2fj4A20 LYS 47 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2fj4A20 ASP 48 H 0.00 0.02 0.03 -0.55 8.40 7.91 2fj4A20 ASP 48 HA 0.00 0.19 0.50 -0.75 4.63 4.56 2fj4A20 ASP 48 HB3 0.00 -0.06 -0.04 -0.04 2.70 2.55 2fj4A20 ASP 48 HB2 0.00 0.16 -0.27 -0.04 2.71 2.56 2fj4A20 CYS 49 H 0.00 0.79 0.19 -0.55 8.50 8.93 2fj4A20 CYS 49 HA 0.00 -0.08 0.36 -0.75 4.58 4.11 2fj4A20 CYS 49 HB3 0.00 0.11 -0.12 -0.04 2.97 2.92 2fj4A20 CYS 49 HB2 0.00 0.08 -0.00 -0.04 2.97 3.01 2fj4A20 VAL 50 H 0.00 0.11 -0.20 -0.55 8.24 7.60 2fj4A20 VAL 50 HA 0.00 0.13 0.17 -0.75 4.13 3.67 2fj4A20 VAL 50 HB 0.00 0.06 -0.09 -0.04 2.12 2.05 2fj4A20 VAL 50 HG13 0.00 0.00 -0.30 -0.04 0.97 0.63 2fj4A20 VAL 50 HG23 0.00 -0.05 -0.21 -0.04 0.95 0.66 2fj4A20 CYS 51 H 0.00 0.27 -0.19 -0.55 8.50 8.04 2fj4A20 CYS 51 HA 0.00 0.05 0.38 -0.75 4.58 4.25 2fj4A20 CYS 51 HB3 0.00 0.02 0.10 -0.04 2.97 3.05 2fj4A20 CYS 51 HB2 0.00 0.10 -0.05 -0.04 2.97 2.98 2fj4A20 LYS 52 H 0.00 0.59 -0.12 -0.55 8.42 8.33 2fj4A20 LYS 52 HA 0.00 0.03 0.31 -0.75 4.32 3.90 2fj4A20 LYS 52 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 2fj4A20 LYS 52 HG3 0.00 0.25 0.08 -0.04 1.46 1.74 2fj4A20 LYS 52 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.57 2fj4A20 LYS 52 HE3 0.00 -0.08 -0.04 -0.04 2.99 2.83 2fj4A20 LYS 52 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.81 2fj4A20 LYS 52 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 2fj4A20 LYS 52 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.56 2fj4A20 LYS 52 HE2 0.00 0.14 -0.02 -0.04 2.99 3.06 2fj4A20 GLY 53 H 0.00 0.15 -0.37 -0.55 8.43 7.66 2fj4A20 GLY 53 HA2 0.00 0.17 0.54 -0.51 4.01 4.20 2fj4A20 GLY 53 HA3 0.00 -0.01 0.33 -0.51 4.01 3.82 2fj4A20 GLY 54 H 0.00 0.63 -0.39 -0.55 8.43 8.13 2fj4A20 GLY 54 HA2 0.00 -0.03 0.46 -0.51 4.01 3.92 2fj4A20 GLY 54 HA3 0.00 0.02 0.28 -0.51 4.01 3.80 2fj4A20 GLU 55 H 0.00 0.62 0.13 -0.55 8.60 8.81 2fj4A20 GLU 55 HA 0.00 0.12 0.34 -0.75 4.29 3.99 2fj4A20 GLU 55 HB3 0.00 -0.03 0.22 -0.04 1.99 2.14 2fj4A20 GLU 55 HG3 0.00 0.04 0.04 -0.04 2.34 2.37 2fj4A20 GLU 55 HB2 0.00 0.12 0.09 -0.04 2.09 2.25 2fj4A20 GLU 55 HG2 0.00 0.05 0.02 -0.04 2.34 2.36 2fj4A20 ALA 56 H 0.00 0.13 0.09 -0.55 8.40 8.07 2fj4A20 ALA 56 HA 0.00 0.15 0.55 -0.75 4.34 4.29 2fj4A20 ALA 56 HB3 0.00 -0.00 0.16 -0.04 1.41 1.53 2fj4A20 ALA 57 H 0.00 0.29 -1.37 -0.55 8.40 6.78 2fj4A20 ALA 57 HA 0.00 0.16 0.67 -0.75 4.34 4.42 2fj4A20 ALA 57 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 2fj4A20 GLU 58 H 0.00 0.21 0.12 -0.55 8.60 8.39 2fj4A20 GLU 58 HA 0.00 0.10 0.70 -0.75 4.29 4.34 2fj4A20 GLU 58 HB3 0.00 -0.21 0.07 -0.04 1.99 1.81 2fj4A20 GLU 58 HG3 0.00 -0.05 -0.37 -0.04 2.34 1.88 2fj4A20 GLU 58 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 2fj4A20 GLU 58 HG2 0.00 0.15 -0.10 -0.04 2.34 2.35 2fj4A20 ALA 59 H 0.00 0.11 0.19 -0.55 8.40 8.15 2fj4A20 ALA 59 HA 0.00 0.14 0.79 -0.75 4.34 4.52 2fj4A20 ALA 59 HB3 0.00 0.06 0.07 -0.04 1.41 1.50 2fj4A20 GLU 60 H 0.00 0.04 0.18 -0.55 8.60 8.27 2fj4A20 GLU 60 HA 0.00 0.14 0.39 -0.75 4.29 4.06 2fj4A20 GLU 60 HB3 0.00 0.09 0.07 -0.04 1.99 2.10 2fj4A20 GLU 60 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2fj4A20 GLU 60 HB2 0.00 0.01 0.09 -0.04 2.09 2.16 2fj4A20 GLU 60 HG2 0.00 0.09 0.05 -0.04 2.34 2.44 2fj4A20 ALA 61 H 0.00 -0.01 -0.14 -0.55 8.40 7.71 2fj4A20 ALA 61 HA 0.00 0.12 0.15 -0.75 4.34 3.86 2fj4A20 ALA 61 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2fj4A20 GLU 62 H 0.00 0.59 -0.24 -0.55 8.60 8.40 2fj4A20 GLU 62 HA 0.00 0.16 0.34 -0.75 4.29 4.04 2fj4A20 GLU 62 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 2fj4A20 GLU 62 HG3 0.00 -0.11 -0.60 -0.04 2.34 1.60 2fj4A20 GLU 62 HB2 0.00 0.05 -0.07 -0.04 2.09 2.03 2fj4A20 GLU 62 HG2 0.00 0.03 -0.11 -0.04 2.34 2.22 2fj4A20 LYS 63 H 0.00 0.26 -0.74 -0.55 8.42 7.38 2fj4A20 LYS 63 HA 0.00 0.32 0.79 -0.75 4.32 4.67 2fj4A20 LYS 63 HB3 0.00 0.12 -0.03 -0.04 1.79 1.84 2fj4A20 LYS 63 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 2fj4A20 LYS 63 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.58 2fj4A20 LYS 63 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2fj4A20 LYS 63 HB2 0.00 -0.05 -0.01 -0.04 1.87 1.77 2fj4A20 LYS 63 HG2 0.00 0.06 -0.05 -0.04 1.46 1.42 2fj4A20 LYS 63 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 2fj4A20 LYS 63 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 2fj4A20 CYS 64 H 0.00 0.28 0.22 -0.55 8.50 8.46 2fj4A20 CYS 64 HA 0.00 0.22 0.62 -0.75 4.58 4.67 2fj4A20 CYS 64 HB3 0.00 0.07 -0.08 -0.04 2.97 2.92 2fj4A20 CYS 64 HB2 0.00 -0.02 0.11 -0.04 2.97 3.02 2fj4A20 SER 65 H 0.00 0.21 0.05 -0.55 8.46 8.18 2fj4A20 SER 65 HA 0.00 0.20 0.66 -0.75 4.49 4.60 2fj4A20 SER 65 HB3 0.00 0.06 0.12 -0.04 3.93 4.07 2fj4A20 SER 65 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 2fj4A20 CYS 66 H 0.00 -0.03 -0.25 -0.55 8.50 7.67 2fj4A20 CYS 66 HA 0.00 0.28 0.70 -0.75 4.58 4.81 2fj4A20 CYS 66 HB3 0.00 0.13 0.02 -0.04 2.97 3.07 2fj4A20 CYS 66 HB2 0.00 0.03 -0.09 -0.04 2.97 2.86 2fj4A20 CYS 67 H 0.00 0.01 0.00 -0.55 8.50 7.96 2fj4A20 CYS 67 HA 0.00 0.10 0.40 -0.75 4.58 4.33 2fj4A20 CYS 67 HB3 0.00 0.03 -0.02 -0.04 2.97 2.94 2fj4A20 CYS 67 HB2 0.00 0.02 0.06 -0.04 2.97 3.01 2fj4A20 GLN 68 H 0.00 0.06 -0.09 -0.55 8.47 7.90 2fj4A20 GLN 68 HA 0.00 0.09 0.20 -0.75 4.36 3.89 2fj4A20 GLN 68 HB3 0.00 0.03 0.01 -0.04 2.02 2.02 2fj4A20 GLN 68 HG3 0.00 0.02 -0.09 -0.04 2.39 2.28 2fj4A20 GLN 68 HE21 0.00 0.55 0.18 -0.04 6.97 7.66 2fj4A20 GLN 68 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65 2fj4A20 GLN 68 HB2 0.00 0.11 -0.40 -0.04 2.15 1.82 2fj4A20 GLN 68 HG2 0.00 -0.04 0.04 -0.04 2.40 2.36