============================================================================= 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 ============================================================================= 2fj4A6 LYS 32 HA 0.00 0.03 0.11 -0.75 4.32 3.71 2fj4A6 LYS 32 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 2fj4A6 LYS 32 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2fj4A6 LYS 32 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 2fj4A6 LYS 32 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2fj4A6 LYS 32 HB2 0.00 -0.06 -0.04 -0.04 1.87 1.73 2fj4A6 LYS 32 HG2 0.00 0.00 -0.00 -0.04 1.46 1.42 2fj4A6 LYS 32 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 2fj4A6 LYS 32 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2fj4A6 SER 33 H 0.00 0.26 0.08 -0.55 8.46 8.25 2fj4A6 SER 33 HA 0.00 -0.18 0.30 -0.75 4.49 3.85 2fj4A6 SER 33 HB3 0.00 0.22 0.16 -0.04 3.93 4.28 2fj4A6 SER 33 HB2 0.00 -0.03 -0.34 -0.04 3.95 3.54 2fj4A6 CYS 34 H 0.00 0.04 -0.42 -0.55 8.50 7.57 2fj4A6 CYS 34 HA 0.00 0.24 -0.22 -0.75 4.58 3.85 2fj4A6 CYS 34 HB3 0.00 0.07 -0.09 -0.04 2.97 2.91 2fj4A6 CYS 34 HB2 0.00 -0.00 0.02 -0.04 2.97 2.94 2fj4A6 CYS 35 H 0.00 0.19 -0.84 -0.55 8.50 7.31 2fj4A6 CYS 35 HA 0.00 0.14 0.72 -0.75 4.58 4.69 2fj4A6 CYS 35 HB3 0.00 -0.30 -0.00 -0.04 2.97 2.63 2fj4A6 CYS 35 HB2 0.00 0.07 -0.20 -0.04 2.97 2.80 2fj4A6 SER 36 H 0.00 0.01 0.20 -0.55 8.46 8.13 2fj4A6 SER 36 HA 0.00 0.21 0.66 -0.75 4.49 4.61 2fj4A6 SER 36 HB3 0.00 0.00 0.16 -0.04 3.93 4.05 2fj4A6 SER 36 HB2 0.00 -0.00 0.13 -0.04 3.95 4.03 2fj4A6 CYS 37 H 0.00 0.42 0.08 -0.55 8.50 8.45 2fj4A6 CYS 37 HA 0.00 0.10 -0.17 -0.75 4.58 3.75 2fj4A6 CYS 37 HB3 0.00 0.05 -0.75 -0.04 2.97 2.23 2fj4A6 CYS 37 HB2 0.00 -0.08 -0.27 -0.04 2.97 2.57 2fj4A6 CYS 38 H 0.00 0.10 -0.69 -0.55 8.50 7.36 2fj4A6 CYS 38 HA 0.00 0.22 0.73 -0.75 4.58 4.78 2fj4A6 CYS 38 HB3 0.00 0.04 -0.06 -0.04 2.97 2.90 2fj4A6 CYS 38 HB2 0.00 -0.07 -0.19 -0.04 2.97 2.67 2fj4A6 PRO 39 HA 0.00 0.23 0.65 -0.51 4.44 4.81 2fj4A6 PRO 39 HB3 0.00 0.16 0.07 -0.04 2.02 2.21 2fj4A6 PRO 39 HG3 0.00 0.16 0.03 -0.04 2.03 2.17 2fj4A6 PRO 39 HD3 0.00 0.27 0.11 -0.04 3.65 3.99 2fj4A6 PRO 39 HB2 0.00 -0.05 0.01 -0.04 2.28 2.21 2fj4A6 PRO 39 HG2 0.00 -0.19 -0.02 -0.04 2.03 1.77 2fj4A6 PRO 39 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 2fj4A6 ALA 40 H 0.00 0.26 0.19 -0.55 8.40 8.30 2fj4A6 ALA 40 HA 0.00 -0.08 0.48 -0.75 4.34 3.98 2fj4A6 ALA 40 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 2fj4A6 GLU 41 H 0.00 0.03 -0.61 -0.55 8.60 7.47 2fj4A6 GLU 41 HA 0.00 0.22 0.74 -0.75 4.29 4.50 2fj4A6 GLU 41 HB3 0.00 0.03 0.00 -0.04 1.99 1.98 2fj4A6 GLU 41 HG3 0.00 0.01 -0.15 -0.04 2.34 2.16 2fj4A6 GLU 41 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 2fj4A6 GLU 41 HG2 0.00 -0.09 -0.03 -0.04 2.34 2.18 2fj4A6 CYS 42 H 0.00 0.54 -0.04 -0.55 8.50 8.46 2fj4A6 CYS 42 HA 0.00 0.11 0.31 -0.75 4.58 4.25 2fj4A6 CYS 42 HB3 0.00 0.01 0.15 -0.04 2.97 3.09 2fj4A6 CYS 42 HB2 0.00 0.10 0.15 -0.04 2.97 3.19 2fj4A6 GLU 43 H 0.00 0.67 0.51 -0.55 8.60 9.23 2fj4A6 GLU 43 HA 0.00 0.10 0.37 -0.75 4.29 4.00 2fj4A6 GLU 43 HB3 0.00 0.04 0.00 -0.04 1.99 1.99 2fj4A6 GLU 43 HG3 0.00 0.06 0.21 -0.04 2.34 2.57 2fj4A6 GLU 43 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 2fj4A6 GLU 43 HG2 0.00 0.03 0.12 -0.04 2.34 2.45 2fj4A6 LYS 44 H 0.00 0.08 -0.46 -0.55 8.42 7.48 2fj4A6 LYS 44 HA 0.00 0.13 0.38 -0.75 4.32 4.08 2fj4A6 LYS 44 HB3 0.00 -0.01 0.00 -0.04 1.79 1.74 2fj4A6 LYS 44 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 2fj4A6 LYS 44 HD3 0.00 0.08 0.10 -0.04 1.68 1.82 2fj4A6 LYS 44 HE3 0.00 0.05 -0.13 -0.04 2.99 2.87 2fj4A6 LYS 44 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 2fj4A6 LYS 44 HG2 0.00 0.05 -0.04 -0.04 1.46 1.43 2fj4A6 LYS 44 HD2 0.00 -0.16 0.02 -0.04 1.69 1.51 2fj4A6 LYS 44 HE2 0.00 0.10 0.05 -0.04 2.99 3.10 2fj4A6 CYS 45 H 0.00 0.48 -0.06 -0.55 8.50 8.37 2fj4A6 CYS 45 HA 0.00 -0.27 0.66 -0.75 4.58 4.22 2fj4A6 CYS 45 HB3 0.00 0.08 -0.04 -0.04 2.97 2.97 2fj4A6 CYS 45 HB2 0.00 0.17 0.15 -0.04 2.97 3.25 2fj4A6 ALA 46 H 0.00 0.56 -0.13 -0.55 8.40 8.28 2fj4A6 ALA 46 HA 0.00 0.06 0.31 -0.75 4.34 3.96 2fj4A6 ALA 46 HB3 0.00 0.04 -0.07 -0.04 1.41 1.34 2fj4A6 LYS 47 H 0.00 0.08 -0.87 -0.55 8.42 7.08 2fj4A6 LYS 47 HA 0.00 0.07 0.56 -0.75 4.32 4.19 2fj4A6 LYS 47 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 2fj4A6 LYS 47 HG3 0.00 0.18 0.08 -0.04 1.46 1.69 2fj4A6 LYS 47 HD3 0.00 0.01 0.08 -0.04 1.68 1.73 2fj4A6 LYS 47 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2fj4A6 LYS 47 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 2fj4A6 LYS 47 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 2fj4A6 LYS 47 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 2fj4A6 LYS 47 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 2fj4A6 ASP 48 H 0.00 0.01 -0.01 -0.55 8.40 7.85 2fj4A6 ASP 48 HA 0.00 0.16 0.27 -0.75 4.63 4.31 2fj4A6 ASP 48 HB3 0.00 -0.07 0.00 -0.04 2.70 2.59 2fj4A6 ASP 48 HB2 0.00 0.21 -0.02 -0.04 2.71 2.86 2fj4A6 CYS 49 H 0.00 0.81 0.19 -0.55 8.50 8.95 2fj4A6 CYS 49 HA 0.00 -0.09 0.39 -0.75 4.58 4.13 2fj4A6 CYS 49 HB3 0.00 0.11 -0.06 -0.04 2.97 2.97 2fj4A6 CYS 49 HB2 0.00 0.08 0.00 -0.04 2.97 3.01 2fj4A6 VAL 50 H 0.00 0.14 -0.09 -0.55 8.24 7.74 2fj4A6 VAL 50 HA 0.00 0.13 0.15 -0.75 4.13 3.66 2fj4A6 VAL 50 HB 0.00 0.04 -0.04 -0.04 2.12 2.08 2fj4A6 VAL 50 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 2fj4A6 VAL 50 HG23 0.00 -0.03 -0.18 -0.04 0.95 0.70 2fj4A6 CYS 51 H 0.00 0.11 -0.51 -0.55 8.50 7.56 2fj4A6 CYS 51 HA 0.00 0.01 0.34 -0.75 4.58 4.17 2fj4A6 CYS 51 HB3 0.00 0.15 0.02 -0.04 2.97 3.10 2fj4A6 CYS 51 HB2 0.00 0.07 -0.06 -0.04 2.97 2.94 2fj4A6 LYS 52 H 0.00 0.69 -0.08 -0.55 8.42 8.47 2fj4A6 LYS 52 HA 0.00 0.01 0.30 -0.75 4.32 3.88 2fj4A6 LYS 52 HB3 0.00 -0.01 -0.09 -0.04 1.79 1.64 2fj4A6 LYS 52 HG3 0.00 0.29 0.14 -0.04 1.46 1.84 2fj4A6 LYS 52 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 2fj4A6 LYS 52 HE3 0.00 0.09 -0.19 -0.04 2.99 2.84 2fj4A6 LYS 52 HB2 0.00 -0.01 0.02 -0.04 1.87 1.83 2fj4A6 LYS 52 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 2fj4A6 LYS 52 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2fj4A6 LYS 52 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.84 2fj4A6 GLY 53 H 0.00 0.16 -0.27 -0.55 8.43 7.78 2fj4A6 GLY 53 HA2 0.00 0.13 0.29 -0.51 4.01 3.92 2fj4A6 GLY 53 HA3 0.00 -0.02 0.30 -0.51 4.01 3.78 2fj4A6 GLY 54 H 0.00 0.68 -0.18 -0.55 8.43 8.38 2fj4A6 GLY 54 HA2 0.00 -0.12 0.26 -0.51 4.01 3.64 2fj4A6 GLY 54 HA3 0.00 0.08 0.24 -0.51 4.01 3.82 2fj4A6 GLU 55 H 0.00 0.02 -0.33 -0.55 8.60 7.74 2fj4A6 GLU 55 HA 0.00 0.23 0.69 -0.75 4.29 4.45 2fj4A6 GLU 55 HB3 0.00 -0.04 0.07 -0.04 1.99 1.99 2fj4A6 GLU 55 HG3 0.00 0.07 0.05 -0.04 2.34 2.42 2fj4A6 GLU 55 HB2 0.00 0.11 -0.00 -0.04 2.09 2.16 2fj4A6 GLU 55 HG2 0.00 0.06 0.10 -0.04 2.34 2.45 2fj4A6 ALA 56 H 0.00 0.18 0.05 -0.55 8.40 8.08 2fj4A6 ALA 56 HA 0.00 0.14 0.51 -0.75 4.34 4.23 2fj4A6 ALA 56 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 2fj4A6 ALA 57 H 0.00 0.40 -1.01 -0.55 8.40 7.25 2fj4A6 ALA 57 HA 0.00 0.13 0.58 -0.75 4.34 4.30 2fj4A6 ALA 57 HB3 0.00 -0.02 0.00 -0.04 1.41 1.35 2fj4A6 GLU 58 H 0.00 0.13 -0.01 -0.55 8.60 8.17 2fj4A6 GLU 58 HA 0.00 -0.04 0.40 -0.75 4.29 3.90 2fj4A6 GLU 58 HB3 0.00 0.07 0.38 -0.04 1.99 2.39 2fj4A6 GLU 58 HG3 0.00 -0.02 0.11 -0.04 2.34 2.38 2fj4A6 GLU 58 HB2 0.00 0.05 -0.23 -0.04 2.09 1.87 2fj4A6 GLU 58 HG2 0.00 -0.17 0.04 -0.04 2.34 2.17 2fj4A6 ALA 59 H 0.00 -0.01 0.16 -0.55 8.40 8.01 2fj4A6 ALA 59 HA 0.00 0.15 0.73 -0.75 4.34 4.47 2fj4A6 ALA 59 HB3 0.00 0.06 -0.04 -0.04 1.41 1.39 2fj4A6 GLU 60 H 0.00 0.03 0.21 -0.55 8.60 8.29 2fj4A6 GLU 60 HA 0.00 0.19 0.49 -0.75 4.29 4.21 2fj4A6 GLU 60 HB3 0.00 0.09 0.06 -0.04 1.99 2.10 2fj4A6 GLU 60 HG3 0.00 -0.10 -0.02 -0.04 2.34 2.19 2fj4A6 GLU 60 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 2fj4A6 GLU 60 HG2 0.00 0.09 -0.04 -0.04 2.34 2.35 2fj4A6 ALA 61 H 0.00 -0.05 -0.00 -0.55 8.40 7.80 2fj4A6 ALA 61 HA 0.00 0.15 0.19 -0.75 4.34 3.93 2fj4A6 ALA 61 HB3 0.00 0.04 0.17 -0.04 1.41 1.58 2fj4A6 GLU 62 H 0.00 0.47 -0.32 -0.55 8.60 8.20 2fj4A6 GLU 62 HA 0.00 0.12 0.19 -0.75 4.29 3.85 2fj4A6 GLU 62 HB3 0.00 -0.00 0.04 -0.04 1.99 1.98 2fj4A6 GLU 62 HG3 0.00 -0.11 -0.41 -0.04 2.34 1.78 2fj4A6 GLU 62 HB2 0.00 0.11 -0.17 -0.04 2.09 1.99 2fj4A6 GLU 62 HG2 0.00 0.08 -0.02 -0.04 2.34 2.36 2fj4A6 LYS 63 H 0.00 0.40 -0.76 -0.55 8.42 7.51 2fj4A6 LYS 63 HA 0.00 0.21 0.56 -0.75 4.32 4.33 2fj4A6 LYS 63 HB3 0.00 0.13 -0.03 -0.04 1.79 1.85 2fj4A6 LYS 63 HG3 0.00 0.19 0.04 -0.04 1.46 1.65 2fj4A6 LYS 63 HD3 0.00 -0.03 -0.09 -0.04 1.68 1.52 2fj4A6 LYS 63 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2fj4A6 LYS 63 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 2fj4A6 LYS 63 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 2fj4A6 LYS 63 HD2 0.00 0.04 -0.40 -0.04 1.69 1.30 2fj4A6 LYS 63 HE2 0.00 -0.05 -0.07 -0.04 2.99 2.83 2fj4A6 CYS 64 H 0.00 0.19 0.09 -0.55 8.50 8.23 2fj4A6 CYS 64 HA 0.00 0.19 0.73 -0.75 4.58 4.74 2fj4A6 CYS 64 HB3 0.00 -0.06 -0.23 -0.04 2.97 2.65 2fj4A6 CYS 64 HB2 0.00 0.30 0.20 -0.04 2.97 3.42 2fj4A6 SER 65 H 0.00 0.46 0.17 -0.55 8.46 8.54 2fj4A6 SER 65 HA 0.00 0.13 0.70 -0.75 4.49 4.57 2fj4A6 SER 65 HB3 0.00 0.05 -0.22 -0.04 3.93 3.72 2fj4A6 SER 65 HB2 0.00 0.00 0.15 -0.04 3.95 4.06 2fj4A6 CYS 66 H 0.00 0.02 -0.09 -0.55 8.50 7.88 2fj4A6 CYS 66 HA 0.00 0.26 0.78 -0.75 4.58 4.87 2fj4A6 CYS 66 HB3 0.00 0.12 0.06 -0.04 2.97 3.12 2fj4A6 CYS 66 HB2 0.00 0.01 -0.02 -0.04 2.97 2.92 2fj4A6 CYS 67 H 0.00 0.07 0.04 -0.55 8.50 8.06 2fj4A6 CYS 67 HA 0.00 0.08 0.20 -0.75 4.58 4.11 2fj4A6 CYS 67 HB3 0.00 0.01 0.14 -0.04 2.97 3.08 2fj4A6 CYS 67 HB2 0.00 0.04 -0.00 -0.04 2.97 2.97 2fj4A6 GLN 68 H 0.00 0.51 -0.68 -0.55 8.47 7.76 2fj4A6 GLN 68 HA 0.00 0.16 0.37 -0.75 4.36 4.13 2fj4A6 GLN 68 HB3 0.00 0.02 0.01 -0.04 2.02 2.02 2fj4A6 GLN 68 HG3 0.00 -0.17 -0.23 -0.04 2.39 1.95 2fj4A6 GLN 68 HE21 0.00 0.60 0.20 -0.04 6.97 7.73 2fj4A6 GLN 68 HE22 0.00 -0.06 -0.00 -0.04 7.69 7.59 2fj4A6 GLN 68 HB2 0.00 0.06 -0.05 -0.04 2.15 2.12 2fj4A6 GLN 68 HG2 0.00 0.02 -0.13 -0.04 2.40 2.25