============================================================================= 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 ============================================================================= 1dmdA2 SER 1 HA 0.00 0.00 0.27 -0.75 4.49 4.01 1dmdA2 SER 1 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 1dmdA2 SER 1 HB3 0.00 -0.02 0.07 -0.04 3.93 3.93 1dmdA2 PRO 2 HA 0.00 0.02 0.62 -0.51 4.44 4.56 1dmdA2 PRO 2 HB2 0.00 -0.05 -0.03 -0.04 2.28 2.16 1dmdA2 PRO 2 HB3 0.00 -0.06 0.05 -0.04 2.02 1.97 1dmdA2 PRO 2 HG2 0.00 0.05 0.02 -0.04 2.03 2.05 1dmdA2 PRO 2 HG3 0.00 0.12 -0.09 -0.04 2.03 2.02 1dmdA2 PRO 2 HD2 0.00 0.14 0.19 -0.04 3.68 3.97 1dmdA2 PRO 2 HD3 0.00 0.22 0.23 -0.04 3.65 4.06 1dmdA2 CYS 3 H 0.00 0.07 0.19 -0.55 8.50 8.22 1dmdA2 CYS 3 HA 0.00 0.21 0.42 -0.75 4.58 4.46 1dmdA2 CYS 3 HB2 0.00 -0.10 0.24 -0.04 2.97 3.07 1dmdA2 CYS 3 HB3 0.00 0.12 0.19 -0.04 2.97 3.24 1dmdA2 GLN 4 H 0.00 0.22 0.14 -0.55 8.47 8.29 1dmdA2 GLN 4 HA 0.00 0.15 0.53 -0.75 4.36 4.29 1dmdA2 GLN 4 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 1dmdA2 GLN 4 HB3 0.00 0.03 0.18 -0.04 2.02 2.20 1dmdA2 GLN 4 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 1dmdA2 GLN 4 HG3 0.00 0.02 0.10 -0.04 2.39 2.47 1dmdA2 GLN 4 HE21 0.00 0.00 0.04 -0.04 6.97 6.97 1dmdA2 GLN 4 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1dmdA2 LYS 5 H 0.00 -0.04 -0.78 -0.55 8.42 7.04 1dmdA2 LYS 5 HA 0.00 0.21 0.63 -0.75 4.32 4.41 1dmdA2 LYS 5 HB2 0.00 -0.06 -0.11 -0.04 1.87 1.66 1dmdA2 LYS 5 HB3 0.00 0.06 0.07 -0.04 1.79 1.87 1dmdA2 LYS 5 HG2 0.00 0.01 0.03 -0.04 1.46 1.47 1dmdA2 LYS 5 HG3 0.00 0.25 -0.08 -0.04 1.46 1.59 1dmdA2 LYS 5 HD2 0.00 -0.06 -0.11 -0.04 1.69 1.48 1dmdA2 LYS 5 HD3 0.00 0.03 -0.02 -0.04 1.68 1.64 1dmdA2 LYS 5 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1dmdA2 LYS 5 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1dmdA2 CYS 6 H 0.00 0.12 -0.17 -0.55 8.50 7.91 1dmdA2 CYS 6 HA 0.00 0.25 0.40 -0.75 4.58 4.47 1dmdA2 CYS 6 HB2 0.00 -0.10 0.04 -0.04 2.97 2.87 1dmdA2 CYS 6 HB3 0.00 0.07 -0.10 -0.04 2.97 2.90 1dmdA2 THR 7 H 0.00 0.13 -0.06 -0.55 8.28 7.80 1dmdA2 THR 7 HA 0.00 0.12 0.35 -0.75 4.39 4.11 1dmdA2 THR 7 HB 0.00 -0.13 0.11 -0.04 4.32 4.26 1dmdA2 THR 7 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 1dmdA2 SER 8 H 0.00 0.13 -0.11 -0.55 8.46 7.93 1dmdA2 SER 8 HA 0.00 0.20 0.61 -0.75 4.49 4.55 1dmdA2 SER 8 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 1dmdA2 SER 8 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 1dmdA2 GLY 9 H 0.00 0.12 -1.63 -0.55 8.43 6.37 1dmdA2 GLY 9 HA2 0.00 0.16 0.46 -0.51 4.01 4.12 1dmdA2 GLY 9 HA3 0.00 0.00 0.06 -0.51 4.01 3.57 1dmdA2 CYS 10 H 0.00 0.28 -0.05 -0.55 8.50 8.18 1dmdA2 CYS 10 HA 0.00 -0.13 0.55 -0.75 4.58 4.24 1dmdA2 CYS 10 HB2 0.00 0.19 0.18 -0.04 2.97 3.30 1dmdA2 CYS 10 HB3 0.00 0.02 0.13 -0.04 2.97 3.09 1dmdA2 LYS 11 H 0.00 0.11 0.28 -0.55 8.42 8.25 1dmdA2 LYS 11 HA 0.00 0.24 0.80 -0.75 4.32 4.60 1dmdA2 LYS 11 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 1dmdA2 LYS 11 HB3 0.00 -0.09 0.11 -0.04 1.79 1.77 1dmdA2 LYS 11 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.34 1dmdA2 LYS 11 HG3 0.00 0.17 -0.35 -0.04 1.46 1.24 1dmdA2 LYS 11 HD2 0.00 0.07 0.01 -0.04 1.69 1.72 1dmdA2 LYS 11 HD3 0.00 -0.07 0.00 -0.04 1.68 1.57 1dmdA2 LYS 11 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1dmdA2 LYS 11 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1dmdA2 CYS 12 H 0.00 0.05 -0.07 -0.55 8.50 7.93 1dmdA2 CYS 12 HA 0.00 -0.05 0.49 -0.75 4.58 4.26 1dmdA2 CYS 12 HB2 0.00 0.05 0.10 -0.04 2.97 3.07 1dmdA2 CYS 12 HB3 0.00 0.01 0.01 -0.04 2.97 2.95 1dmdA2 ALA 13 H 0.00 0.07 0.26 -0.55 8.40 8.17 1dmdA2 ALA 13 HA 0.00 0.24 0.68 -0.75 4.34 4.50 1dmdA2 ALA 13 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1dmdA2 THR 14 H 0.00 -0.07 0.10 -0.55 8.28 7.77 1dmdA2 THR 14 HA 0.00 0.29 0.60 -0.75 4.39 4.52 1dmdA2 THR 14 HB 0.00 -0.18 0.20 -0.04 4.32 4.30 1dmdA2 THR 14 HG23 0.00 0.08 -0.03 -0.04 1.22 1.22 1dmdA2 LYS 15 H 0.00 0.24 0.15 -0.55 8.42 8.26 1dmdA2 LYS 15 HA 0.00 0.16 0.47 -0.75 4.32 4.20 1dmdA2 LYS 15 HB2 0.00 0.10 0.02 -0.04 1.87 1.95 1dmdA2 LYS 15 HB3 0.00 0.07 0.05 -0.04 1.79 1.88 1dmdA2 LYS 15 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 1dmdA2 LYS 15 HG3 0.00 -0.23 0.10 -0.04 1.46 1.30 1dmdA2 LYS 15 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1dmdA2 LYS 15 HD3 0.00 0.04 -0.17 -0.04 1.68 1.51 1dmdA2 LYS 15 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1dmdA2 LYS 15 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1dmdA2 GLU 16 H 0.00 0.04 -0.15 -0.55 8.60 7.94 1dmdA2 GLU 16 HA 0.00 0.18 0.42 -0.75 4.29 4.13 1dmdA2 GLU 16 HB2 0.00 -0.06 0.12 -0.04 2.09 2.10 1dmdA2 GLU 16 HB3 0.00 0.07 -0.05 -0.04 1.99 1.97 1dmdA2 GLU 16 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1dmdA2 GLU 16 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 1dmdA2 GLU 17 H 0.00 0.00 -0.21 -0.55 8.60 7.85 1dmdA2 GLU 17 HA 0.00 0.18 0.54 -0.75 4.29 4.26 1dmdA2 GLU 17 HB2 0.00 -0.14 0.16 -0.04 2.09 2.08 1dmdA2 GLU 17 HB3 0.00 0.16 0.08 -0.04 1.99 2.19 1dmdA2 GLU 17 HG2 0.00 -0.15 0.10 -0.04 2.34 2.26 1dmdA2 GLU 17 HG3 0.00 0.10 0.12 -0.04 2.34 2.52 1dmdA2 CYS 18 H 0.00 0.29 -0.22 -0.55 8.50 8.02 1dmdA2 CYS 18 HA 0.00 -0.03 0.36 -0.75 4.58 4.15 1dmdA2 CYS 18 HB2 0.00 0.15 0.10 -0.04 2.97 3.17 1dmdA2 CYS 18 HB3 0.00 0.09 -0.03 -0.04 2.97 2.99 1dmdA2 SER 19 H 0.00 0.22 -0.71 -0.55 8.46 7.43 1dmdA2 SER 19 HA 0.00 0.33 0.65 -0.75 4.49 4.72 1dmdA2 SER 19 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 1dmdA2 SER 19 HB3 0.00 0.14 0.16 -0.04 3.93 4.19 1dmdA2 LYS 20 H 0.00 0.12 -0.34 -0.55 8.42 7.65 1dmdA2 LYS 20 HA 0.00 0.05 0.49 -0.75 4.32 4.11 1dmdA2 LYS 20 HB2 0.00 0.00 0.25 -0.04 1.87 2.08 1dmdA2 LYS 20 HB3 0.00 0.00 0.05 -0.04 1.79 1.80 1dmdA2 LYS 20 HG2 0.00 -0.00 0.07 -0.04 1.46 1.49 1dmdA2 LYS 20 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 1dmdA2 LYS 20 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1dmdA2 LYS 20 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1dmdA2 LYS 20 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1dmdA2 LYS 20 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1dmdA2 THR 21 H 0.00 0.25 -0.17 -0.55 8.28 7.81 1dmdA2 THR 21 HA 0.00 0.20 0.92 -0.75 4.39 4.76 1dmdA2 THR 21 HB 0.00 -0.03 0.06 -0.04 4.32 4.31 1dmdA2 THR 21 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 1dmdA2 CYS 22 H 0.00 0.29 -0.09 -0.55 8.50 8.15 1dmdA2 CYS 22 HA 0.00 0.08 0.65 -0.75 4.58 4.55 1dmdA2 CYS 22 HB2 0.00 0.10 0.16 -0.04 2.97 3.19 1dmdA2 CYS 22 HB3 0.00 -0.08 0.24 -0.04 2.97 3.09 1dmdA2 THR 23 H 0.00 0.01 0.23 -0.55 8.28 7.97 1dmdA2 THR 23 HA 0.00 0.23 0.92 -0.75 4.39 4.79 1dmdA2 THR 23 HB 0.00 -0.02 0.02 -0.04 4.32 4.28 1dmdA2 THR 23 HG23 0.00 -0.01 0.09 -0.04 1.22 1.26 1dmdA2 LYS 24 H 0.00 -0.05 0.19 -0.55 8.42 8.01 1dmdA2 LYS 24 HA 0.00 0.17 0.61 -0.75 4.32 4.35 1dmdA2 LYS 24 HB2 0.00 -0.12 -0.19 -0.04 1.87 1.52 1dmdA2 LYS 24 HB3 0.00 0.11 -0.10 -0.04 1.79 1.76 1dmdA2 LYS 24 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1dmdA2 LYS 24 HG3 0.00 0.08 0.17 -0.04 1.46 1.67 1dmdA2 LYS 24 HD2 0.00 0.05 -0.13 -0.04 1.69 1.57 1dmdA2 LYS 24 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 1dmdA2 LYS 24 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1dmdA2 LYS 24 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.90 1dmdA2 PRO 25 HA 0.00 -0.11 0.51 -0.51 4.44 4.33 1dmdA2 PRO 25 HB2 0.00 0.11 0.16 -0.04 2.28 2.51 1dmdA2 PRO 25 HB3 0.00 0.09 0.03 -0.04 2.02 2.10 1dmdA2 PRO 25 HG2 0.00 -0.05 0.13 -0.04 2.03 2.07 1dmdA2 PRO 25 HG3 0.00 0.13 0.04 -0.04 2.03 2.16 1dmdA2 PRO 25 HD2 0.00 0.07 0.14 -0.04 3.68 3.85 1dmdA2 PRO 25 HD3 0.00 0.09 0.16 -0.04 3.65 3.85 1dmdA2 CYS 26 H 0.00 0.12 0.27 -0.55 8.50 8.34 1dmdA2 CYS 26 HA 0.00 0.22 0.18 -0.75 4.58 4.23 1dmdA2 CYS 26 HB2 0.00 -0.10 0.15 -0.04 2.97 2.97 1dmdA2 CYS 26 HB3 0.00 -0.14 0.10 -0.04 2.97 2.89 1dmdA2 SER 27 H 0.00 0.05 -0.15 -0.55 8.46 7.82 1dmdA2 SER 27 HA 0.00 0.22 0.49 -0.75 4.49 4.44 1dmdA2 SER 27 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 1dmdA2 SER 27 HB3 0.00 0.15 0.16 -0.04 3.93 4.19 1dmdA2 CYS 28 H 0.00 -0.14 -0.99 -0.55 8.50 6.82 1dmdA2 CYS 28 HA 0.00 0.16 0.63 -0.75 4.58 4.62 1dmdA2 CYS 28 HB2 0.00 0.01 -0.03 -0.04 2.97 2.91 1dmdA2 CYS 28 HB3 0.00 0.09 -0.06 -0.04 2.97 2.96 1dmdA2 CYS 29 H 0.00 -0.22 -0.07 -0.55 8.50 7.66 1dmdA2 CYS 29 HA 0.00 0.08 0.34 -0.75 4.58 4.25 1dmdA2 CYS 29 HB2 0.00 0.13 0.13 -0.04 2.97 3.19 1dmdA2 CYS 29 HB3 0.00 -0.02 0.14 -0.04 2.97 3.05 1dmdA2 PRO 30 HA 0.00 0.10 0.37 -0.51 4.44 4.41 1dmdA2 PRO 30 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.20 1dmdA2 PRO 30 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1dmdA2 PRO 30 HG2 0.00 0.08 -0.11 -0.04 2.03 1.96 1dmdA2 PRO 30 HG3 0.00 -0.09 -0.18 -0.04 2.03 1.72 1dmdA2 PRO 30 HD2 0.00 0.03 0.08 -0.04 3.68 3.74 1dmdA2 PRO 30 HD3 0.00 0.13 0.01 -0.04 3.65 3.75 1dmdA2 LYS 31 H 0.00 0.03 0.02 -0.55 8.42 7.91 1dmdA2 LYS 31 HA 0.00 0.22 0.25 -0.75 4.32 4.03 1dmdA2 LYS 31 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 1dmdA2 LYS 31 HB3 0.00 0.04 0.04 -0.04 1.79 1.83 1dmdA2 LYS 31 HG2 0.00 0.00 0.05 -0.04 1.46 1.48 1dmdA2 LYS 31 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 1dmdA2 LYS 31 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1dmdA2 LYS 31 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1dmdA2 LYS 31 HE2 0.00 0.02 0.02 -0.04 2.99 2.98 1dmdA2 LYS 31 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94