============================================================================= 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 ============================================================================= 1dmdA1 SER 1 HA 0.00 0.00 0.26 -0.75 4.49 4.00 1dmdA1 SER 1 HB2 0.00 0.01 -0.09 -0.04 3.95 3.83 1dmdA1 SER 1 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 1dmdA1 PRO 2 HA 0.00 -0.01 0.62 -0.51 4.44 4.54 1dmdA1 PRO 2 HB2 0.00 0.00 -0.08 -0.04 2.28 2.16 1dmdA1 PRO 2 HB3 0.00 -0.08 0.05 -0.04 2.02 1.94 1dmdA1 PRO 2 HG2 0.00 0.08 0.00 -0.04 2.03 2.07 1dmdA1 PRO 2 HG3 0.00 0.10 -0.06 -0.04 2.03 2.04 1dmdA1 PRO 2 HD2 0.00 0.15 0.18 -0.04 3.68 3.97 1dmdA1 PRO 2 HD3 0.00 0.21 0.23 -0.04 3.65 4.05 1dmdA1 CYS 3 H 0.00 0.05 0.19 -0.55 8.50 8.20 1dmdA1 CYS 3 HA 0.00 0.22 0.40 -0.75 4.58 4.44 1dmdA1 CYS 3 HB2 0.00 -0.11 0.26 -0.04 2.97 3.08 1dmdA1 CYS 3 HB3 0.00 0.13 0.19 -0.04 2.97 3.25 1dmdA1 GLN 4 H 0.00 0.22 0.16 -0.55 8.47 8.30 1dmdA1 GLN 4 HA 0.00 0.18 0.58 -0.75 4.36 4.37 1dmdA1 GLN 4 HB2 0.00 0.04 0.06 -0.04 2.15 2.20 1dmdA1 GLN 4 HB3 0.00 0.04 0.16 -0.04 2.02 2.18 1dmdA1 GLN 4 HG2 0.00 -0.04 0.15 -0.04 2.40 2.47 1dmdA1 GLN 4 HG3 0.00 0.05 0.06 -0.04 2.39 2.46 1dmdA1 GLN 4 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 1dmdA1 GLN 4 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 1dmdA1 LYS 5 H 0.00 -0.03 -0.50 -0.55 8.42 7.34 1dmdA1 LYS 5 HA 0.00 0.25 0.81 -0.75 4.32 4.63 1dmdA1 LYS 5 HB2 0.00 -0.04 -0.00 -0.04 1.87 1.78 1dmdA1 LYS 5 HB3 0.00 0.07 0.10 -0.04 1.79 1.92 1dmdA1 LYS 5 HG2 0.00 0.14 -0.08 -0.04 1.46 1.48 1dmdA1 LYS 5 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 1dmdA1 LYS 5 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 1dmdA1 LYS 5 HD3 0.00 0.01 0.01 -0.04 1.68 1.65 1dmdA1 LYS 5 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1dmdA1 LYS 5 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1dmdA1 CYS 6 H 0.00 0.09 -0.29 -0.55 8.50 7.76 1dmdA1 CYS 6 HA 0.00 0.25 0.37 -0.75 4.58 4.45 1dmdA1 CYS 6 HB2 0.00 -0.10 0.01 -0.04 2.97 2.83 1dmdA1 CYS 6 HB3 0.00 0.07 -0.09 -0.04 2.97 2.91 1dmdA1 THR 7 H 0.00 0.07 -0.23 -0.55 8.28 7.57 1dmdA1 THR 7 HA 0.00 0.12 0.31 -0.75 4.39 4.06 1dmdA1 THR 7 HB 0.00 -0.08 0.06 -0.04 4.32 4.26 1dmdA1 THR 7 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 1dmdA1 SER 8 H 0.00 0.14 -0.10 -0.55 8.46 7.95 1dmdA1 SER 8 HA 0.00 0.20 0.60 -0.75 4.49 4.54 1dmdA1 SER 8 HB2 0.00 0.03 0.14 -0.04 3.95 4.07 1dmdA1 SER 8 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 1dmdA1 GLY 9 H 0.00 0.09 -1.66 -0.55 8.43 6.31 1dmdA1 GLY 9 HA2 0.00 0.16 0.48 -0.51 4.01 4.14 1dmdA1 GLY 9 HA3 0.00 -0.00 0.13 -0.51 4.01 3.63 1dmdA1 CYS 10 H 0.00 0.21 -0.11 -0.55 8.50 8.05 1dmdA1 CYS 10 HA 0.00 -0.07 0.61 -0.75 4.58 4.36 1dmdA1 CYS 10 HB2 0.00 0.17 0.14 -0.04 2.97 3.23 1dmdA1 CYS 10 HB3 0.00 0.03 0.13 -0.04 2.97 3.09 1dmdA1 LYS 11 H 0.00 0.17 0.24 -0.55 8.42 8.29 1dmdA1 LYS 11 HA 0.00 0.18 0.59 -0.75 4.32 4.34 1dmdA1 LYS 11 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 1dmdA1 LYS 11 HB3 0.00 0.12 0.04 -0.04 1.79 1.91 1dmdA1 LYS 11 HG2 0.00 0.05 0.03 -0.04 1.46 1.50 1dmdA1 LYS 11 HG3 0.00 -0.07 -0.15 -0.04 1.46 1.20 1dmdA1 LYS 11 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 1dmdA1 LYS 11 HD3 0.00 -0.05 -0.13 -0.04 1.68 1.45 1dmdA1 LYS 11 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 1dmdA1 LYS 11 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1dmdA1 CYS 12 H 0.00 0.03 -0.17 -0.55 8.50 7.81 1dmdA1 CYS 12 HA 0.00 0.01 0.51 -0.75 4.58 4.34 1dmdA1 CYS 12 HB2 0.00 0.03 0.02 -0.04 2.97 2.99 1dmdA1 CYS 12 HB3 0.00 0.00 -0.12 -0.04 2.97 2.82 1dmdA1 ALA 13 H 0.00 0.11 0.22 -0.55 8.40 8.18 1dmdA1 ALA 13 HA 0.00 0.22 0.57 -0.75 4.34 4.37 1dmdA1 ALA 13 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1dmdA1 THR 14 H 0.00 -0.01 0.04 -0.55 8.28 7.76 1dmdA1 THR 14 HA 0.00 0.27 0.55 -0.75 4.39 4.45 1dmdA1 THR 14 HB 0.00 -0.24 0.03 -0.04 4.32 4.07 1dmdA1 THR 14 HG23 0.00 0.04 0.13 -0.04 1.22 1.34 1dmdA1 LYS 15 H 0.00 0.26 0.13 -0.55 8.42 8.26 1dmdA1 LYS 15 HA 0.00 0.11 0.34 -0.75 4.32 4.02 1dmdA1 LYS 15 HB2 0.00 0.08 0.02 -0.04 1.87 1.93 1dmdA1 LYS 15 HB3 0.00 0.12 0.05 -0.04 1.79 1.92 1dmdA1 LYS 15 HG2 0.00 -0.19 0.09 -0.04 1.46 1.32 1dmdA1 LYS 15 HG3 0.00 0.07 -0.03 -0.04 1.46 1.46 1dmdA1 LYS 15 HD2 0.00 0.11 0.01 -0.04 1.69 1.77 1dmdA1 LYS 15 HD3 0.00 -0.06 0.09 -0.04 1.68 1.67 1dmdA1 LYS 15 HE2 0.00 -0.06 0.06 -0.04 2.99 2.96 1dmdA1 LYS 15 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1dmdA1 GLU 16 H 0.00 -0.03 -0.59 -0.55 8.60 7.43 1dmdA1 GLU 16 HA 0.00 0.18 0.47 -0.75 4.29 4.19 1dmdA1 GLU 16 HB2 0.00 -0.09 0.06 -0.04 2.09 2.02 1dmdA1 GLU 16 HB3 0.00 0.08 -0.03 -0.04 1.99 2.00 1dmdA1 GLU 16 HG2 0.00 -0.07 -0.02 -0.04 2.34 2.22 1dmdA1 GLU 16 HG3 0.00 0.05 -0.00 -0.04 2.34 2.35 1dmdA1 GLU 17 H 0.00 0.07 -0.06 -0.55 8.60 8.06 1dmdA1 GLU 17 HA 0.00 0.19 0.52 -0.75 4.29 4.24 1dmdA1 GLU 17 HB2 0.00 -0.16 0.17 -0.04 2.09 2.07 1dmdA1 GLU 17 HB3 0.00 0.14 0.15 -0.04 1.99 2.24 1dmdA1 GLU 17 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 1dmdA1 GLU 17 HG3 0.00 -0.16 0.16 -0.04 2.34 2.30 1dmdA1 CYS 18 H 0.00 0.23 -0.49 -0.55 8.50 7.69 1dmdA1 CYS 18 HA 0.00 -0.05 0.37 -0.75 4.58 4.14 1dmdA1 CYS 18 HB2 0.00 0.02 0.00 -0.04 2.97 2.95 1dmdA1 CYS 18 HB3 0.00 0.24 -0.12 -0.04 2.97 3.04 1dmdA1 SER 19 H 0.00 0.25 -0.58 -0.55 8.46 7.58 1dmdA1 SER 19 HA 0.00 0.25 0.52 -0.75 4.49 4.50 1dmdA1 SER 19 HB2 0.00 0.12 0.13 -0.04 3.95 4.15 1dmdA1 SER 19 HB3 0.00 -0.03 0.07 -0.04 3.93 3.92 1dmdA1 LYS 20 H 0.00 0.19 -0.87 -0.55 8.42 7.18 1dmdA1 LYS 20 HA 0.00 0.15 0.79 -0.75 4.32 4.51 1dmdA1 LYS 20 HB2 0.00 -0.04 0.04 -0.04 1.87 1.82 1dmdA1 LYS 20 HB3 0.00 0.21 0.19 -0.04 1.79 2.15 1dmdA1 LYS 20 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.35 1dmdA1 LYS 20 HG3 0.00 0.01 -0.35 -0.04 1.46 1.07 1dmdA1 LYS 20 HD2 0.00 0.03 0.10 -0.04 1.69 1.78 1dmdA1 LYS 20 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1dmdA1 LYS 20 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1dmdA1 LYS 20 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1dmdA1 THR 21 H 0.00 0.13 0.11 -0.55 8.28 7.97 1dmdA1 THR 21 HA 0.00 0.20 0.85 -0.75 4.39 4.69 1dmdA1 THR 21 HB 0.00 0.03 0.03 -0.04 4.32 4.34 1dmdA1 THR 21 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1dmdA1 CYS 22 H 0.00 0.36 0.09 -0.55 8.50 8.40 1dmdA1 CYS 22 HA 0.00 0.12 0.62 -0.75 4.58 4.56 1dmdA1 CYS 22 HB2 0.00 0.05 0.18 -0.04 2.97 3.16 1dmdA1 CYS 22 HB3 0.00 -0.03 0.22 -0.04 2.97 3.12 1dmdA1 THR 23 H 0.00 0.00 0.20 -0.55 8.28 7.94 1dmdA1 THR 23 HA 0.00 0.24 0.85 -0.75 4.39 4.72 1dmdA1 THR 23 HB 0.00 -0.01 -0.04 -0.04 4.32 4.23 1dmdA1 THR 23 HG23 0.00 0.00 0.07 -0.04 1.22 1.25 1dmdA1 LYS 24 H 0.00 -0.09 0.18 -0.55 8.42 7.96 1dmdA1 LYS 24 HA 0.00 0.20 0.68 -0.75 4.32 4.45 1dmdA1 LYS 24 HB2 0.00 -0.12 -0.14 -0.04 1.87 1.57 1dmdA1 LYS 24 HB3 0.00 0.11 -0.09 -0.04 1.79 1.76 1dmdA1 LYS 24 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 1dmdA1 LYS 24 HG3 0.00 0.04 0.14 -0.04 1.46 1.60 1dmdA1 LYS 24 HD2 0.00 0.28 -0.22 -0.04 1.69 1.70 1dmdA1 LYS 24 HD3 0.00 -0.07 -0.14 -0.04 1.68 1.42 1dmdA1 LYS 24 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1dmdA1 LYS 24 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1dmdA1 PRO 25 HA 0.00 -0.10 0.47 -0.51 4.44 4.30 1dmdA1 PRO 25 HB2 0.00 0.13 0.15 -0.04 2.28 2.52 1dmdA1 PRO 25 HB3 0.00 0.13 -0.04 -0.04 2.02 2.07 1dmdA1 PRO 25 HG2 0.00 -0.00 0.12 -0.04 2.03 2.11 1dmdA1 PRO 25 HG3 0.00 0.10 0.03 -0.04 2.03 2.12 1dmdA1 PRO 25 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 1dmdA1 PRO 25 HD3 0.00 0.12 0.16 -0.04 3.65 3.88 1dmdA1 CYS 26 H 0.00 0.10 0.26 -0.55 8.50 8.32 1dmdA1 CYS 26 HA 0.00 0.23 0.18 -0.75 4.58 4.24 1dmdA1 CYS 26 HB2 0.00 -0.10 0.16 -0.04 2.97 2.98 1dmdA1 CYS 26 HB3 0.00 -0.15 0.13 -0.04 2.97 2.91 1dmdA1 SER 27 H 0.00 0.06 -0.11 -0.55 8.46 7.86 1dmdA1 SER 27 HA 0.00 0.22 0.51 -0.75 4.49 4.47 1dmdA1 SER 27 HB2 0.00 0.13 0.13 -0.04 3.95 4.17 1dmdA1 SER 27 HB3 0.00 -0.06 0.13 -0.04 3.93 3.96 1dmdA1 CYS 28 H 0.00 -0.18 -0.97 -0.55 8.50 6.80 1dmdA1 CYS 28 HA 0.00 0.17 0.65 -0.75 4.58 4.65 1dmdA1 CYS 28 HB2 0.00 0.01 -0.03 -0.04 2.97 2.90 1dmdA1 CYS 28 HB3 0.00 0.10 -0.05 -0.04 2.97 2.97 1dmdA1 CYS 29 H 0.00 -0.23 -0.06 -0.55 8.50 7.66 1dmdA1 CYS 29 HA 0.00 0.12 0.30 -0.75 4.58 4.25 1dmdA1 CYS 29 HB2 0.00 0.10 0.10 -0.04 2.97 3.13 1dmdA1 CYS 29 HB3 0.00 -0.03 0.08 -0.04 2.97 2.98 1dmdA1 PRO 30 HA 0.00 0.12 0.34 -0.51 4.44 4.40 1dmdA1 PRO 30 HB2 0.00 0.08 0.02 -0.04 2.28 2.34 1dmdA1 PRO 30 HB3 0.00 0.01 0.06 -0.04 2.02 2.04 1dmdA1 PRO 30 HG2 0.00 0.13 -0.12 -0.04 2.03 2.01 1dmdA1 PRO 30 HG3 0.00 -0.26 -0.26 -0.04 2.03 1.46 1dmdA1 PRO 30 HD2 0.00 0.04 0.00 -0.04 3.68 3.69 1dmdA1 PRO 30 HD3 0.00 0.12 -0.14 -0.04 3.65 3.58 1dmdA1 LYS 31 H 0.00 0.01 0.03 -0.55 8.42 7.90 1dmdA1 LYS 31 HA 0.00 0.27 0.39 -0.75 4.32 4.23 1dmdA1 LYS 31 HB2 0.00 0.02 0.06 -0.04 1.87 1.91 1dmdA1 LYS 31 HB3 0.00 0.06 0.01 -0.04 1.79 1.82 1dmdA1 LYS 31 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1dmdA1 LYS 31 HG3 0.00 -0.08 0.10 -0.04 1.46 1.43 1dmdA1 LYS 31 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1dmdA1 LYS 31 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1dmdA1 LYS 31 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1dmdA1 LYS 31 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96