============================================================================= 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 ============================================================================= 1dmcA1 SER 1 HA 0.00 -0.00 0.27 -0.75 4.49 4.00 1dmcA1 SER 1 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 1dmcA1 SER 1 HB3 0.00 0.04 -0.09 -0.04 3.93 3.84 1dmcA1 PRO 2 HA 0.00 -0.02 0.59 -0.51 4.44 4.50 1dmcA1 PRO 2 HB2 0.00 -0.02 -0.06 -0.04 2.28 2.16 1dmcA1 PRO 2 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 1dmcA1 PRO 2 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 1dmcA1 PRO 2 HG3 0.00 0.10 -0.05 -0.04 2.03 2.04 1dmcA1 PRO 2 HD2 0.00 0.17 0.19 -0.04 3.68 4.00 1dmcA1 PRO 2 HD3 0.00 0.17 0.25 -0.04 3.65 4.02 1dmcA1 CYS 3 H 0.00 0.05 0.20 -0.55 8.50 8.20 1dmcA1 CYS 3 HA 0.00 0.21 0.40 -0.75 4.58 4.44 1dmcA1 CYS 3 HB2 0.00 -0.10 0.23 -0.04 2.97 3.06 1dmcA1 CYS 3 HB3 0.00 0.13 0.18 -0.04 2.97 3.23 1dmcA1 GLN 4 H 0.00 0.22 0.13 -0.55 8.47 8.27 1dmcA1 GLN 4 HA 0.00 0.16 0.55 -0.75 4.36 4.32 1dmcA1 GLN 4 HB2 0.00 0.04 0.12 -0.04 2.15 2.27 1dmcA1 GLN 4 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1dmcA1 GLN 4 HG2 0.00 0.01 0.16 -0.04 2.40 2.53 1dmcA1 GLN 4 HG3 0.00 -0.00 0.19 -0.04 2.39 2.54 1dmcA1 GLN 4 HE21 0.00 0.00 0.04 -0.04 6.97 6.97 1dmcA1 GLN 4 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1dmcA1 LYS 5 H 0.00 -0.03 -0.74 -0.55 8.42 7.09 1dmcA1 LYS 5 HA 0.00 0.19 0.60 -0.75 4.32 4.36 1dmcA1 LYS 5 HB2 0.00 -0.06 -0.12 -0.04 1.87 1.65 1dmcA1 LYS 5 HB3 0.00 0.05 0.12 -0.04 1.79 1.92 1dmcA1 LYS 5 HG2 0.00 0.23 0.10 -0.04 1.46 1.76 1dmcA1 LYS 5 HG3 0.00 -0.04 -0.20 -0.04 1.46 1.17 1dmcA1 LYS 5 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 1dmcA1 LYS 5 HD3 0.00 -0.00 0.05 -0.04 1.68 1.69 1dmcA1 LYS 5 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1dmcA1 LYS 5 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 1dmcA1 CYS 6 H 0.00 0.12 -0.13 -0.55 8.50 7.94 1dmcA1 CYS 6 HA 0.00 0.31 0.41 -0.75 4.58 4.54 1dmcA1 CYS 6 HB2 0.00 -0.12 0.01 -0.04 2.97 2.82 1dmcA1 CYS 6 HB3 0.00 0.07 -0.10 -0.04 2.97 2.89 1dmcA1 THR 7 H 0.00 0.06 -0.09 -0.55 8.28 7.71 1dmcA1 THR 7 HA 0.00 0.12 0.34 -0.75 4.39 4.09 1dmcA1 THR 7 HB 0.00 -0.09 0.09 -0.04 4.32 4.29 1dmcA1 THR 7 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 1dmcA1 SER 8 H 0.00 0.12 -0.10 -0.55 8.46 7.94 1dmcA1 SER 8 HA 0.00 0.21 0.61 -0.75 4.49 4.56 1dmcA1 SER 8 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1dmcA1 SER 8 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1dmcA1 GLY 9 H 0.00 0.14 -1.64 -0.55 8.43 6.39 1dmcA1 GLY 9 HA2 0.00 0.17 0.47 -0.51 4.01 4.14 1dmcA1 GLY 9 HA3 0.00 0.02 0.11 -0.51 4.01 3.63 1dmcA1 CYS 10 H 0.00 0.25 -0.10 -0.55 8.50 8.10 1dmcA1 CYS 10 HA 0.00 -0.05 0.59 -0.75 4.58 4.36 1dmcA1 CYS 10 HB2 0.00 0.16 0.15 -0.04 2.97 3.24 1dmcA1 CYS 10 HB3 0.00 0.04 0.19 -0.04 2.97 3.16 1dmcA1 LYS 11 H 0.00 0.41 0.32 -0.55 8.42 8.60 1dmcA1 LYS 11 HA 0.00 0.13 0.43 -0.75 4.32 4.13 1dmcA1 LYS 11 HB2 0.00 -0.01 0.08 -0.04 1.87 1.89 1dmcA1 LYS 11 HB3 0.00 -0.06 0.14 -0.04 1.79 1.83 1dmcA1 LYS 11 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.33 1dmcA1 LYS 11 HG3 0.00 0.28 -0.04 -0.04 1.46 1.67 1dmcA1 LYS 11 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1dmcA1 LYS 11 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1dmcA1 LYS 11 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1dmcA1 LYS 11 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1dmcA1 CYS 12 H 0.00 0.05 -0.57 -0.55 8.50 7.44 1dmcA1 CYS 12 HA 0.00 -0.01 0.59 -0.75 4.58 4.41 1dmcA1 CYS 12 HB2 0.00 0.06 0.03 -0.04 2.97 3.02 1dmcA1 CYS 12 HB3 0.00 -0.10 -0.00 -0.04 2.97 2.82 1dmcA1 ALA 13 H 0.00 0.04 0.24 -0.55 8.40 8.13 1dmcA1 ALA 13 HA 0.00 0.28 0.82 -0.75 4.34 4.68 1dmcA1 ALA 13 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1dmcA1 THR 14 H 0.00 -0.04 0.24 -0.55 8.28 7.93 1dmcA1 THR 14 HA 0.00 0.30 0.81 -0.75 4.39 4.75 1dmcA1 THR 14 HB 0.00 -0.10 0.08 -0.04 4.32 4.27 1dmcA1 THR 14 HG23 0.00 -0.01 0.11 -0.04 1.22 1.28 1dmcA1 LYS 15 H 0.00 0.30 0.14 -0.55 8.42 8.30 1dmcA1 LYS 15 HA 0.00 0.05 0.41 -0.75 4.32 4.02 1dmcA1 LYS 15 HB2 0.00 0.06 -0.00 -0.04 1.87 1.89 1dmcA1 LYS 15 HB3 0.00 0.09 0.08 -0.04 1.79 1.91 1dmcA1 LYS 15 HG2 0.00 0.01 0.01 -0.04 1.46 1.43 1dmcA1 LYS 15 HG3 0.00 -0.02 0.11 -0.04 1.46 1.51 1dmcA1 LYS 15 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1dmcA1 LYS 15 HD3 0.00 0.05 -0.02 -0.04 1.68 1.67 1dmcA1 LYS 15 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 1dmcA1 LYS 15 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1dmcA1 GLU 16 H 0.00 -0.02 -0.62 -0.55 8.60 7.41 1dmcA1 GLU 16 HA 0.00 0.18 0.43 -0.75 4.29 4.15 1dmcA1 GLU 16 HB2 0.00 -0.08 0.06 -0.04 2.09 2.02 1dmcA1 GLU 16 HB3 0.00 0.07 -0.08 -0.04 1.99 1.94 1dmcA1 GLU 16 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 1dmcA1 GLU 16 HG3 0.00 0.06 0.04 -0.04 2.34 2.40 1dmcA1 GLU 17 H 0.00 0.19 -0.17 -0.55 8.60 8.07 1dmcA1 GLU 17 HA 0.00 0.25 0.75 -0.75 4.29 4.53 1dmcA1 GLU 17 HB2 0.00 -0.16 0.22 -0.04 2.09 2.11 1dmcA1 GLU 17 HB3 0.00 0.12 0.07 -0.04 1.99 2.14 1dmcA1 GLU 17 HG2 0.00 -0.08 -0.18 -0.04 2.34 2.04 1dmcA1 GLU 17 HG3 0.00 -0.09 0.10 -0.04 2.34 2.31 1dmcA1 CYS 18 H 0.00 0.40 0.11 -0.55 8.50 8.46 1dmcA1 CYS 18 HA 0.00 0.03 0.42 -0.75 4.58 4.28 1dmcA1 CYS 18 HB2 0.00 0.01 -0.02 -0.04 2.97 2.92 1dmcA1 CYS 18 HB3 0.00 -0.02 0.03 -0.04 2.97 2.94 1dmcA1 SER 19 H 0.00 0.35 -0.29 -0.55 8.46 7.97 1dmcA1 SER 19 HA 0.00 0.13 0.31 -0.75 4.49 4.17 1dmcA1 SER 19 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1dmcA1 SER 19 HB3 0.00 0.03 -0.04 -0.04 3.93 3.88 1dmcA1 LYS 20 H 0.00 0.05 -1.12 -0.55 8.42 6.79 1dmcA1 LYS 20 HA 0.00 0.15 0.72 -0.75 4.32 4.44 1dmcA1 LYS 20 HB2 0.00 0.07 0.06 -0.04 1.87 1.96 1dmcA1 LYS 20 HB3 0.00 0.15 0.17 -0.04 1.79 2.07 1dmcA1 LYS 20 HG2 0.00 -0.06 -0.03 -0.04 1.46 1.33 1dmcA1 LYS 20 HG3 0.00 0.02 -0.05 -0.04 1.46 1.38 1dmcA1 LYS 20 HD2 0.00 -0.02 0.04 -0.04 1.69 1.66 1dmcA1 LYS 20 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1dmcA1 LYS 20 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1dmcA1 LYS 20 HE3 0.00 -0.02 0.01 -0.04 2.99 2.93 1dmcA1 THR 21 H 0.00 0.20 0.05 -0.55 8.28 7.98 1dmcA1 THR 21 HA 0.00 0.19 0.87 -0.75 4.39 4.69 1dmcA1 THR 21 HB 0.00 0.00 0.03 -0.04 4.32 4.31 1dmcA1 THR 21 HG23 0.00 -0.03 0.04 -0.04 1.22 1.19 1dmcA1 CYS 22 H 0.00 0.35 0.09 -0.55 8.50 8.40 1dmcA1 CYS 22 HA 0.00 0.15 0.88 -0.75 4.58 4.85 1dmcA1 CYS 22 HB2 0.00 0.13 0.07 -0.04 2.97 3.13 1dmcA1 CYS 22 HB3 0.00 -0.10 0.26 -0.04 2.97 3.08 1dmcA1 THR 23 H 0.00 0.02 0.21 -0.55 8.28 7.96 1dmcA1 THR 23 HA 0.00 0.27 0.88 -0.75 4.39 4.78 1dmcA1 THR 23 HB 0.00 -0.02 -0.00 -0.04 4.32 4.26 1dmcA1 THR 23 HG23 0.00 0.00 0.06 -0.04 1.22 1.24 1dmcA1 LYS 24 H 0.00 -0.04 0.18 -0.55 8.42 8.01 1dmcA1 LYS 24 HA 0.00 0.13 0.47 -0.75 4.32 4.17 1dmcA1 LYS 24 HB2 0.00 -0.11 -0.29 -0.04 1.87 1.43 1dmcA1 LYS 24 HB3 0.00 0.10 -0.11 -0.04 1.79 1.75 1dmcA1 LYS 24 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 1dmcA1 LYS 24 HG3 0.00 0.19 0.22 -0.04 1.46 1.83 1dmcA1 LYS 24 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1dmcA1 LYS 24 HD3 0.00 -0.06 -0.11 -0.04 1.68 1.47 1dmcA1 LYS 24 HE2 0.00 0.05 -0.03 -0.04 2.99 2.96 1dmcA1 LYS 24 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 1dmcA1 PRO 25 HA 0.00 -0.10 0.49 -0.51 4.44 4.32 1dmcA1 PRO 25 HB2 0.00 0.22 0.13 -0.04 2.28 2.59 1dmcA1 PRO 25 HB3 0.00 -0.03 -0.00 -0.04 2.02 1.95 1dmcA1 PRO 25 HG2 0.00 0.07 0.11 -0.04 2.03 2.17 1dmcA1 PRO 25 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1dmcA1 PRO 25 HD2 0.00 0.12 0.13 -0.04 3.68 3.89 1dmcA1 PRO 25 HD3 0.00 0.10 0.14 -0.04 3.65 3.85 1dmcA1 CYS 26 H 0.00 0.12 0.29 -0.55 8.50 8.36 1dmcA1 CYS 26 HA 0.00 0.27 0.12 -0.75 4.58 4.22 1dmcA1 CYS 26 HB2 0.00 -0.15 0.11 -0.04 2.97 2.89 1dmcA1 CYS 26 HB3 0.00 -0.13 0.01 -0.04 2.97 2.81 1dmcA1 SER 27 H 0.00 0.06 -0.04 -0.55 8.46 7.93 1dmcA1 SER 27 HA 0.00 0.23 0.53 -0.75 4.49 4.50 1dmcA1 SER 27 HB2 0.00 0.01 0.19 -0.04 3.95 4.11 1dmcA1 SER 27 HB3 0.00 0.08 0.16 -0.04 3.93 4.13 1dmcA1 CYS 28 H 0.00 -0.20 -0.94 -0.55 8.50 6.81 1dmcA1 CYS 28 HA 0.00 0.18 0.67 -0.75 4.58 4.68 1dmcA1 CYS 28 HB2 0.00 0.01 0.01 -0.04 2.97 2.96 1dmcA1 CYS 28 HB3 0.00 0.09 -0.06 -0.04 2.97 2.96 1dmcA1 CYS 29 H 0.00 -0.23 -0.08 -0.55 8.50 7.65 1dmcA1 CYS 29 HA 0.00 0.09 0.34 -0.75 4.58 4.26 1dmcA1 CYS 29 HB2 0.00 0.08 0.12 -0.04 2.97 3.14 1dmcA1 CYS 29 HB3 0.00 -0.05 0.13 -0.04 2.97 3.01 1dmcA1 PRO 30 HA 0.00 0.14 0.35 -0.51 4.44 4.42 1dmcA1 PRO 30 HB2 0.00 -0.02 0.00 -0.04 2.28 2.22 1dmcA1 PRO 30 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 1dmcA1 PRO 30 HG2 0.00 0.06 -0.09 -0.04 2.03 1.96 1dmcA1 PRO 30 HG3 0.00 -0.09 -0.12 -0.04 2.03 1.78 1dmcA1 PRO 30 HD2 0.00 0.03 0.08 -0.04 3.68 3.75 1dmcA1 PRO 30 HD3 0.00 0.11 -0.00 -0.04 3.65 3.72 1dmcA1 LYS 31 H 0.00 0.05 0.03 -0.55 8.42 7.95 1dmcA1 LYS 31 HA 0.00 0.26 0.58 -0.75 4.32 4.41 1dmcA1 LYS 31 HB2 0.00 0.15 -0.18 -0.04 1.87 1.80 1dmcA1 LYS 31 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.71 1dmcA1 LYS 31 HG2 0.00 -0.05 0.02 -0.04 1.46 1.40 1dmcA1 LYS 31 HG3 0.00 0.02 0.04 -0.04 1.46 1.47 1dmcA1 LYS 31 HD2 0.00 0.01 -0.03 -0.04 1.69 1.62 1dmcA1 LYS 31 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1dmcA1 LYS 31 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1dmcA1 LYS 31 HE3 0.00 0.09 -0.06 -0.04 2.99 2.98