============================================================================= 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 ============================================================================= 1m0gA4 SER 37 H 0.00 0.27 0.14 -0.55 8.46 8.33 1m0gA4 SER 37 HA 0.00 -0.07 0.09 -0.75 4.49 3.76 1m0gA4 SER 37 HB2 0.00 -0.00 -0.03 -0.04 3.95 3.88 1m0gA4 SER 37 HB3 0.00 0.04 -0.20 -0.04 3.93 3.72 1m0gA4 CYS 38 H 0.00 0.08 -0.05 -0.55 8.50 7.98 1m0gA4 CYS 38 HA 0.00 0.26 0.94 -0.75 4.58 5.03 1m0gA4 CYS 38 HB2 0.00 0.09 -0.11 -0.04 2.97 2.92 1m0gA4 CYS 38 HB3 0.00 -0.11 0.13 -0.04 2.97 2.95 1m0gA4 CYS 39 H 0.00 0.21 0.16 -0.55 8.50 8.32 1m0gA4 CYS 39 HA 0.00 0.30 0.84 -0.75 4.58 4.96 1m0gA4 CYS 39 HB2 0.00 0.03 0.03 -0.04 2.97 2.98 1m0gA4 CYS 39 HB3 0.00 0.11 -0.10 -0.04 2.97 2.95 1m0gA4 PRO 40 HA 0.00 0.16 0.51 -0.51 4.44 4.60 1m0gA4 PRO 40 HB2 0.00 0.04 0.14 -0.04 2.28 2.42 1m0gA4 PRO 40 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1m0gA4 PRO 40 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 1m0gA4 PRO 40 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1m0gA4 PRO 40 HD2 0.00 0.12 0.15 -0.04 3.68 3.92 1m0gA4 PRO 40 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 1m0gA4 CYS 41 H 0.00 -0.02 -0.97 -0.55 8.50 6.97 1m0gA4 CYS 41 HA 0.00 0.23 0.85 -0.75 4.58 4.91 1m0gA4 CYS 41 HB2 0.00 0.02 0.05 -0.04 2.97 3.00 1m0gA4 CYS 41 HB3 0.00 -0.03 -0.06 -0.04 2.97 2.84 1m0gA4 CYS 42 H 0.00 0.46 -0.02 -0.55 8.50 8.39 1m0gA4 CYS 42 HA 0.00 0.15 0.69 -0.75 4.58 4.67 1m0gA4 CYS 42 HB2 0.00 -0.07 -0.00 -0.04 2.97 2.86 1m0gA4 CYS 42 HB3 0.00 0.03 0.07 -0.04 2.97 3.03 1m0gA4 PRO 43 HA 0.00 0.17 0.51 -0.51 4.44 4.61 1m0gA4 PRO 43 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 1m0gA4 PRO 43 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 1m0gA4 PRO 43 HG2 0.00 -0.12 0.05 -0.04 2.03 1.92 1m0gA4 PRO 43 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 1m0gA4 PRO 43 HD2 0.00 0.04 0.19 -0.04 3.68 3.86 1m0gA4 PRO 43 HD3 0.00 0.20 0.18 -0.04 3.65 3.99 1m0gA4 SER 44 H 0.00 0.16 0.09 -0.55 8.46 8.16 1m0gA4 SER 44 HA 0.00 0.09 0.40 -0.75 4.49 4.23 1m0gA4 SER 44 HB2 0.00 -0.00 0.22 -0.04 3.95 4.13 1m0gA4 SER 44 HB3 0.00 0.06 0.15 -0.04 3.93 4.09 1m0gA4 GLY 45 H 0.00 0.84 -0.14 -0.55 8.43 8.59 1m0gA4 GLY 45 HA2 0.00 0.11 0.30 -0.51 4.01 3.91 1m0gA4 GLY 45 HA3 0.00 -0.03 0.28 -0.51 4.01 3.75 1m0gA4 CYS 46 H 0.00 0.12 -0.01 -0.55 8.50 8.06 1m0gA4 CYS 46 HA 0.00 0.03 0.44 -0.75 4.58 4.30 1m0gA4 CYS 46 HB2 0.00 0.07 0.06 -0.04 2.97 3.07 1m0gA4 CYS 46 HB3 0.00 0.15 -0.01 -0.04 2.97 3.07 1m0gA4 THR 47 H 0.00 0.18 0.09 -0.55 8.28 8.00 1m0gA4 THR 47 HA 0.00 0.13 0.33 -0.75 4.39 4.10 1m0gA4 THR 47 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 1m0gA4 THR 47 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 1m0gA4 LYS 48 H 0.00 -0.04 -0.52 -0.55 8.42 7.30 1m0gA4 LYS 48 HA 0.00 0.17 0.53 -0.75 4.32 4.27 1m0gA4 LYS 48 HB2 0.00 -0.10 0.12 -0.04 1.87 1.85 1m0gA4 LYS 48 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 1m0gA4 LYS 48 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 1m0gA4 LYS 48 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1m0gA4 LYS 48 HD2 0.00 -0.00 0.21 -0.04 1.69 1.85 1m0gA4 LYS 48 HD3 0.00 -0.04 0.08 -0.04 1.68 1.68 1m0gA4 LYS 48 HE2 0.00 -0.10 -0.01 -0.04 2.99 2.83 1m0gA4 LYS 48 HE3 0.00 -0.06 -0.09 -0.04 2.99 2.80 1m0gA4 CYS 49 H 0.00 0.17 -0.06 -0.55 8.50 8.06 1m0gA4 CYS 49 HA 0.00 0.20 0.21 -0.75 4.58 4.24 1m0gA4 CYS 49 HB2 0.00 0.14 0.11 -0.04 2.97 3.18 1m0gA4 CYS 49 HB3 0.00 -0.01 0.04 -0.04 2.97 2.97 1m0gA4 ALA 50 H 0.00 0.10 -0.55 -0.55 8.40 7.41 1m0gA4 ALA 50 HA 0.00 0.09 0.45 -0.75 4.34 4.13 1m0gA4 ALA 50 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1m0gA4 SER 51 H 0.00 0.29 -0.18 -0.55 8.46 8.03 1m0gA4 SER 51 HA 0.00 0.11 0.57 -0.75 4.49 4.41 1m0gA4 SER 51 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 1m0gA4 SER 51 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 1m0gA4 GLY 52 H 0.00 0.02 -1.10 -0.55 8.43 6.81 1m0gA4 GLY 52 HA2 0.00 -0.03 0.25 -0.51 4.01 3.72 1m0gA4 GLY 52 HA3 0.00 0.16 0.65 -0.51 4.01 4.32 1m0gA4 CYS 53 H 0.00 0.15 0.12 -0.55 8.50 8.22 1m0gA4 CYS 53 HA 0.00 -0.03 0.47 -0.75 4.58 4.27 1m0gA4 CYS 53 HB2 0.00 0.09 0.15 -0.04 2.97 3.17 1m0gA4 CYS 53 HB3 0.00 0.04 0.17 -0.04 2.97 3.14 1m0gA4 VAL 54 H 0.00 0.14 0.16 -0.55 8.24 7.98 1m0gA4 VAL 54 HA 0.00 0.19 0.66 -0.75 4.13 4.23 1m0gA4 VAL 54 HB 0.00 0.02 0.13 -0.04 2.12 2.23 1m0gA4 VAL 54 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 1m0gA4 VAL 54 HG23 0.00 -0.02 -0.22 -0.04 0.95 0.66 1m0gA4 CYS 55 H 0.00 -0.02 -0.31 -0.55 8.50 7.62 1m0gA4 CYS 55 HA 0.00 0.24 0.53 -0.75 4.58 4.60 1m0gA4 CYS 55 HB2 0.00 -0.04 -0.06 -0.04 2.97 2.83 1m0gA4 CYS 55 HB3 0.00 0.23 0.16 -0.04 2.97 3.32 1m0gA4 LYS 56 H 0.00 0.12 -0.47 -0.55 8.42 7.52 1m0gA4 LYS 56 HA 0.00 0.06 0.33 -0.75 4.32 3.96 1m0gA4 LYS 56 HB2 0.00 0.09 0.06 -0.04 1.87 1.98 1m0gA4 LYS 56 HB3 0.00 0.02 -0.07 -0.04 1.79 1.70 1m0gA4 LYS 56 HG2 0.00 -0.02 0.03 -0.04 1.46 1.42 1m0gA4 LYS 56 HG3 0.00 -0.01 0.02 -0.04 1.46 1.42 1m0gA4 LYS 56 HD2 0.00 0.07 0.06 -0.04 1.69 1.78 1m0gA4 LYS 56 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1m0gA4 LYS 56 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1m0gA4 LYS 56 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1m0gA4 GLY 57 H 0.00 0.09 -0.49 -0.55 8.43 7.48 1m0gA4 GLY 57 HA2 0.00 0.05 0.46 -0.51 4.01 4.01 1m0gA4 GLY 57 HA3 0.00 -0.04 0.29 -0.51 4.01 3.75 1m0gA4 LYS 58 H 0.00 0.11 0.04 -0.55 8.42 8.02 1m0gA4 LYS 58 HA 0.00 0.21 0.77 -0.75 4.32 4.55 1m0gA4 LYS 58 HB2 0.00 -0.18 0.09 -0.04 1.87 1.74 1m0gA4 LYS 58 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 1m0gA4 LYS 58 HG2 0.00 0.07 -0.22 -0.04 1.46 1.27 1m0gA4 LYS 58 HG3 0.00 -0.22 -0.22 -0.04 1.46 0.97 1m0gA4 LYS 58 HD2 0.00 -0.08 0.05 -0.04 1.69 1.62 1m0gA4 LYS 58 HD3 0.00 0.16 0.14 -0.04 1.68 1.93 1m0gA4 LYS 58 HE2 0.00 -0.18 -0.06 -0.04 2.99 2.71 1m0gA4 LYS 58 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.86 1m0gA4 THR 59 H 0.00 0.03 0.07 -0.55 8.28 7.83 1m0gA4 THR 59 HA 0.00 0.18 0.39 -0.75 4.39 4.21 1m0gA4 THR 59 HB 0.00 -0.08 0.16 -0.04 4.32 4.36 1m0gA4 THR 59 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 1m0gA4 CYS 60 H 0.00 0.04 -0.09 -0.55 8.50 7.90 1m0gA4 CYS 60 HA 0.00 0.01 0.33 -0.75 4.58 4.17 1m0gA4 CYS 60 HB2 0.00 0.24 -0.27 -0.04 2.97 2.89 1m0gA4 CYS 60 HB3 0.00 -0.01 0.16 -0.04 2.97 3.08 1m0gA4 ASP 61 H 0.00 0.16 0.05 -0.55 8.40 8.07 1m0gA4 ASP 61 HA 0.00 0.38 1.01 -0.75 4.63 5.26 1m0gA4 ASP 61 HB2 0.00 -0.03 0.22 -0.04 2.71 2.86 1m0gA4 ASP 61 HB3 0.00 0.10 -0.01 -0.04 2.70 2.75 1m0gA4 THR 62 H 0.00 0.25 0.16 -0.55 8.28 8.15 1m0gA4 THR 62 HA 0.00 -0.05 0.38 -0.75 4.39 3.97 1m0gA4 THR 62 HB 0.00 -0.02 0.16 -0.04 4.32 4.42 1m0gA4 THR 62 HG23 0.00 0.04 -0.08 -0.04 1.22 1.14 1m0gA4 SER 63 H 0.00 -0.13 -0.73 -0.55 8.46 7.05 1m0gA4 SER 63 HA 0.00 0.31 0.78 -0.75 4.49 4.83 1m0gA4 SER 63 HB2 0.00 -0.04 -0.04 -0.04 3.95 3.83 1m0gA4 SER 63 HB3 0.00 -0.05 0.00 -0.04 3.93 3.84 1m0gA4 CYS 64 H 0.00 0.50 -0.38 -0.55 8.50 8.07 1m0gA4 CYS 64 HA 0.00 0.29 0.86 -0.75 4.58 4.97 1m0gA4 CYS 64 HB2 0.00 -0.20 -0.20 -0.04 2.97 2.53 1m0gA4 CYS 64 HB3 0.00 -0.23 0.18 -0.04 2.97 2.88 1m0gA4 CYS 65 H 0.00 0.00 0.13 -0.55 8.50 8.09 1m0gA4 CYS 65 HA 0.00 0.22 0.87 -0.75 4.58 4.91 1m0gA4 CYS 65 HB2 0.00 0.03 -0.01 -0.04 2.97 2.95 1m0gA4 CYS 65 HB3 0.00 -0.08 0.05 -0.04 2.97 2.91 1m0gA4 GLN 66 H 0.00 0.07 -0.09 -0.55 8.47 7.90 1m0gA4 GLN 66 HA 0.00 0.18 0.30 -0.75 4.36 4.09 1m0gA4 GLN 66 HB2 0.00 -0.16 -0.48 -0.04 2.15 1.46 1m0gA4 GLN 66 HB3 0.00 0.08 -0.04 -0.04 2.02 2.02 1m0gA4 GLN 66 HG2 0.00 -0.09 -0.32 -0.04 2.40 1.95 1m0gA4 GLN 66 HG3 0.00 0.08 -0.07 -0.04 2.39 2.35 1m0gA4 GLN 66 HE21 0.00 -0.06 -0.12 -0.04 6.97 6.75 1m0gA4 GLN 66 HE22 0.00 0.04 -0.08 -0.04 7.69 7.61