============================================================================= 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 ============================================================================= 1dmdA4 SER 1 HA 0.00 -0.02 0.28 -0.75 4.49 3.99 1dmdA4 SER 1 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1dmdA4 SER 1 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 1dmdA4 PRO 2 HA 0.00 -0.03 0.60 -0.51 4.44 4.50 1dmdA4 PRO 2 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 1dmdA4 PRO 2 HB3 0.00 -0.01 0.02 -0.04 2.02 2.00 1dmdA4 PRO 2 HG2 0.00 0.08 0.08 -0.04 2.03 2.16 1dmdA4 PRO 2 HG3 0.00 0.11 -0.03 -0.04 2.03 2.06 1dmdA4 PRO 2 HD2 0.00 0.19 0.20 -0.04 3.68 4.03 1dmdA4 PRO 2 HD3 0.00 0.12 0.26 -0.04 3.65 3.99 1dmdA4 CYS 3 H 0.00 0.08 0.21 -0.55 8.50 8.24 1dmdA4 CYS 3 HA 0.00 0.21 0.42 -0.75 4.58 4.46 1dmdA4 CYS 3 HB2 0.00 -0.11 0.23 -0.04 2.97 3.05 1dmdA4 CYS 3 HB3 0.00 0.14 0.17 -0.04 2.97 3.24 1dmdA4 GLN 4 H 0.00 0.23 0.12 -0.55 8.47 8.27 1dmdA4 GLN 4 HA 0.00 0.16 0.58 -0.75 4.36 4.34 1dmdA4 GLN 4 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 1dmdA4 GLN 4 HB3 0.00 0.03 0.13 -0.04 2.02 2.13 1dmdA4 GLN 4 HG2 0.00 0.02 0.14 -0.04 2.40 2.52 1dmdA4 GLN 4 HG3 0.00 -0.01 0.21 -0.04 2.39 2.55 1dmdA4 GLN 4 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 1dmdA4 GLN 4 HE22 0.00 0.01 0.03 -0.04 7.69 7.68 1dmdA4 LYS 5 H 0.00 -0.04 -0.82 -0.55 8.42 7.01 1dmdA4 LYS 5 HA 0.00 0.20 0.55 -0.75 4.32 4.31 1dmdA4 LYS 5 HB2 0.00 -0.07 -0.18 -0.04 1.87 1.58 1dmdA4 LYS 5 HB3 0.00 0.04 0.05 -0.04 1.79 1.84 1dmdA4 LYS 5 HG2 0.00 0.05 0.13 -0.04 1.46 1.60 1dmdA4 LYS 5 HG3 0.00 0.00 -0.12 -0.04 1.46 1.31 1dmdA4 LYS 5 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1dmdA4 LYS 5 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1dmdA4 LYS 5 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 1dmdA4 LYS 5 HE3 0.00 0.01 0.04 -0.04 2.99 2.99 1dmdA4 CYS 6 H 0.00 0.11 -0.13 -0.55 8.50 7.93 1dmdA4 CYS 6 HA 0.00 0.25 0.45 -0.75 4.58 4.52 1dmdA4 CYS 6 HB2 0.00 -0.10 0.05 -0.04 2.97 2.88 1dmdA4 CYS 6 HB3 0.00 0.08 -0.08 -0.04 2.97 2.93 1dmdA4 THR 7 H 0.00 0.11 -0.02 -0.55 8.28 7.82 1dmdA4 THR 7 HA 0.00 0.12 0.37 -0.75 4.39 4.13 1dmdA4 THR 7 HB 0.00 -0.09 0.12 -0.04 4.32 4.30 1dmdA4 THR 7 HG23 0.00 0.03 -0.07 -0.04 1.22 1.13 1dmdA4 SER 8 H 0.00 0.12 -0.11 -0.55 8.46 7.92 1dmdA4 SER 8 HA 0.00 0.21 0.62 -0.75 4.49 4.56 1dmdA4 SER 8 HB2 0.00 0.04 0.14 -0.04 3.95 4.09 1dmdA4 SER 8 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1dmdA4 GLY 9 H 0.00 0.12 -1.60 -0.55 8.43 6.40 1dmdA4 GLY 9 HA2 0.00 0.16 0.46 -0.51 4.01 4.13 1dmdA4 GLY 9 HA3 0.00 0.00 0.05 -0.51 4.01 3.55 1dmdA4 CYS 10 H 0.00 0.34 -0.04 -0.55 8.50 8.25 1dmdA4 CYS 10 HA 0.00 -0.15 0.53 -0.75 4.58 4.21 1dmdA4 CYS 10 HB2 0.00 0.18 0.20 -0.04 2.97 3.31 1dmdA4 CYS 10 HB3 0.00 0.03 0.16 -0.04 2.97 3.12 1dmdA4 LYS 11 H 0.00 0.13 0.34 -0.55 8.42 8.33 1dmdA4 LYS 11 HA 0.00 0.20 0.71 -0.75 4.32 4.47 1dmdA4 LYS 11 HB2 0.00 0.15 0.15 -0.04 1.87 2.13 1dmdA4 LYS 11 HB3 0.00 -0.08 0.03 -0.04 1.79 1.70 1dmdA4 LYS 11 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 1dmdA4 LYS 11 HG3 0.00 0.02 0.01 -0.04 1.46 1.44 1dmdA4 LYS 11 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 1dmdA4 LYS 11 HD3 0.00 -0.02 0.06 -0.04 1.68 1.67 1dmdA4 LYS 11 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1dmdA4 LYS 11 HE3 0.00 0.03 0.01 -0.04 2.99 3.00 1dmdA4 CYS 12 H 0.00 0.03 -0.14 -0.55 8.50 7.85 1dmdA4 CYS 12 HA 0.00 -0.00 0.47 -0.75 4.58 4.30 1dmdA4 CYS 12 HB2 0.00 0.03 0.04 -0.04 2.97 3.00 1dmdA4 CYS 12 HB3 0.00 -0.01 -0.10 -0.04 2.97 2.82 1dmdA4 ALA 13 H 0.00 0.11 0.23 -0.55 8.40 8.19 1dmdA4 ALA 13 HA 0.00 0.22 0.57 -0.75 4.34 4.37 1dmdA4 ALA 13 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 1dmdA4 THR 14 H 0.00 -0.01 0.06 -0.55 8.28 7.78 1dmdA4 THR 14 HA 0.00 0.27 0.51 -0.75 4.39 4.41 1dmdA4 THR 14 HB 0.00 0.24 0.05 -0.04 4.32 4.56 1dmdA4 THR 14 HG23 0.00 -0.05 -0.12 -0.04 1.22 1.00 1dmdA4 LYS 15 H 0.00 0.28 0.13 -0.55 8.42 8.28 1dmdA4 LYS 15 HA 0.00 0.10 0.36 -0.75 4.32 4.02 1dmdA4 LYS 15 HB2 0.00 0.09 0.05 -0.04 1.87 1.97 1dmdA4 LYS 15 HB3 0.00 0.08 0.09 -0.04 1.79 1.91 1dmdA4 LYS 15 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 1dmdA4 LYS 15 HG3 0.00 -0.12 -0.09 -0.04 1.46 1.22 1dmdA4 LYS 15 HD2 0.00 0.01 -0.07 -0.04 1.69 1.58 1dmdA4 LYS 15 HD3 0.00 0.02 -0.18 -0.04 1.68 1.48 1dmdA4 LYS 15 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1dmdA4 LYS 15 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1dmdA4 GLU 16 H 0.00 0.00 -0.50 -0.55 8.60 7.55 1dmdA4 GLU 16 HA 0.00 0.18 0.45 -0.75 4.29 4.17 1dmdA4 GLU 16 HB2 0.00 -0.04 0.06 -0.04 2.09 2.07 1dmdA4 GLU 16 HB3 0.00 0.03 -0.05 -0.04 1.99 1.93 1dmdA4 GLU 16 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1dmdA4 GLU 16 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1dmdA4 GLU 17 H 0.00 0.08 -0.12 -0.55 8.60 8.01 1dmdA4 GLU 17 HA 0.00 0.21 0.60 -0.75 4.29 4.35 1dmdA4 GLU 17 HB2 0.00 -0.19 0.21 -0.04 2.09 2.07 1dmdA4 GLU 17 HB3 0.00 0.17 0.16 -0.04 1.99 2.28 1dmdA4 GLU 17 HG2 0.00 -0.13 0.08 -0.04 2.34 2.25 1dmdA4 GLU 17 HG3 0.00 -0.05 0.16 -0.04 2.34 2.40 1dmdA4 CYS 18 H 0.00 0.28 -0.29 -0.55 8.50 7.95 1dmdA4 CYS 18 HA 0.00 -0.04 0.39 -0.75 4.58 4.18 1dmdA4 CYS 18 HB2 0.00 0.03 -0.02 -0.04 2.97 2.94 1dmdA4 CYS 18 HB3 0.00 0.18 -0.08 -0.04 2.97 3.04 1dmdA4 SER 19 H 0.00 0.25 -0.50 -0.55 8.46 7.66 1dmdA4 SER 19 HA 0.00 0.25 0.51 -0.75 4.49 4.50 1dmdA4 SER 19 HB2 0.00 0.09 0.08 -0.04 3.95 4.08 1dmdA4 SER 19 HB3 0.00 -0.03 0.09 -0.04 3.93 3.94 1dmdA4 LYS 20 H 0.00 0.15 -0.97 -0.55 8.42 7.05 1dmdA4 LYS 20 HA 0.00 0.10 0.64 -0.75 4.32 4.31 1dmdA4 LYS 20 HB2 0.00 -0.05 0.09 -0.04 1.87 1.87 1dmdA4 LYS 20 HB3 0.00 0.09 0.20 -0.04 1.79 2.05 1dmdA4 LYS 20 HG2 0.00 -0.02 -0.13 -0.04 1.46 1.26 1dmdA4 LYS 20 HG3 0.00 0.01 0.05 -0.04 1.46 1.47 1dmdA4 LYS 20 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1dmdA4 LYS 20 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1dmdA4 LYS 20 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1dmdA4 LYS 20 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1dmdA4 THR 21 H 0.00 0.17 0.10 -0.55 8.28 8.00 1dmdA4 THR 21 HA 0.00 0.17 0.77 -0.75 4.39 4.58 1dmdA4 THR 21 HB 0.00 0.03 0.06 -0.04 4.32 4.37 1dmdA4 THR 21 HG23 0.00 -0.01 0.06 -0.04 1.22 1.24 1dmdA4 CYS 22 H 0.00 0.40 0.02 -0.55 8.50 8.37 1dmdA4 CYS 22 HA 0.00 0.12 0.62 -0.75 4.58 4.57 1dmdA4 CYS 22 HB2 0.00 0.04 0.15 -0.04 2.97 3.11 1dmdA4 CYS 22 HB3 0.00 -0.02 0.21 -0.04 2.97 3.11 1dmdA4 THR 23 H 0.00 0.04 0.19 -0.55 8.28 7.95 1dmdA4 THR 23 HA 0.00 0.23 0.85 -0.75 4.39 4.71 1dmdA4 THR 23 HB 0.00 -0.02 -0.01 -0.04 4.32 4.25 1dmdA4 THR 23 HG23 0.00 0.00 0.08 -0.04 1.22 1.26 1dmdA4 LYS 24 H 0.00 -0.04 0.16 -0.55 8.42 7.99 1dmdA4 LYS 24 HA 0.00 0.18 0.63 -0.75 4.32 4.38 1dmdA4 LYS 24 HB2 0.00 0.13 -0.07 -0.04 1.87 1.89 1dmdA4 LYS 24 HB3 0.00 0.06 -0.03 -0.04 1.79 1.77 1dmdA4 LYS 24 HG2 0.00 0.00 -0.22 -0.04 1.46 1.20 1dmdA4 LYS 24 HG3 0.00 -0.17 0.01 -0.04 1.46 1.26 1dmdA4 LYS 24 HD2 0.00 0.06 -0.11 -0.04 1.69 1.60 1dmdA4 LYS 24 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.54 1dmdA4 LYS 24 HE2 0.00 -0.12 -0.10 -0.04 2.99 2.73 1dmdA4 LYS 24 HE3 0.00 0.11 -0.42 -0.04 2.99 2.63 1dmdA4 PRO 25 HA 0.00 -0.11 0.46 -0.51 4.44 4.28 1dmdA4 PRO 25 HB2 0.00 0.25 0.09 -0.04 2.28 2.58 1dmdA4 PRO 25 HB3 0.00 -0.04 -0.09 -0.04 2.02 1.84 1dmdA4 PRO 25 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1dmdA4 PRO 25 HG3 0.00 -0.01 -0.01 -0.04 2.03 1.97 1dmdA4 PRO 25 HD2 0.00 0.11 0.14 -0.04 3.68 3.89 1dmdA4 PRO 25 HD3 0.00 0.11 0.14 -0.04 3.65 3.86 1dmdA4 CYS 26 H 0.00 0.06 0.24 -0.55 8.50 8.26 1dmdA4 CYS 26 HA 0.00 0.34 0.17 -0.75 4.58 4.34 1dmdA4 CYS 26 HB2 0.00 -0.17 0.07 -0.04 2.97 2.83 1dmdA4 CYS 26 HB3 0.00 -0.22 -0.47 -0.04 2.97 2.24 1dmdA4 SER 27 H 0.00 -0.00 -0.06 -0.55 8.46 7.85 1dmdA4 SER 27 HA 0.00 0.23 0.53 -0.75 4.49 4.49 1dmdA4 SER 27 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 1dmdA4 SER 27 HB3 0.00 -0.05 0.12 -0.04 3.93 3.96 1dmdA4 CYS 28 H 0.00 -0.20 -0.91 -0.55 8.50 6.85 1dmdA4 CYS 28 HA 0.00 0.21 0.75 -0.75 4.58 4.78 1dmdA4 CYS 28 HB2 0.00 0.04 -0.05 -0.04 2.97 2.92 1dmdA4 CYS 28 HB3 0.00 0.06 -0.08 -0.04 2.97 2.91 1dmdA4 CYS 29 H 0.00 -0.23 -0.08 -0.55 8.50 7.64 1dmdA4 CYS 29 HA 0.00 0.11 0.31 -0.75 4.58 4.24 1dmdA4 CYS 29 HB2 0.00 0.08 0.09 -0.04 2.97 3.09 1dmdA4 CYS 29 HB3 0.00 -0.03 0.09 -0.04 2.97 2.99 1dmdA4 PRO 30 HA 0.00 0.14 0.33 -0.51 4.44 4.40 1dmdA4 PRO 30 HB2 0.00 0.12 0.04 -0.04 2.28 2.40 1dmdA4 PRO 30 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1dmdA4 PRO 30 HG2 0.00 0.08 -0.12 -0.04 2.03 1.94 1dmdA4 PRO 30 HG3 0.00 -0.22 -0.24 -0.04 2.03 1.53 1dmdA4 PRO 30 HD2 0.00 0.03 0.01 -0.04 3.68 3.68 1dmdA4 PRO 30 HD3 0.00 0.13 -0.09 -0.04 3.65 3.65 1dmdA4 LYS 31 H 0.00 0.05 0.02 -0.55 8.42 7.94 1dmdA4 LYS 31 HA 0.00 0.34 0.63 -0.75 4.32 4.53 1dmdA4 LYS 31 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 1dmdA4 LYS 31 HB3 0.00 0.08 -0.06 -0.04 1.79 1.77 1dmdA4 LYS 31 HG2 0.00 -0.06 0.09 -0.04 1.46 1.45 1dmdA4 LYS 31 HG3 0.00 -0.01 0.06 -0.04 1.46 1.46 1dmdA4 LYS 31 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 1dmdA4 LYS 31 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 1dmdA4 LYS 31 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1dmdA4 LYS 31 HE3 0.00 0.00 0.02 -0.04 2.99 2.97