============================================================================= 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 ============================================================================= 1dmdA10 SER 1 HA 0.00 -0.01 0.25 -0.75 4.49 3.98 1dmdA10 SER 1 HB2 0.00 -0.02 0.04 -0.04 3.95 3.94 1dmdA10 SER 1 HB3 0.00 -0.02 -0.06 -0.04 3.93 3.81 1dmdA10 PRO 2 HA 0.00 -0.01 0.60 -0.51 4.44 4.52 1dmdA10 PRO 2 HB2 0.00 0.02 -0.07 -0.04 2.28 2.19 1dmdA10 PRO 2 HB3 0.00 -0.09 0.07 -0.04 2.02 1.96 1dmdA10 PRO 2 HG2 0.00 0.09 0.01 -0.04 2.03 2.09 1dmdA10 PRO 2 HG3 0.00 0.10 -0.04 -0.04 2.03 2.05 1dmdA10 PRO 2 HD2 0.00 0.16 0.18 -0.04 3.68 3.98 1dmdA10 PRO 2 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 1dmdA10 CYS 3 H 0.00 0.05 0.20 -0.55 8.50 8.21 1dmdA10 CYS 3 HA 0.00 0.23 0.45 -0.75 4.58 4.51 1dmdA10 CYS 3 HB2 0.00 -0.10 0.26 -0.04 2.97 3.08 1dmdA10 CYS 3 HB3 0.00 0.13 0.19 -0.04 2.97 3.24 1dmdA10 GLN 4 H 0.00 0.23 0.16 -0.55 8.47 8.31 1dmdA10 GLN 4 HA 0.00 0.15 0.51 -0.75 4.36 4.26 1dmdA10 GLN 4 HB2 0.00 0.04 0.19 -0.04 2.15 2.34 1dmdA10 GLN 4 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 1dmdA10 GLN 4 HG2 0.00 -0.08 0.07 -0.04 2.40 2.35 1dmdA10 GLN 4 HG3 0.00 0.04 -0.19 -0.04 2.39 2.20 1dmdA10 GLN 4 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 1dmdA10 GLN 4 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1dmdA10 LYS 5 H 0.00 -0.04 -0.69 -0.55 8.42 7.13 1dmdA10 LYS 5 HA 0.00 0.24 0.79 -0.75 4.32 4.59 1dmdA10 LYS 5 HB2 0.00 -0.05 -0.03 -0.04 1.87 1.75 1dmdA10 LYS 5 HB3 0.00 0.05 0.08 -0.04 1.79 1.88 1dmdA10 LYS 5 HG2 0.00 0.03 0.07 -0.04 1.46 1.52 1dmdA10 LYS 5 HG3 0.00 0.05 -0.19 -0.04 1.46 1.28 1dmdA10 LYS 5 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1dmdA10 LYS 5 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1dmdA10 LYS 5 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1dmdA10 LYS 5 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.82 1dmdA10 CYS 6 H 0.00 0.15 -0.20 -0.55 8.50 7.90 1dmdA10 CYS 6 HA 0.00 0.26 0.43 -0.75 4.58 4.51 1dmdA10 CYS 6 HB2 0.00 -0.09 0.04 -0.04 2.97 2.88 1dmdA10 CYS 6 HB3 0.00 0.06 -0.05 -0.04 2.97 2.93 1dmdA10 THR 7 H 0.00 0.08 -0.17 -0.55 8.28 7.64 1dmdA10 THR 7 HA 0.00 0.12 0.32 -0.75 4.39 4.07 1dmdA10 THR 7 HB 0.00 -0.07 0.07 -0.04 4.32 4.28 1dmdA10 THR 7 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1dmdA10 SER 8 H 0.00 0.14 -0.08 -0.55 8.46 7.96 1dmdA10 SER 8 HA 0.00 0.20 0.61 -0.75 4.49 4.55 1dmdA10 SER 8 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 1dmdA10 SER 8 HB3 0.00 0.03 0.15 -0.04 3.93 4.07 1dmdA10 GLY 9 H 0.00 0.10 -1.65 -0.55 8.43 6.33 1dmdA10 GLY 9 HA2 0.00 0.17 0.48 -0.51 4.01 4.15 1dmdA10 GLY 9 HA3 0.00 -0.01 0.11 -0.51 4.01 3.60 1dmdA10 CYS 10 H 0.00 0.21 -0.12 -0.55 8.50 8.04 1dmdA10 CYS 10 HA 0.00 -0.06 0.60 -0.75 4.58 4.37 1dmdA10 CYS 10 HB2 0.00 0.16 0.14 -0.04 2.97 3.22 1dmdA10 CYS 10 HB3 0.00 0.03 0.13 -0.04 2.97 3.09 1dmdA10 LYS 11 H 0.00 0.19 0.25 -0.55 8.42 8.31 1dmdA10 LYS 11 HA 0.00 0.18 0.62 -0.75 4.32 4.37 1dmdA10 LYS 11 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 1dmdA10 LYS 11 HB3 0.00 -0.05 0.09 -0.04 1.79 1.78 1dmdA10 LYS 11 HG2 0.00 0.02 -0.25 -0.04 1.46 1.18 1dmdA10 LYS 11 HG3 0.00 0.17 0.03 -0.04 1.46 1.62 1dmdA10 LYS 11 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1dmdA10 LYS 11 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 1dmdA10 LYS 11 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1dmdA10 LYS 11 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 1dmdA10 CYS 12 H 0.00 0.04 -0.17 -0.55 8.50 7.83 1dmdA10 CYS 12 HA 0.00 -0.00 0.50 -0.75 4.58 4.33 1dmdA10 CYS 12 HB2 0.00 0.03 0.02 -0.04 2.97 2.97 1dmdA10 CYS 12 HB3 0.00 -0.03 -0.12 -0.04 2.97 2.77 1dmdA10 ALA 13 H 0.00 0.09 0.22 -0.55 8.40 8.17 1dmdA10 ALA 13 HA 0.00 0.24 0.66 -0.75 4.34 4.49 1dmdA10 ALA 13 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1dmdA10 THR 14 H 0.00 -0.01 0.12 -0.55 8.28 7.84 1dmdA10 THR 14 HA 0.00 0.27 0.67 -0.75 4.39 4.58 1dmdA10 THR 14 HB 0.00 0.21 -0.05 -0.04 4.32 4.44 1dmdA10 THR 14 HG23 0.00 -0.05 0.02 -0.04 1.22 1.15 1dmdA10 LYS 15 H 0.00 0.27 0.12 -0.55 8.42 8.25 1dmdA10 LYS 15 HA 0.00 0.08 0.30 -0.75 4.32 3.95 1dmdA10 LYS 15 HB2 0.00 0.03 -0.01 -0.04 1.87 1.85 1dmdA10 LYS 15 HB3 0.00 0.10 0.04 -0.04 1.79 1.89 1dmdA10 LYS 15 HG2 0.00 -0.07 0.08 -0.04 1.46 1.43 1dmdA10 LYS 15 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 1dmdA10 LYS 15 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1dmdA10 LYS 15 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1dmdA10 LYS 15 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1dmdA10 LYS 15 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 1dmdA10 GLU 16 H 0.00 -0.01 -0.59 -0.55 8.60 7.46 1dmdA10 GLU 16 HA 0.00 0.15 0.39 -0.75 4.29 4.07 1dmdA10 GLU 16 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 1dmdA10 GLU 16 HB3 0.00 -0.04 0.05 -0.04 1.99 1.95 1dmdA10 GLU 16 HG2 0.00 0.04 -0.06 -0.04 2.34 2.28 1dmdA10 GLU 16 HG3 0.00 0.03 0.02 -0.04 2.34 2.34 1dmdA10 GLU 17 H 0.00 0.10 -0.04 -0.55 8.60 8.11 1dmdA10 GLU 17 HA 0.00 0.16 0.47 -0.75 4.29 4.16 1dmdA10 GLU 17 HB2 0.00 -0.16 0.17 -0.04 2.09 2.06 1dmdA10 GLU 17 HB3 0.00 0.13 0.10 -0.04 1.99 2.19 1dmdA10 GLU 17 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 1dmdA10 GLU 17 HG3 0.00 -0.16 0.17 -0.04 2.34 2.31 1dmdA10 CYS 18 H 0.00 0.33 -0.41 -0.55 8.50 7.87 1dmdA10 CYS 18 HA 0.00 -0.02 0.40 -0.75 4.58 4.20 1dmdA10 CYS 18 HB2 0.00 -0.03 -0.07 -0.04 2.97 2.84 1dmdA10 CYS 18 HB3 0.00 0.18 -0.01 -0.04 2.97 3.10 1dmdA10 SER 19 H 0.00 0.43 -0.36 -0.55 8.46 7.99 1dmdA10 SER 19 HA 0.00 0.17 0.47 -0.75 4.49 4.38 1dmdA10 SER 19 HB2 0.00 0.00 0.13 -0.04 3.95 4.04 1dmdA10 SER 19 HB3 0.00 0.08 0.06 -0.04 3.93 4.03 1dmdA10 LYS 20 H 0.00 0.17 -0.87 -0.55 8.42 7.16 1dmdA10 LYS 20 HA 0.00 0.16 0.81 -0.75 4.32 4.54 1dmdA10 LYS 20 HB2 0.00 -0.03 0.02 -0.04 1.87 1.82 1dmdA10 LYS 20 HB3 0.00 0.15 0.13 -0.04 1.79 2.03 1dmdA10 LYS 20 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.33 1dmdA10 LYS 20 HG3 0.00 0.01 0.15 -0.04 1.46 1.58 1dmdA10 LYS 20 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1dmdA10 LYS 20 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1dmdA10 LYS 20 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1dmdA10 LYS 20 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1dmdA10 THR 21 H 0.00 0.16 0.03 -0.55 8.28 7.92 1dmdA10 THR 21 HA 0.00 0.20 0.93 -0.75 4.39 4.77 1dmdA10 THR 21 HB 0.00 -0.05 0.10 -0.04 4.32 4.33 1dmdA10 THR 21 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 1dmdA10 CYS 22 H 0.00 0.44 0.17 -0.55 8.50 8.56 1dmdA10 CYS 22 HA 0.00 0.11 0.64 -0.75 4.58 4.58 1dmdA10 CYS 22 HB2 0.00 0.09 0.15 -0.04 2.97 3.17 1dmdA10 CYS 22 HB3 0.00 -0.05 0.24 -0.04 2.97 3.12 1dmdA10 THR 23 H 0.00 0.05 0.20 -0.55 8.28 7.99 1dmdA10 THR 23 HA 0.00 0.25 0.91 -0.75 4.39 4.80 1dmdA10 THR 23 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 1dmdA10 THR 23 HG23 0.00 0.00 0.07 -0.04 1.22 1.26 1dmdA10 LYS 24 H 0.00 -0.03 0.16 -0.55 8.42 8.00 1dmdA10 LYS 24 HA 0.00 0.14 0.52 -0.75 4.32 4.22 1dmdA10 LYS 24 HB2 0.00 0.06 -0.15 -0.04 1.87 1.74 1dmdA10 LYS 24 HB3 0.00 0.04 0.09 -0.04 1.79 1.89 1dmdA10 LYS 24 HG2 0.00 0.27 -0.76 -0.04 1.46 0.93 1dmdA10 LYS 24 HG3 0.00 -0.17 -0.29 -0.04 1.46 0.95 1dmdA10 LYS 24 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.53 1dmdA10 LYS 24 HD3 0.00 0.06 -0.08 -0.04 1.68 1.62 1dmdA10 LYS 24 HE2 0.00 0.07 -0.08 -0.04 2.99 2.94 1dmdA10 LYS 24 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1dmdA10 PRO 25 HA 0.00 -0.11 0.50 -0.51 4.44 4.32 1dmdA10 PRO 25 HB2 0.00 0.21 0.14 -0.04 2.28 2.59 1dmdA10 PRO 25 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 1dmdA10 PRO 25 HG2 0.00 0.06 0.13 -0.04 2.03 2.17 1dmdA10 PRO 25 HG3 0.00 -0.03 0.04 -0.04 2.03 2.00 1dmdA10 PRO 25 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 1dmdA10 PRO 25 HD3 0.00 0.09 0.16 -0.04 3.65 3.86 1dmdA10 CYS 26 H 0.00 0.09 0.27 -0.55 8.50 8.30 1dmdA10 CYS 26 HA 0.00 0.25 0.16 -0.75 4.58 4.23 1dmdA10 CYS 26 HB2 0.00 -0.11 0.16 -0.04 2.97 2.97 1dmdA10 CYS 26 HB3 0.00 -0.14 0.13 -0.04 2.97 2.91 1dmdA10 SER 27 H 0.00 0.07 -0.06 -0.55 8.46 7.93 1dmdA10 SER 27 HA 0.00 0.24 0.54 -0.75 4.49 4.52 1dmdA10 SER 27 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 1dmdA10 SER 27 HB3 0.00 0.01 0.20 -0.04 3.93 4.09 1dmdA10 CYS 28 H 0.00 -0.18 -0.95 -0.55 8.50 6.82 1dmdA10 CYS 28 HA 0.00 0.18 0.66 -0.75 4.58 4.67 1dmdA10 CYS 28 HB2 0.00 0.01 -0.03 -0.04 2.97 2.91 1dmdA10 CYS 28 HB3 0.00 0.10 -0.04 -0.04 2.97 2.99 1dmdA10 CYS 29 H 0.00 -0.23 -0.07 -0.55 8.50 7.65 1dmdA10 CYS 29 HA 0.00 0.13 0.31 -0.75 4.58 4.27 1dmdA10 CYS 29 HB2 0.00 0.08 0.12 -0.04 2.97 3.13 1dmdA10 CYS 29 HB3 0.00 -0.03 0.10 -0.04 2.97 3.00 1dmdA10 PRO 30 HA 0.00 0.14 0.36 -0.51 4.44 4.43 1dmdA10 PRO 30 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 1dmdA10 PRO 30 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 1dmdA10 PRO 30 HG2 0.00 0.06 -0.07 -0.04 2.03 1.98 1dmdA10 PRO 30 HG3 0.00 -0.15 -0.14 -0.04 2.03 1.70 1dmdA10 PRO 30 HD2 0.00 0.04 0.06 -0.04 3.68 3.73 1dmdA10 PRO 30 HD3 0.00 0.13 -0.07 -0.04 3.65 3.67 1dmdA10 LYS 31 H 0.00 0.06 0.03 -0.55 8.42 7.96 1dmdA10 LYS 31 HA 0.00 0.19 0.44 -0.75 4.32 4.20 1dmdA10 LYS 31 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 1dmdA10 LYS 31 HB3 0.00 0.20 -0.27 -0.04 1.79 1.68 1dmdA10 LYS 31 HG2 0.00 0.01 -0.11 -0.04 1.46 1.32 1dmdA10 LYS 31 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 1dmdA10 LYS 31 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1dmdA10 LYS 31 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1dmdA10 LYS 31 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 1dmdA10 LYS 31 HE3 0.00 0.07 -0.19 -0.04 2.99 2.83