============================================================================= 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 ============================================================================= 2fj4A3 LYS 32 HA 0.00 0.04 0.11 -0.75 4.32 3.72 2fj4A3 LYS 32 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 2fj4A3 LYS 32 HG3 0.00 0.04 -0.02 -0.04 1.46 1.44 2fj4A3 LYS 32 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2fj4A3 LYS 32 HE3 0.00 -0.00 0.02 -0.04 2.99 2.96 2fj4A3 LYS 32 HB2 0.00 -0.07 -0.05 -0.04 1.87 1.71 2fj4A3 LYS 32 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 2fj4A3 LYS 32 HD2 0.00 0.03 0.01 -0.04 1.69 1.68 2fj4A3 LYS 32 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2fj4A3 SER 33 H 0.00 0.26 0.02 -0.55 8.46 8.20 2fj4A3 SER 33 HA 0.00 -0.17 0.23 -0.75 4.49 3.79 2fj4A3 SER 33 HB3 0.00 0.24 0.17 -0.04 3.93 4.29 2fj4A3 SER 33 HB2 0.00 -0.03 -0.36 -0.04 3.95 3.52 2fj4A3 CYS 34 H 0.00 0.03 -0.48 -0.55 8.50 7.50 2fj4A3 CYS 34 HA 0.00 0.23 -0.18 -0.75 4.58 3.87 2fj4A3 CYS 34 HB3 0.00 0.07 -0.10 -0.04 2.97 2.90 2fj4A3 CYS 34 HB2 0.00 0.01 0.01 -0.04 2.97 2.95 2fj4A3 CYS 35 H 0.00 0.23 -0.84 -0.55 8.50 7.34 2fj4A3 CYS 35 HA 0.00 0.16 0.67 -0.75 4.58 4.65 2fj4A3 CYS 35 HB3 0.00 -0.29 0.05 -0.04 2.97 2.69 2fj4A3 CYS 35 HB2 0.00 0.04 -0.21 -0.04 2.97 2.76 2fj4A3 SER 36 H 0.00 -0.04 0.20 -0.55 8.46 8.08 2fj4A3 SER 36 HA 0.00 0.15 0.38 -0.75 4.49 4.27 2fj4A3 SER 36 HB3 0.00 0.08 0.25 -0.04 3.93 4.22 2fj4A3 SER 36 HB2 0.00 0.01 0.03 -0.04 3.95 3.94 2fj4A3 CYS 37 H 0.00 0.49 0.15 -0.55 8.50 8.60 2fj4A3 CYS 37 HA 0.00 0.09 -0.04 -0.75 4.58 3.87 2fj4A3 CYS 37 HB3 0.00 0.09 -0.65 -0.04 2.97 2.37 2fj4A3 CYS 37 HB2 0.00 -0.15 -0.23 -0.04 2.97 2.55 2fj4A3 CYS 38 H 0.00 0.10 -0.57 -0.55 8.50 7.49 2fj4A3 CYS 38 HA 0.00 0.21 0.71 -0.75 4.58 4.75 2fj4A3 CYS 38 HB3 0.00 0.03 -0.07 -0.04 2.97 2.89 2fj4A3 CYS 38 HB2 0.00 -0.05 -0.19 -0.04 2.97 2.69 2fj4A3 PRO 39 HA 0.00 0.24 0.61 -0.51 4.44 4.77 2fj4A3 PRO 39 HB3 0.00 0.17 0.05 -0.04 2.02 2.19 2fj4A3 PRO 39 HG3 0.00 0.17 0.01 -0.04 2.03 2.17 2fj4A3 PRO 39 HD3 0.00 0.28 0.09 -0.04 3.65 3.98 2fj4A3 PRO 39 HB2 0.00 -0.02 0.00 -0.04 2.28 2.22 2fj4A3 PRO 39 HG2 0.00 -0.19 -0.03 -0.04 2.03 1.77 2fj4A3 PRO 39 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 2fj4A3 ALA 40 H 0.00 0.27 0.18 -0.55 8.40 8.30 2fj4A3 ALA 40 HA 0.00 -0.08 0.47 -0.75 4.34 3.98 2fj4A3 ALA 40 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2fj4A3 GLU 41 H 0.00 0.01 -0.65 -0.55 8.60 7.41 2fj4A3 GLU 41 HA 0.00 0.24 0.78 -0.75 4.29 4.55 2fj4A3 GLU 41 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 2fj4A3 GLU 41 HG3 0.00 -0.00 -0.15 -0.04 2.34 2.15 2fj4A3 GLU 41 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 2fj4A3 GLU 41 HG2 0.00 -0.09 -0.05 -0.04 2.34 2.16 2fj4A3 CYS 42 H 0.00 0.55 0.02 -0.55 8.50 8.53 2fj4A3 CYS 42 HA 0.00 0.10 0.27 -0.75 4.58 4.20 2fj4A3 CYS 42 HB3 0.00 -0.00 0.16 -0.04 2.97 3.08 2fj4A3 CYS 42 HB2 0.00 0.11 0.15 -0.04 2.97 3.18 2fj4A3 GLU 43 H 0.00 0.76 0.56 -0.55 8.60 9.37 2fj4A3 GLU 43 HA 0.00 0.10 0.38 -0.75 4.29 4.02 2fj4A3 GLU 43 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 2fj4A3 GLU 43 HG3 0.00 0.04 0.21 -0.04 2.34 2.55 2fj4A3 GLU 43 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 2fj4A3 GLU 43 HG2 0.00 0.05 0.11 -0.04 2.34 2.46 2fj4A3 LYS 44 H 0.00 0.07 -0.40 -0.55 8.42 7.53 2fj4A3 LYS 44 HA 0.00 0.13 0.36 -0.75 4.32 4.06 2fj4A3 LYS 44 HB3 0.00 -0.00 -0.01 -0.04 1.79 1.74 2fj4A3 LYS 44 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2fj4A3 LYS 44 HD3 0.00 -0.02 0.11 -0.04 1.68 1.73 2fj4A3 LYS 44 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 2fj4A3 LYS 44 HB2 0.00 -0.08 0.07 -0.04 1.87 1.82 2fj4A3 LYS 44 HG2 0.00 0.07 0.02 -0.04 1.46 1.51 2fj4A3 LYS 44 HD2 0.00 -0.16 0.02 -0.04 1.69 1.52 2fj4A3 LYS 44 HE2 0.00 0.02 0.07 -0.04 2.99 3.04 2fj4A3 CYS 45 H 0.00 0.46 -0.03 -0.55 8.50 8.38 2fj4A3 CYS 45 HA 0.00 -0.19 0.60 -0.75 4.58 4.24 2fj4A3 CYS 45 HB3 0.00 0.08 -0.06 -0.04 2.97 2.95 2fj4A3 CYS 45 HB2 0.00 0.17 0.16 -0.04 2.97 3.26 2fj4A3 ALA 46 H 0.00 0.62 -0.13 -0.55 8.40 8.35 2fj4A3 ALA 46 HA 0.00 0.07 0.20 -0.75 4.34 3.85 2fj4A3 ALA 46 HB3 0.00 0.03 -0.14 -0.04 1.41 1.26 2fj4A3 LYS 47 H 0.00 0.09 -0.85 -0.55 8.42 7.11 2fj4A3 LYS 47 HA 0.00 0.06 0.54 -0.75 4.32 4.16 2fj4A3 LYS 47 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 2fj4A3 LYS 47 HG3 0.00 0.20 0.04 -0.04 1.46 1.66 2fj4A3 LYS 47 HD3 0.00 -0.04 0.00 -0.04 1.68 1.61 2fj4A3 LYS 47 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 2fj4A3 LYS 47 HB2 0.00 0.08 0.08 -0.04 1.87 1.99 2fj4A3 LYS 47 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 2fj4A3 LYS 47 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 2fj4A3 LYS 47 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 2fj4A3 ASP 48 H 0.00 0.18 0.04 -0.55 8.40 8.08 2fj4A3 ASP 48 HA 0.00 0.14 0.42 -0.75 4.63 4.44 2fj4A3 ASP 48 HB3 0.00 -0.06 -0.02 -0.04 2.70 2.58 2fj4A3 ASP 48 HB2 0.00 0.19 -0.20 -0.04 2.71 2.65 2fj4A3 CYS 49 H 0.00 0.74 0.23 -0.55 8.50 8.92 2fj4A3 CYS 49 HA 0.00 -0.11 0.35 -0.75 4.58 4.07 2fj4A3 CYS 49 HB3 0.00 0.10 -0.08 -0.04 2.97 2.95 2fj4A3 CYS 49 HB2 0.00 0.08 -0.00 -0.04 2.97 3.01 2fj4A3 VAL 50 H 0.00 0.16 -0.19 -0.55 8.24 7.66 2fj4A3 VAL 50 HA 0.00 0.13 0.28 -0.75 4.13 3.79 2fj4A3 VAL 50 HB 0.00 0.01 -0.19 -0.04 2.12 1.90 2fj4A3 VAL 50 HG13 0.00 0.05 -0.12 -0.04 0.97 0.86 2fj4A3 VAL 50 HG23 0.00 -0.09 -0.21 -0.04 0.95 0.61 2fj4A3 CYS 51 H 0.00 0.30 -0.13 -0.55 8.50 8.12 2fj4A3 CYS 51 HA 0.00 0.02 0.44 -0.75 4.58 4.29 2fj4A3 CYS 51 HB3 0.00 0.04 0.07 -0.04 2.97 3.03 2fj4A3 CYS 51 HB2 0.00 0.14 -0.07 -0.04 2.97 3.00 2fj4A3 LYS 52 H 0.00 0.64 -0.04 -0.55 8.42 8.47 2fj4A3 LYS 52 HA 0.00 0.05 0.35 -0.75 4.32 3.97 2fj4A3 LYS 52 HB3 0.00 -0.00 -0.08 -0.04 1.79 1.66 2fj4A3 LYS 52 HG3 0.00 0.20 -0.02 -0.04 1.46 1.60 2fj4A3 LYS 52 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.54 2fj4A3 LYS 52 HE3 0.00 0.09 -0.18 -0.04 2.99 2.86 2fj4A3 LYS 52 HB2 0.00 0.00 -0.08 -0.04 1.87 1.75 2fj4A3 LYS 52 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 2fj4A3 LYS 52 HD2 0.00 0.01 -0.06 -0.04 1.69 1.61 2fj4A3 LYS 52 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 2fj4A3 GLY 53 H 0.00 0.43 0.65 -0.55 8.43 8.97 2fj4A3 GLY 53 HA2 0.00 0.19 0.77 -0.51 4.01 4.46 2fj4A3 GLY 53 HA3 0.00 -0.05 0.38 -0.51 4.01 3.82 2fj4A3 GLY 54 H 0.00 0.56 0.19 -0.55 8.43 8.64 2fj4A3 GLY 54 HA2 0.00 -0.06 0.30 -0.51 4.01 3.75 2fj4A3 GLY 54 HA3 0.00 0.09 0.29 -0.51 4.01 3.88 2fj4A3 GLU 55 H 0.00 0.01 -0.38 -0.55 8.60 7.69 2fj4A3 GLU 55 HA 0.00 0.19 0.18 -0.75 4.29 3.90 2fj4A3 GLU 55 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 2fj4A3 GLU 55 HG3 0.00 -0.12 -0.15 -0.04 2.34 2.03 2fj4A3 GLU 55 HB2 0.00 -0.08 0.11 -0.04 2.09 2.08 2fj4A3 GLU 55 HG2 0.00 0.11 -0.04 -0.04 2.34 2.37 2fj4A3 ALA 56 H 0.00 0.11 0.01 -0.55 8.40 7.98 2fj4A3 ALA 56 HA 0.00 0.15 0.61 -0.75 4.34 4.35 2fj4A3 ALA 56 HB3 0.00 0.01 0.16 -0.04 1.41 1.53 2fj4A3 ALA 57 H 0.00 0.71 -0.63 -0.55 8.40 7.93 2fj4A3 ALA 57 HA 0.00 0.11 0.52 -0.75 4.34 4.21 2fj4A3 ALA 57 HB3 0.00 0.00 -0.20 -0.04 1.41 1.18 2fj4A3 GLU 58 H 0.00 0.18 0.10 -0.55 8.60 8.33 2fj4A3 GLU 58 HA 0.00 0.06 0.74 -0.75 4.29 4.33 2fj4A3 GLU 58 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 2fj4A3 GLU 58 HG3 0.00 -0.05 -0.38 -0.04 2.34 1.86 2fj4A3 GLU 58 HB2 0.00 -0.09 0.03 -0.04 2.09 1.99 2fj4A3 GLU 58 HG2 0.00 0.12 0.02 -0.04 2.34 2.44 2fj4A3 ALA 59 H 0.00 -0.05 0.16 -0.55 8.40 7.97 2fj4A3 ALA 59 HA 0.00 0.04 0.54 -0.75 4.34 4.17 2fj4A3 ALA 59 HB3 0.00 0.08 -0.01 -0.04 1.41 1.44 2fj4A3 GLU 60 H 0.00 0.19 0.20 -0.55 8.60 8.44 2fj4A3 GLU 60 HA 0.00 0.16 0.47 -0.75 4.29 4.16 2fj4A3 GLU 60 HB3 0.00 0.08 0.06 -0.04 1.99 2.09 2fj4A3 GLU 60 HG3 0.00 -0.03 0.06 -0.04 2.34 2.34 2fj4A3 GLU 60 HB2 0.00 -0.00 0.15 -0.04 2.09 2.20 2fj4A3 GLU 60 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 2fj4A3 ALA 61 H 0.00 -0.07 0.02 -0.55 8.40 7.80 2fj4A3 ALA 61 HA 0.00 0.12 0.19 -0.75 4.34 3.89 2fj4A3 ALA 61 HB3 0.00 0.04 0.19 -0.04 1.41 1.59 2fj4A3 GLU 62 H 0.00 0.59 -0.19 -0.55 8.60 8.45 2fj4A3 GLU 62 HA 0.00 0.16 0.32 -0.75 4.29 4.01 2fj4A3 GLU 62 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 2fj4A3 GLU 62 HG3 0.00 -0.10 -0.41 -0.04 2.34 1.79 2fj4A3 GLU 62 HB2 0.00 0.10 -0.14 -0.04 2.09 2.01 2fj4A3 GLU 62 HG2 0.00 0.10 -0.01 -0.04 2.34 2.39 2fj4A3 LYS 63 H 0.00 0.43 -0.71 -0.55 8.42 7.59 2fj4A3 LYS 63 HA 0.00 0.21 0.60 -0.75 4.32 4.38 2fj4A3 LYS 63 HB3 0.00 0.15 -0.03 -0.04 1.79 1.87 2fj4A3 LYS 63 HG3 0.00 0.19 0.06 -0.04 1.46 1.66 2fj4A3 LYS 63 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 2fj4A3 LYS 63 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2fj4A3 LYS 63 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 2fj4A3 LYS 63 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.31 2fj4A3 LYS 63 HD2 0.00 0.05 -0.33 -0.04 1.69 1.37 2fj4A3 LYS 63 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.86 2fj4A3 CYS 64 H 0.00 0.14 0.09 -0.55 8.50 8.18 2fj4A3 CYS 64 HA 0.00 0.23 0.69 -0.75 4.58 4.75 2fj4A3 CYS 64 HB3 0.00 0.03 -0.14 -0.04 2.97 2.82 2fj4A3 CYS 64 HB2 0.00 -0.02 0.12 -0.04 2.97 3.03 2fj4A3 SER 65 H 0.00 0.13 0.05 -0.55 8.46 8.09 2fj4A3 SER 65 HA 0.00 0.13 0.56 -0.75 4.49 4.43 2fj4A3 SER 65 HB3 0.00 0.05 0.15 -0.04 3.93 4.09 2fj4A3 SER 65 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 2fj4A3 CYS 66 H 0.00 -0.08 -0.01 -0.55 8.50 7.86 2fj4A3 CYS 66 HA 0.00 0.27 0.56 -0.75 4.58 4.66 2fj4A3 CYS 66 HB3 0.00 0.15 0.08 -0.04 2.97 3.16 2fj4A3 CYS 66 HB2 0.00 0.05 -0.04 -0.04 2.97 2.94 2fj4A3 CYS 67 H 0.00 0.03 0.08 -0.55 8.50 8.06 2fj4A3 CYS 67 HA 0.00 0.12 0.28 -0.75 4.58 4.23 2fj4A3 CYS 67 HB3 0.00 0.04 -0.02 -0.04 2.97 2.94 2fj4A3 CYS 67 HB2 0.00 0.00 -0.01 -0.04 2.97 2.92 2fj4A3 GLN 68 H 0.00 -0.08 -0.36 -0.55 8.47 7.49 2fj4A3 GLN 68 HA 0.00 0.09 0.13 -0.75 4.36 3.82 2fj4A3 GLN 68 HB3 0.00 -0.00 -0.00 -0.04 2.02 1.98 2fj4A3 GLN 68 HG3 0.00 0.07 -0.14 -0.04 2.39 2.28 2fj4A3 GLN 68 HE21 0.00 0.53 0.23 -0.04 6.97 7.69 2fj4A3 GLN 68 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 2fj4A3 GLN 68 HB2 0.00 0.07 0.02 -0.04 2.15 2.20 2fj4A3 GLN 68 HG2 0.00 -0.23 -0.18 -0.04 2.40 1.95