============================================================================= 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 ============================================================================= 2fj5A4 LYS 32 HA 0.00 -0.09 0.32 -0.75 4.32 3.80 2fj5A4 LYS 32 HB3 0.00 -0.04 0.12 -0.04 1.79 1.82 2fj5A4 LYS 32 HG3 0.00 0.01 0.10 -0.04 1.46 1.53 2fj5A4 LYS 32 HD3 0.00 -0.08 -0.17 -0.04 1.68 1.39 2fj5A4 LYS 32 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.87 2fj5A4 LYS 32 HB2 0.00 0.10 0.15 -0.04 1.87 2.07 2fj5A4 LYS 32 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 2fj5A4 LYS 32 HD2 0.00 -0.03 -0.56 -0.04 1.69 1.06 2fj5A4 LYS 32 HE2 0.00 -0.06 -0.14 -0.04 2.99 2.76 2fj5A4 SER 33 H 0.00 0.10 -0.08 -0.55 8.46 7.93 2fj5A4 SER 33 HA 0.00 0.21 0.52 -0.75 4.49 4.47 2fj5A4 SER 33 HB3 0.00 -0.08 -0.19 -0.04 3.93 3.61 2fj5A4 SER 33 HB2 0.00 0.18 -0.01 -0.04 3.95 4.09 2fj5A4 CYS 34 H 0.00 -0.05 0.06 -0.55 8.50 7.96 2fj5A4 CYS 34 HA 0.00 0.22 0.58 -0.75 4.58 4.63 2fj5A4 CYS 34 HB3 0.00 0.12 -0.06 -0.04 2.97 2.99 2fj5A4 CYS 34 HB2 0.00 0.01 0.13 -0.04 2.97 3.07 2fj5A4 CYS 35 H 0.00 0.37 -0.03 -0.55 8.50 8.29 2fj5A4 CYS 35 HA 0.00 0.13 0.41 -0.75 4.58 4.36 2fj5A4 CYS 35 HB3 0.00 -0.19 -0.04 -0.04 2.97 2.69 2fj5A4 CYS 35 HB2 0.00 -0.18 -0.18 -0.04 2.97 2.57 2fj5A4 SER 36 H 0.00 0.63 0.26 -0.55 8.46 8.80 2fj5A4 SER 36 HA 0.00 0.25 0.40 -0.75 4.49 4.39 2fj5A4 SER 36 HB3 0.00 0.22 0.07 -0.04 3.93 4.19 2fj5A4 SER 36 HB2 0.00 0.11 0.23 -0.04 3.95 4.25 2fj5A4 CYS 37 H 0.00 0.10 -0.03 -0.55 8.50 8.02 2fj5A4 CYS 37 HA 0.00 0.11 0.30 -0.75 4.58 4.24 2fj5A4 CYS 37 HB3 0.00 0.12 -0.12 -0.04 2.97 2.92 2fj5A4 CYS 37 HB2 0.00 -0.17 0.15 -0.04 2.97 2.91 2fj5A4 CYS 38 H 0.00 0.37 -0.04 -0.55 8.50 8.28 2fj5A4 CYS 38 HA 0.00 0.20 0.50 -0.75 4.58 4.53 2fj5A4 CYS 38 HB3 0.00 0.06 -0.09 -0.04 2.97 2.90 2fj5A4 CYS 38 HB2 0.00 -0.03 0.03 -0.04 2.97 2.93 2fj5A4 PRO 39 HA 0.00 0.21 0.08 -0.51 4.44 4.22 2fj5A4 PRO 39 HB3 0.00 0.15 0.08 -0.04 2.02 2.21 2fj5A4 PRO 39 HG3 0.00 0.19 0.06 -0.04 2.03 2.23 2fj5A4 PRO 39 HD3 0.00 0.25 0.19 -0.04 3.65 4.06 2fj5A4 PRO 39 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 2fj5A4 PRO 39 HG2 0.00 -0.31 0.13 -0.04 2.03 1.80 2fj5A4 PRO 39 HD2 0.00 -0.02 0.15 -0.04 3.68 3.76 2fj5A4 ALA 40 H 0.00 -0.16 0.07 -0.55 8.40 7.76 2fj5A4 ALA 40 HA 0.00 0.10 0.38 -0.75 4.34 4.06 2fj5A4 ALA 40 HB3 0.00 0.11 -0.05 -0.04 1.41 1.43 2fj5A4 GLU 41 H 0.00 0.09 0.11 -0.55 8.60 8.26 2fj5A4 GLU 41 HA 0.00 0.28 0.66 -0.75 4.29 4.47 2fj5A4 GLU 41 HB3 0.00 0.05 0.14 -0.04 1.99 2.14 2fj5A4 GLU 41 HG3 0.00 -0.06 -0.23 -0.04 2.34 2.01 2fj5A4 GLU 41 HB2 0.00 -0.00 0.06 -0.04 2.09 2.10 2fj5A4 GLU 41 HG2 0.00 0.12 -0.16 -0.04 2.34 2.25 2fj5A4 CYS 42 H 0.00 -0.04 -0.08 -0.55 8.50 7.83 2fj5A4 CYS 42 HA 0.00 0.16 0.52 -0.75 4.58 4.51 2fj5A4 CYS 42 HB3 0.00 0.09 0.10 -0.04 2.97 3.11 2fj5A4 CYS 42 HB2 0.00 -0.08 0.05 -0.04 2.97 2.90 2fj5A4 GLU 43 H 0.00 0.37 0.40 -0.55 8.60 8.82 2fj5A4 GLU 43 HA 0.00 0.12 0.28 -0.75 4.29 3.93 2fj5A4 GLU 43 HB3 0.00 0.06 0.06 -0.04 1.99 2.07 2fj5A4 GLU 43 HG3 0.00 -0.04 0.18 -0.04 2.34 2.44 2fj5A4 GLU 43 HB2 0.00 0.02 -0.08 -0.04 2.09 1.99 2fj5A4 GLU 43 HG2 0.00 0.06 0.11 -0.04 2.34 2.47 2fj5A4 LYS 44 H 0.00 -0.06 -0.87 -0.55 8.42 6.93 2fj5A4 LYS 44 HA 0.00 0.22 0.66 -0.75 4.32 4.45 2fj5A4 LYS 44 HB3 0.00 0.07 0.02 -0.04 1.79 1.84 2fj5A4 LYS 44 HG3 0.00 0.04 -0.03 -0.04 1.46 1.43 2fj5A4 LYS 44 HD3 0.00 -0.06 0.11 -0.04 1.68 1.69 2fj5A4 LYS 44 HE3 0.00 0.14 0.12 -0.04 2.99 3.21 2fj5A4 LYS 44 HB2 0.00 -0.13 0.08 -0.04 1.87 1.77 2fj5A4 LYS 44 HG2 0.00 0.18 0.08 -0.04 1.46 1.68 2fj5A4 LYS 44 HD2 0.00 -0.23 -0.01 -0.04 1.69 1.41 2fj5A4 LYS 44 HE2 0.00 -0.01 0.10 -0.04 2.99 3.03 2fj5A4 CYS 45 H 0.00 0.46 0.04 -0.55 8.50 8.46 2fj5A4 CYS 45 HA 0.00 -0.28 0.53 -0.75 4.58 4.07 2fj5A4 CYS 45 HB3 0.00 0.11 -0.01 -0.04 2.97 3.03 2fj5A4 CYS 45 HB2 0.00 0.07 0.10 -0.04 2.97 3.10 2fj5A4 ALA 46 H 0.00 0.35 -0.35 -0.55 8.40 7.86 2fj5A4 ALA 46 HA 0.00 0.06 0.21 -0.75 4.34 3.86 2fj5A4 ALA 46 HB3 0.00 0.04 -0.06 -0.04 1.41 1.35 2fj5A4 LYS 47 H 0.00 0.16 -0.93 -0.55 8.42 7.09 2fj5A4 LYS 47 HA 0.00 0.14 0.77 -0.75 4.32 4.48 2fj5A4 LYS 47 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 2fj5A4 LYS 47 HG3 0.00 0.10 0.15 -0.04 1.46 1.67 2fj5A4 LYS 47 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2fj5A4 LYS 47 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2fj5A4 LYS 47 HB2 0.00 -0.04 0.14 -0.04 1.87 1.93 2fj5A4 LYS 47 HG2 0.00 0.00 -0.10 -0.04 1.46 1.32 2fj5A4 LYS 47 HD2 0.00 -0.03 0.04 -0.04 1.69 1.65 2fj5A4 LYS 47 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.87 2fj5A4 ASP 48 H 0.00 0.11 0.03 -0.55 8.40 8.00 2fj5A4 ASP 48 HA 0.00 0.16 0.53 -0.75 4.63 4.57 2fj5A4 ASP 48 HB3 0.00 -0.04 -0.02 -0.04 2.70 2.60 2fj5A4 ASP 48 HB2 0.00 0.13 -0.25 -0.04 2.71 2.55 2fj5A4 CYS 49 H 0.00 0.73 0.20 -0.55 8.50 8.89 2fj5A4 CYS 49 HA 0.00 -0.09 0.40 -0.75 4.58 4.14 2fj5A4 CYS 49 HB3 0.00 0.11 -0.06 -0.04 2.97 2.98 2fj5A4 CYS 49 HB2 0.00 0.11 0.01 -0.04 2.97 3.05 2fj5A4 VAL 50 H 0.00 0.11 -0.31 -0.55 8.24 7.49 2fj5A4 VAL 50 HA 0.00 0.20 -0.00 -0.75 4.13 3.58 2fj5A4 VAL 50 HB 0.00 0.08 -0.14 -0.04 2.12 2.02 2fj5A4 VAL 50 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 2fj5A4 VAL 50 HG23 0.00 -0.03 -0.30 -0.04 0.95 0.58 2fj5A4 CYS 51 H 0.00 0.18 -0.33 -0.55 8.50 7.80 2fj5A4 CYS 51 HA 0.00 0.11 0.61 -0.75 4.58 4.54 2fj5A4 CYS 51 HB3 0.00 0.07 0.12 -0.04 2.97 3.12 2fj5A4 CYS 51 HB2 0.00 -0.09 0.17 -0.04 2.97 3.01 2fj5A4 LYS 52 H 0.00 0.73 0.21 -0.55 8.42 8.80 2fj5A4 LYS 52 HA 0.00 -0.00 0.28 -0.75 4.32 3.84 2fj5A4 LYS 52 HB3 0.00 -0.05 0.15 -0.04 1.79 1.85 2fj5A4 LYS 52 HG3 0.00 -0.01 -0.46 -0.04 1.46 0.95 2fj5A4 LYS 52 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 2fj5A4 LYS 52 HE3 0.00 -0.07 -0.22 -0.04 2.99 2.66 2fj5A4 LYS 52 HB2 0.00 0.19 0.27 -0.04 1.87 2.28 2fj5A4 LYS 52 HG2 0.00 0.00 -0.06 -0.04 1.46 1.37 2fj5A4 LYS 52 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 2fj5A4 LYS 52 HE2 0.00 -0.08 -0.07 -0.04 2.99 2.80 2fj5A4 GLY 53 H 0.00 0.03 -0.19 -0.55 8.43 7.72 2fj5A4 GLY 53 HA2 0.00 0.15 0.19 -0.51 4.01 3.85 2fj5A4 GLY 53 HA3 0.00 0.07 -0.13 -0.51 4.01 3.44 2fj5A4 GLY 54 H 0.00 0.08 -0.31 -0.55 8.43 7.66 2fj5A4 GLY 54 HA2 0.00 0.05 0.26 -0.51 4.01 3.80 2fj5A4 GLY 54 HA3 0.00 0.18 0.33 -0.51 4.01 4.01 2fj5A4 GLU 55 H 0.00 0.63 -0.29 -0.55 8.60 8.40 2fj5A4 GLU 55 HA 0.00 0.17 0.73 -0.75 4.29 4.43 2fj5A4 GLU 55 HB3 0.00 0.05 0.03 -0.04 1.99 2.02 2fj5A4 GLU 55 HG3 0.00 -0.03 0.06 -0.04 2.34 2.32 2fj5A4 GLU 55 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 2fj5A4 GLU 55 HG2 0.00 0.19 0.19 -0.04 2.34 2.68 2fj5A4 ALA 56 H 0.00 0.31 -0.07 -0.55 8.40 8.10 2fj5A4 ALA 56 HA 0.00 0.15 0.29 -0.75 4.34 4.03 2fj5A4 ALA 56 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2fj5A4 ALA 57 H 0.00 0.69 -0.49 -0.55 8.40 8.06 2fj5A4 ALA 57 HA 0.00 0.07 0.73 -0.75 4.34 4.38 2fj5A4 ALA 57 HB3 0.00 0.03 -0.07 -0.04 1.41 1.34 2fj5A4 GLU 58 H 0.00 0.29 0.03 -0.55 8.60 8.38 2fj5A4 GLU 58 HA 0.00 0.01 0.57 -0.75 4.29 4.12 2fj5A4 GLU 58 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 2fj5A4 GLU 58 HG3 0.00 0.04 0.11 -0.04 2.34 2.45 2fj5A4 GLU 58 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 2fj5A4 GLU 58 HG2 0.00 -0.02 0.12 -0.04 2.34 2.40 2fj5A4 ALA 59 H 0.00 0.42 -0.41 -0.55 8.40 7.86 2fj5A4 ALA 59 HA 0.00 0.14 0.20 -0.75 4.34 3.92 2fj5A4 ALA 59 HB3 0.00 0.02 -0.23 -0.04 1.41 1.16 2fj5A4 GLU 60 H 0.00 -0.01 -0.12 -0.55 8.60 7.93 2fj5A4 GLU 60 HA 0.00 0.01 0.40 -0.75 4.29 3.95 2fj5A4 GLU 60 HB3 0.00 0.08 0.05 -0.04 1.99 2.08 2fj5A4 GLU 60 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 2fj5A4 GLU 60 HB2 0.00 0.04 -0.39 -0.04 2.09 1.70 2fj5A4 GLU 60 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 2fj5A4 ALA 61 H 0.00 0.45 -0.69 -0.55 8.40 7.61 2fj5A4 ALA 61 HA 0.00 0.10 0.14 -0.75 4.34 3.82 2fj5A4 ALA 61 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 2fj5A4 GLU 62 H 0.00 0.53 -0.61 -0.55 8.60 7.98 2fj5A4 GLU 62 HA 0.00 0.01 0.12 -0.75 4.29 3.67 2fj5A4 GLU 62 HB3 0.00 -0.04 0.01 -0.04 1.99 1.93 2fj5A4 GLU 62 HG3 0.00 -0.07 -0.37 -0.04 2.34 1.87 2fj5A4 GLU 62 HB2 0.00 0.06 -0.13 -0.04 2.09 1.98 2fj5A4 GLU 62 HG2 0.00 0.05 -0.02 -0.04 2.34 2.32 2fj5A4 LYS 63 H 0.00 0.31 -0.96 -0.55 8.42 7.21 2fj5A4 LYS 63 HA 0.00 0.06 0.72 -0.75 4.32 4.35 2fj5A4 LYS 63 HB3 0.00 0.08 -0.18 -0.04 1.79 1.65 2fj5A4 LYS 63 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 2fj5A4 LYS 63 HD3 0.00 -0.06 0.05 -0.04 1.68 1.63 2fj5A4 LYS 63 HE3 0.00 -0.05 0.01 -0.04 2.99 2.90 2fj5A4 LYS 63 HB2 0.00 -0.04 0.01 -0.04 1.87 1.80 2fj5A4 LYS 63 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 2fj5A4 LYS 63 HD2 0.00 0.06 0.16 -0.04 1.69 1.87 2fj5A4 LYS 63 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 2fj5A4 CYS 64 H 0.00 0.75 0.29 -0.55 8.50 8.99 2fj5A4 CYS 64 HA 0.00 0.14 0.55 -0.75 4.58 4.52 2fj5A4 CYS 64 HB3 0.00 0.01 0.14 -0.04 2.97 3.08 2fj5A4 CYS 64 HB2 0.00 0.06 0.04 -0.04 2.97 3.03 2fj5A4 SER 65 H 0.00 0.03 -0.21 -0.55 8.46 7.72 2fj5A4 SER 65 HA 0.00 0.05 0.24 -0.75 4.49 4.03 2fj5A4 SER 65 HB3 0.00 0.09 -0.15 -0.04 3.93 3.83 2fj5A4 SER 65 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2fj5A4 CYS 66 H 0.00 0.09 -0.43 -0.55 8.50 7.61 2fj5A4 CYS 66 HA 0.00 0.19 0.14 -0.75 4.58 4.15 2fj5A4 CYS 66 HB3 0.00 0.08 -0.02 -0.04 2.97 3.00 2fj5A4 CYS 66 HB2 0.00 0.12 -0.01 -0.04 2.97 3.04 2fj5A4 CYS 67 H 0.00 -0.02 -0.09 -0.55 8.50 7.84 2fj5A4 CYS 67 HA 0.00 0.10 0.55 -0.75 4.58 4.48 2fj5A4 CYS 67 HB3 0.00 -0.04 0.00 -0.04 2.97 2.89 2fj5A4 CYS 67 HB2 0.00 -0.00 0.09 -0.04 2.97 3.02 2fj5A4 GLN 68 H 0.00 -0.06 -0.33 -0.55 8.47 7.53 2fj5A4 GLN 68 HA 0.00 0.13 0.42 -0.75 4.36 4.15 2fj5A4 GLN 68 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 2fj5A4 GLN 68 HG3 0.00 0.21 0.04 -0.04 2.39 2.59 2fj5A4 GLN 68 HE21 0.00 -0.04 0.02 -0.04 6.97 6.91 2fj5A4 GLN 68 HE22 0.00 0.06 -0.01 -0.04 7.69 7.69 2fj5A4 GLN 68 HB2 0.00 0.07 0.05 -0.04 2.15 2.23 2fj5A4 GLN 68 HG2 0.00 -0.28 -0.00 -0.04 2.40 2.08