============================================================================= 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 ============================================================================= 1ji9A1 LYS 32 HA 0.00 -0.04 0.20 -0.75 4.32 3.72 1ji9A1 LYS 32 HB2 0.00 0.05 0.02 -0.04 1.87 1.90 1ji9A1 LYS 32 HB3 0.00 -0.14 0.01 -0.04 1.79 1.62 1ji9A1 LYS 32 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 1ji9A1 LYS 32 HG3 0.00 0.05 0.03 -0.04 1.46 1.49 1ji9A1 LYS 32 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1ji9A1 LYS 32 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1ji9A1 LYS 32 HE2 0.00 -0.03 0.05 -0.04 2.99 2.97 1ji9A1 LYS 32 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1ji9A1 SER 33 H 0.00 0.12 0.07 -0.55 8.46 8.10 1ji9A1 SER 33 HA 0.00 0.00 -0.51 -0.75 4.49 3.23 1ji9A1 SER 33 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 1ji9A1 SER 33 HB3 0.00 0.30 0.09 -0.04 3.93 4.28 1ji9A1 CYS 34 H 0.00 -0.05 -0.77 -0.55 8.50 7.13 1ji9A1 CYS 34 HA 0.00 -0.04 0.18 -0.75 4.58 3.97 1ji9A1 CYS 34 HB2 0.00 -0.08 0.08 -0.04 2.97 2.93 1ji9A1 CYS 34 HB3 0.00 0.17 -0.15 -0.04 2.97 2.95 1ji9A1 CYS 35 H 0.00 0.03 -0.84 -0.55 8.50 7.15 1ji9A1 CYS 35 HA 0.00 -0.01 0.47 -0.75 4.58 4.28 1ji9A1 CYS 35 HB2 0.00 0.45 -0.38 -0.04 2.97 3.00 1ji9A1 CYS 35 HB3 0.00 -0.47 -0.06 -0.04 2.97 2.40 1ji9A1 SER 36 H 0.00 0.07 0.13 -0.55 8.46 8.11 1ji9A1 SER 36 HA 0.00 0.21 0.69 -0.75 4.49 4.64 1ji9A1 SER 36 HB2 0.00 -0.22 -0.20 -0.04 3.95 3.49 1ji9A1 SER 36 HB3 0.00 0.27 -0.34 -0.04 3.93 3.82 1ji9A1 CYS 37 H 0.00 -0.13 -0.04 -0.55 8.50 7.79 1ji9A1 CYS 37 HA 0.00 0.51 -0.21 -0.75 4.58 4.13 1ji9A1 CYS 37 HB2 0.00 -0.23 -0.06 -0.04 2.97 2.65 1ji9A1 CYS 37 HB3 0.00 0.18 -0.47 -0.04 2.97 2.64 1ji9A1 CYS 38 H 0.00 0.06 -0.35 -0.55 8.50 7.66 1ji9A1 CYS 38 HA 0.00 0.13 0.78 -0.75 4.58 4.73 1ji9A1 CYS 38 HB2 0.00 0.08 -0.06 -0.04 2.97 2.95 1ji9A1 CYS 38 HB3 0.00 0.01 0.04 -0.04 2.97 2.98 1ji9A1 PRO 39 HA 0.00 0.24 0.63 -0.51 4.44 4.80 1ji9A1 PRO 39 HB2 0.00 -0.11 0.15 -0.04 2.28 2.28 1ji9A1 PRO 39 HB3 0.00 0.14 0.09 -0.04 2.02 2.21 1ji9A1 PRO 39 HG2 0.00 -0.09 0.00 -0.04 2.03 1.90 1ji9A1 PRO 39 HG3 0.00 0.15 0.04 -0.04 2.03 2.18 1ji9A1 PRO 39 HD2 0.00 -0.05 0.19 -0.04 3.68 3.79 1ji9A1 PRO 39 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 1ji9A1 ALA 40 H 0.00 0.17 0.12 -0.55 8.40 8.14 1ji9A1 ALA 40 HA 0.00 0.40 0.10 -0.75 4.34 4.09 1ji9A1 ALA 40 HB3 0.00 -0.01 -0.07 -0.04 1.41 1.29 1ji9A1 GLY 41 H 0.00 -0.08 -0.53 -0.55 8.43 7.27 1ji9A1 GLY 41 HA2 0.00 0.28 0.73 -0.51 4.01 4.50 1ji9A1 GLY 41 HA3 0.00 -0.01 0.20 -0.51 4.01 3.69 1ji9A1 CYS 42 H 0.00 0.20 -0.27 -0.55 8.50 7.89 1ji9A1 CYS 42 HA 0.00 0.03 0.37 -0.75 4.58 4.22 1ji9A1 CYS 42 HB2 0.00 0.19 0.13 -0.04 2.97 3.25 1ji9A1 CYS 42 HB3 0.00 -0.04 0.11 -0.04 2.97 3.00 1ji9A1 GLU 43 H 0.00 0.22 0.30 -0.55 8.60 8.58 1ji9A1 GLU 43 HA 0.00 0.16 0.50 -0.75 4.29 4.20 1ji9A1 GLU 43 HB2 0.00 -0.00 0.20 -0.04 2.09 2.25 1ji9A1 GLU 43 HB3 0.00 0.02 0.09 -0.04 1.99 2.05 1ji9A1 GLU 43 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 1ji9A1 GLU 43 HG3 0.00 0.06 0.09 -0.04 2.34 2.44 1ji9A1 LYS 44 H 0.00 0.03 -0.46 -0.55 8.42 7.44 1ji9A1 LYS 44 HA 0.00 0.19 0.45 -0.75 4.32 4.21 1ji9A1 LYS 44 HB2 0.00 -0.07 0.02 -0.04 1.87 1.78 1ji9A1 LYS 44 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.73 1ji9A1 LYS 44 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 1ji9A1 LYS 44 HG3 0.00 -0.05 0.14 -0.04 1.46 1.51 1ji9A1 LYS 44 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1ji9A1 LYS 44 HD3 0.00 0.16 0.06 -0.04 1.68 1.86 1ji9A1 LYS 44 HE2 0.00 0.18 0.05 -0.04 2.99 3.18 1ji9A1 LYS 44 HE3 0.00 -0.13 0.04 -0.04 2.99 2.85 1ji9A1 CYS 45 H 0.00 0.30 -0.47 -0.55 8.50 7.77 1ji9A1 CYS 45 HA 0.00 -0.22 0.84 -0.75 4.58 4.45 1ji9A1 CYS 45 HB2 0.00 0.18 0.05 -0.04 2.97 3.15 1ji9A1 CYS 45 HB3 0.00 0.15 0.04 -0.04 2.97 3.12 1ji9A1 ALA 46 H 0.00 0.05 -0.48 -0.55 8.40 7.42 1ji9A1 ALA 46 HA 0.00 0.13 0.29 -0.75 4.34 4.01 1ji9A1 ALA 46 HB3 0.00 0.08 0.10 -0.04 1.41 1.55 1ji9A1 LYS 47 H 0.00 -0.11 -0.91 -0.55 8.42 6.84 1ji9A1 LYS 47 HA 0.00 0.19 0.72 -0.75 4.32 4.47 1ji9A1 LYS 47 HB2 0.00 0.02 -0.06 -0.04 1.87 1.79 1ji9A1 LYS 47 HB3 0.00 -0.01 -0.10 -0.04 1.79 1.64 1ji9A1 LYS 47 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 1ji9A1 LYS 47 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.37 1ji9A1 LYS 47 HD2 0.00 -0.02 -0.12 -0.04 1.69 1.51 1ji9A1 LYS 47 HD3 0.00 0.05 -0.04 -0.04 1.68 1.64 1ji9A1 LYS 47 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1ji9A1 LYS 47 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1ji9A1 ASP 48 H 0.00 -0.14 -0.12 -0.55 8.40 7.59 1ji9A1 ASP 48 HA 0.00 0.11 0.29 -0.75 4.63 4.28 1ji9A1 ASP 48 HB2 0.00 0.31 0.01 -0.04 2.71 2.99 1ji9A1 ASP 48 HB3 0.00 -0.08 -0.24 -0.04 2.70 2.33 1ji9A1 CYS 49 H 0.00 0.49 0.21 -0.55 8.50 8.65 1ji9A1 CYS 49 HA 0.00 -0.04 0.48 -0.75 4.58 4.27 1ji9A1 CYS 49 HB2 0.00 0.07 -0.15 -0.04 2.97 2.85 1ji9A1 CYS 49 HB3 0.00 0.18 0.21 -0.04 2.97 3.31 1ji9A1 VAL 50 H 0.00 0.17 0.09 -0.55 8.24 7.96 1ji9A1 VAL 50 HA 0.00 0.13 0.33 -0.75 4.13 3.83 1ji9A1 VAL 50 HB 0.00 -0.01 0.00 -0.04 2.12 2.07 1ji9A1 VAL 50 HG13 0.00 -0.03 0.12 -0.04 0.97 1.02 1ji9A1 VAL 50 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.64 1ji9A1 CYS 51 H 0.00 0.02 -0.51 -0.55 8.50 7.47 1ji9A1 CYS 51 HA 0.00 0.19 0.80 -0.75 4.58 4.81 1ji9A1 CYS 51 HB2 0.00 0.08 0.01 -0.04 2.97 3.02 1ji9A1 CYS 51 HB3 0.00 -0.01 0.07 -0.04 2.97 2.99 1ji9A1 LYS 52 H 0.00 0.63 -0.34 -0.55 8.42 8.16 1ji9A1 LYS 52 HA 0.00 -0.01 0.30 -0.75 4.32 3.85 1ji9A1 LYS 52 HB2 0.00 0.34 0.23 -0.04 1.87 2.40 1ji9A1 LYS 52 HB3 0.00 -0.09 -0.05 -0.04 1.79 1.61 1ji9A1 LYS 52 HG2 0.00 -0.10 0.11 -0.04 1.46 1.43 1ji9A1 LYS 52 HG3 0.00 0.21 0.12 -0.04 1.46 1.74 1ji9A1 LYS 52 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1ji9A1 LYS 52 HD3 0.00 -0.06 0.07 -0.04 1.68 1.65 1ji9A1 LYS 52 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 1ji9A1 LYS 52 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1ji9A1 GLY 53 H 0.00 0.06 -0.69 -0.55 8.43 7.26 1ji9A1 GLY 53 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1ji9A1 GLY 53 HA3 0.00 -0.04 0.29 -0.51 4.01 3.75 1ji9A1 GLU 54 H 0.00 0.18 0.24 -0.55 8.60 8.48 1ji9A1 GLU 54 HA 0.00 0.12 0.44 -0.75 4.29 4.09 1ji9A1 GLU 54 HB2 0.00 -0.00 0.21 -0.04 2.09 2.25 1ji9A1 GLU 54 HB3 0.00 -0.03 0.24 -0.04 1.99 2.16 1ji9A1 GLU 54 HG2 0.00 0.05 -0.07 -0.04 2.34 2.28 1ji9A1 GLU 54 HG3 0.00 0.08 0.07 -0.04 2.34 2.45 1ji9A1 GLU 55 H 0.00 0.30 -0.84 -0.55 8.60 7.51 1ji9A1 GLU 55 HA 0.00 0.20 0.63 -0.75 4.29 4.37 1ji9A1 GLU 55 HB2 0.00 -0.08 0.15 -0.04 2.09 2.12 1ji9A1 GLU 55 HB3 0.00 0.07 0.11 -0.04 1.99 2.12 1ji9A1 GLU 55 HG2 0.00 -0.11 -0.27 -0.04 2.34 1.92 1ji9A1 GLU 55 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 1ji9A1 GLY 56 H 0.00 0.14 0.12 -0.55 8.43 8.15 1ji9A1 GLY 56 HA2 0.00 0.21 0.73 -0.51 4.01 4.44 1ji9A1 GLY 56 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1ji9A1 ALA 57 H 0.00 0.01 -0.22 -0.55 8.40 7.65 1ji9A1 ALA 57 HA 0.00 0.13 0.55 -0.75 4.34 4.26 1ji9A1 ALA 57 HB3 0.00 0.02 0.17 -0.04 1.41 1.55 1ji9A1 LYS 58 H 0.00 0.26 -0.99 -0.55 8.42 7.13 1ji9A1 LYS 58 HA 0.00 0.00 0.23 -0.75 4.32 3.80 1ji9A1 LYS 58 HB2 0.00 0.09 0.04 -0.04 1.87 1.96 1ji9A1 LYS 58 HB3 0.00 -0.13 -0.06 -0.04 1.79 1.56 1ji9A1 LYS 58 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 1ji9A1 LYS 58 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 1ji9A1 LYS 58 HD2 0.00 0.20 -0.10 -0.04 1.69 1.75 1ji9A1 LYS 58 HD3 0.00 0.10 -0.02 -0.04 1.68 1.72 1ji9A1 LYS 58 HE2 0.00 -0.05 0.08 -0.04 2.99 2.98 1ji9A1 LYS 58 HE3 0.00 -0.06 0.03 -0.04 2.99 2.92 1ji9A1 ALA 59 H 0.00 0.13 0.17 -0.55 8.40 8.15 1ji9A1 ALA 59 HA 0.00 0.18 0.53 -0.75 4.34 4.30 1ji9A1 ALA 59 HB3 0.00 -0.05 0.11 -0.04 1.41 1.43 1ji9A1 GLU 60 H 0.00 0.08 0.01 -0.55 8.60 8.14 1ji9A1 GLU 60 HA 0.00 0.07 0.31 -0.75 4.29 3.92 1ji9A1 GLU 60 HB2 0.00 0.08 0.00 -0.04 2.09 2.13 1ji9A1 GLU 60 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 1ji9A1 GLU 60 HG2 0.00 -0.24 -0.17 -0.04 2.34 1.89 1ji9A1 GLU 60 HG3 0.00 0.16 -0.26 -0.04 2.34 2.20 1ji9A1 ALA 61 H 0.00 -0.01 -1.02 -0.55 8.40 6.82 1ji9A1 ALA 61 HA 0.00 -0.02 0.26 -0.75 4.34 3.82 1ji9A1 ALA 61 HB3 0.00 0.05 0.01 -0.04 1.41 1.42 1ji9A1 GLU 62 H 0.00 0.61 -0.83 -0.55 8.60 7.83 1ji9A1 GLU 62 HA 0.00 0.10 0.38 -0.75 4.29 4.01 1ji9A1 GLU 62 HB2 0.00 0.16 0.56 -0.04 2.09 2.77 1ji9A1 GLU 62 HB3 0.00 -0.13 0.19 -0.04 1.99 2.01 1ji9A1 GLU 62 HG2 0.00 0.16 -0.09 -0.04 2.34 2.36 1ji9A1 GLU 62 HG3 0.00 0.07 -0.43 -0.04 2.34 1.94 1ji9A1 LYS 63 H 0.00 0.18 -0.73 -0.55 8.42 7.31 1ji9A1 LYS 63 HA 0.00 0.11 0.77 -0.75 4.32 4.45 1ji9A1 LYS 63 HB2 0.00 -0.02 0.10 -0.04 1.87 1.90 1ji9A1 LYS 63 HB3 0.00 0.14 -0.21 -0.04 1.79 1.67 1ji9A1 LYS 63 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 1ji9A1 LYS 63 HG3 0.00 0.08 -0.12 -0.04 1.46 1.37 1ji9A1 LYS 63 HD2 0.00 -0.07 -0.20 -0.04 1.69 1.38 1ji9A1 LYS 63 HD3 0.00 0.13 -0.42 -0.04 1.68 1.34 1ji9A1 LYS 63 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 1ji9A1 LYS 63 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 1ji9A1 CYS 64 H 0.00 0.20 0.20 -0.55 8.50 8.35 1ji9A1 CYS 64 HA 0.00 0.33 0.90 -0.75 4.58 5.06 1ji9A1 CYS 64 HB2 0.00 -0.24 0.22 -0.04 2.97 2.90 1ji9A1 CYS 64 HB3 0.00 0.16 -0.02 -0.04 2.97 3.08 1ji9A1 SER 65 H 0.00 0.16 0.14 -0.55 8.46 8.21 1ji9A1 SER 65 HA 0.00 0.21 0.79 -0.75 4.49 4.74 1ji9A1 SER 65 HB2 0.00 0.09 -0.13 -0.04 3.95 3.86 1ji9A1 SER 65 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 1ji9A1 CYS 66 H 0.00 -0.06 0.04 -0.55 8.50 7.94 1ji9A1 CYS 66 HA 0.00 0.29 0.86 -0.75 4.58 4.98 1ji9A1 CYS 66 HB2 0.00 0.05 -0.11 -0.04 2.97 2.87 1ji9A1 CYS 66 HB3 0.00 0.10 0.02 -0.04 2.97 3.05 1ji9A1 CYS 67 H 0.00 -0.08 0.05 -0.55 8.50 7.92 1ji9A1 CYS 67 HA 0.00 0.14 0.49 -0.75 4.58 4.46 1ji9A1 CYS 67 HB2 0.00 -0.01 0.07 -0.04 2.97 2.99 1ji9A1 CYS 67 HB3 0.00 -0.01 0.02 -0.04 2.97 2.94 1ji9A1 GLN 68 H 0.00 -0.10 -0.25 -0.55 8.47 7.58 1ji9A1 GLN 68 HA 0.00 0.05 0.09 -0.75 4.36 3.74 1ji9A1 GLN 68 HB2 0.00 0.02 -0.18 -0.04 2.15 1.95 1ji9A1 GLN 68 HB3 0.00 0.06 0.00 -0.04 2.02 2.04 1ji9A1 GLN 68 HG2 0.00 -0.17 -0.01 -0.04 2.40 2.18 1ji9A1 GLN 68 HG3 0.00 0.26 0.01 -0.04 2.39 2.62 1ji9A1 GLN 68 HE21 0.00 0.32 0.10 -0.04 6.97 7.35 1ji9A1 GLN 68 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65