============================================================================= 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 ============================================================================= 1dfsA1 LYS 1 HA 0.00 -0.08 0.13 -0.75 4.32 3.62 1dfsA1 LYS 1 HB2 0.00 0.02 -0.03 -0.04 1.87 1.82 1dfsA1 LYS 1 HB3 0.00 -0.04 -0.06 -0.04 1.79 1.65 1dfsA1 LYS 1 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 1dfsA1 LYS 1 HG3 0.00 0.00 0.00 -0.04 1.46 1.43 1dfsA1 LYS 1 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 1dfsA1 LYS 1 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.61 1dfsA1 LYS 1 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1dfsA1 LYS 1 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1dfsA1 SER 2 H 0.00 -0.02 0.01 -0.55 8.46 7.90 1dfsA1 SER 2 HA 0.00 0.20 0.63 -0.75 4.49 4.57 1dfsA1 SER 2 HB2 0.00 0.04 -0.07 -0.04 3.95 3.88 1dfsA1 SER 2 HB3 0.00 -0.19 0.19 -0.04 3.93 3.90 1dfsA1 CYS 3 H 0.00 -0.04 0.16 -0.55 8.50 8.07 1dfsA1 CYS 3 HA 0.00 0.16 0.57 -0.75 4.58 4.56 1dfsA1 CYS 3 HB2 0.00 -0.01 0.00 -0.04 2.97 2.92 1dfsA1 CYS 3 HB3 0.00 0.14 -0.10 -0.04 2.97 2.97 1dfsA1 CYS 4 H 0.00 -0.01 0.17 -0.55 8.50 8.11 1dfsA1 CYS 4 HA 0.00 0.26 0.68 -0.75 4.58 4.77 1dfsA1 CYS 4 HB2 0.00 -0.03 0.09 -0.04 2.97 2.99 1dfsA1 CYS 4 HB3 0.00 -0.24 0.02 -0.04 2.97 2.71 1dfsA1 SER 5 H 0.00 0.24 0.24 -0.55 8.46 8.39 1dfsA1 SER 5 HA 0.00 0.15 0.53 -0.75 4.49 4.42 1dfsA1 SER 5 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1dfsA1 SER 5 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 1dfsA1 CYS 6 H 0.00 -0.07 -0.11 -0.55 8.50 7.78 1dfsA1 CYS 6 HA 0.00 0.29 0.33 -0.75 4.58 4.45 1dfsA1 CYS 6 HB2 0.00 -0.09 -0.12 -0.04 2.97 2.72 1dfsA1 CYS 6 HB3 0.00 -0.08 -0.46 -0.04 2.97 2.39 1dfsA1 CYS 7 H 0.00 -0.06 -0.12 -0.55 8.50 7.77 1dfsA1 CYS 7 HA 0.00 0.18 0.52 -0.75 4.58 4.52 1dfsA1 CYS 7 HB2 0.00 -0.04 0.01 -0.04 2.97 2.90 1dfsA1 CYS 7 HB3 0.00 0.03 0.03 -0.04 2.97 2.99 1dfsA1 PRO 8 HA 0.00 0.19 0.37 -0.51 4.44 4.48 1dfsA1 PRO 8 HB2 0.00 0.04 0.12 -0.04 2.28 2.40 1dfsA1 PRO 8 HB3 0.00 0.07 0.04 -0.04 2.02 2.08 1dfsA1 PRO 8 HG2 0.00 0.03 -0.05 -0.04 2.03 1.97 1dfsA1 PRO 8 HG3 0.00 0.07 0.02 -0.04 2.03 2.08 1dfsA1 PRO 8 HD2 0.00 -0.01 0.02 -0.04 3.68 3.64 1dfsA1 PRO 8 HD3 0.00 0.11 0.14 -0.04 3.65 3.86 1dfsA1 VAL 9 H 0.00 0.20 -0.34 -0.55 8.24 7.55 1dfsA1 VAL 9 HA 0.00 -0.08 0.33 -0.75 4.13 3.62 1dfsA1 VAL 9 HB 0.00 0.15 0.07 -0.04 2.12 2.29 1dfsA1 VAL 9 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1dfsA1 VAL 9 HG23 0.00 -0.00 -0.04 -0.04 0.95 0.87 1dfsA1 GLY 10 H 0.00 0.44 0.05 -0.55 8.43 8.38 1dfsA1 GLY 10 HA2 0.00 0.12 0.33 -0.51 4.01 3.95 1dfsA1 GLY 10 HA3 0.00 0.03 0.28 -0.51 4.01 3.82 1dfsA1 CYS 11 H 0.00 0.11 -0.54 -0.55 8.50 7.53 1dfsA1 CYS 11 HA 0.00 0.05 0.22 -0.75 4.58 4.09 1dfsA1 CYS 11 HB2 0.00 0.04 -0.05 -0.04 2.97 2.91 1dfsA1 CYS 11 HB3 0.00 -0.08 -0.13 -0.04 2.97 2.71 1dfsA1 SER 12 H 0.00 -0.01 0.13 -0.55 8.46 8.04 1dfsA1 SER 12 HA 0.00 0.20 0.55 -0.75 4.49 4.48 1dfsA1 SER 12 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 1dfsA1 SER 12 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 1dfsA1 LYS 13 H 0.00 -0.07 0.10 -0.55 8.42 7.89 1dfsA1 LYS 13 HA 0.00 0.18 0.50 -0.75 4.32 4.25 1dfsA1 LYS 13 HB2 0.00 -0.13 0.10 -0.04 1.87 1.80 1dfsA1 LYS 13 HB3 0.00 0.06 0.02 -0.04 1.79 1.83 1dfsA1 LYS 13 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 1dfsA1 LYS 13 HG3 0.00 0.06 0.04 -0.04 1.46 1.52 1dfsA1 LYS 13 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1dfsA1 LYS 13 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1dfsA1 LYS 13 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1dfsA1 LYS 13 HE3 0.00 0.08 0.03 -0.04 2.99 3.06 1dfsA1 CYS 14 H 0.00 -0.06 -0.05 -0.55 8.50 7.85 1dfsA1 CYS 14 HA 0.00 0.22 0.24 -0.75 4.58 4.29 1dfsA1 CYS 14 HB2 0.00 -0.04 -0.00 -0.04 2.97 2.89 1dfsA1 CYS 14 HB3 0.00 0.07 0.03 -0.04 2.97 3.03 1dfsA1 ALA 15 H 0.00 0.08 -0.66 -0.55 8.40 7.27 1dfsA1 ALA 15 HA 0.00 0.08 0.17 -0.75 4.34 3.84 1dfsA1 ALA 15 HB3 0.00 0.04 -0.03 -0.04 1.41 1.38 1dfsA1 GLN 16 H 0.00 -0.01 -0.19 -0.55 8.47 7.72 1dfsA1 GLN 16 HA 0.00 0.16 0.57 -0.75 4.36 4.33 1dfsA1 GLN 16 HB2 0.00 0.01 -0.08 -0.04 2.15 2.04 1dfsA1 GLN 16 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 1dfsA1 GLN 16 HG2 0.00 -0.01 -0.10 -0.04 2.40 2.25 1dfsA1 GLN 16 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 1dfsA1 GLN 16 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1dfsA1 GLN 16 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 1dfsA1 GLY 17 H 0.00 0.07 -0.01 -0.55 8.43 7.94 1dfsA1 GLY 17 HA2 0.00 0.11 0.59 -0.51 4.01 4.20 1dfsA1 GLY 17 HA3 0.00 0.03 0.22 -0.51 4.01 3.75 1dfsA1 CYS 18 H 0.00 0.15 0.05 -0.55 8.50 8.15 1dfsA1 CYS 18 HA 0.00 -0.07 0.37 -0.75 4.58 4.13 1dfsA1 CYS 18 HB2 0.00 0.06 0.06 -0.04 2.97 3.05 1dfsA1 CYS 18 HB3 0.00 0.08 0.04 -0.04 2.97 3.05 1dfsA1 VAL 19 H 0.00 -0.07 0.11 -0.55 8.24 7.73 1dfsA1 VAL 19 HA 0.00 0.19 0.51 -0.75 4.13 4.08 1dfsA1 VAL 19 HB 0.00 0.14 -0.04 -0.04 2.12 2.17 1dfsA1 VAL 19 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.80 1dfsA1 VAL 19 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 1dfsA1 CYS 20 H 0.00 -0.05 0.03 -0.55 8.50 7.93 1dfsA1 CYS 20 HA 0.00 -0.04 0.39 -0.75 4.58 4.18 1dfsA1 CYS 20 HB2 0.00 0.09 0.07 -0.04 2.97 3.09 1dfsA1 CYS 20 HB3 0.00 -0.14 0.00 -0.04 2.97 2.79 1dfsA1 LYS 21 H 0.00 -0.02 0.16 -0.55 8.42 8.01 1dfsA1 LYS 21 HA 0.00 0.20 0.52 -0.75 4.32 4.29 1dfsA1 LYS 21 HB2 0.00 -0.07 0.12 -0.04 1.87 1.88 1dfsA1 LYS 21 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 1dfsA1 LYS 21 HG2 0.00 0.05 -0.01 -0.04 1.46 1.45 1dfsA1 LYS 21 HG3 0.00 0.04 -0.11 -0.04 1.46 1.35 1dfsA1 LYS 21 HD2 0.00 0.02 0.01 -0.04 1.69 1.67 1dfsA1 LYS 21 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1dfsA1 LYS 21 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1dfsA1 LYS 21 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1dfsA1 GLY 22 H 0.00 -0.09 0.09 -0.55 8.43 7.88 1dfsA1 GLY 22 HA2 0.00 0.13 0.41 -0.51 4.01 4.04 1dfsA1 GLY 22 HA3 0.00 0.05 0.33 -0.51 4.01 3.88 1dfsA1 ALA 23 H 0.00 -0.06 -0.15 -0.55 8.40 7.64 1dfsA1 ALA 23 HA 0.00 -0.07 0.22 -0.75 4.34 3.74 1dfsA1 ALA 23 HB3 0.00 0.10 -0.09 -0.04 1.41 1.38 1dfsA1 ALA 24 H 0.00 0.35 -0.07 -0.55 8.40 8.14 1dfsA1 ALA 24 HA 0.00 0.02 0.64 -0.75 4.34 4.24 1dfsA1 ALA 24 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1dfsA1 ASP 25 H 0.00 -0.06 -0.15 -0.55 8.40 7.64 1dfsA1 ASP 25 HA 0.00 0.21 0.55 -0.75 4.63 4.63 1dfsA1 ASP 25 HB2 0.00 0.02 -0.15 -0.04 2.71 2.54 1dfsA1 ASP 25 HB3 0.00 -0.08 0.06 -0.04 2.70 2.64 1dfsA1 LYS 26 H 0.00 0.09 0.08 -0.55 8.42 8.04 1dfsA1 LYS 26 HA 0.00 0.14 0.53 -0.75 4.32 4.23 1dfsA1 LYS 26 HB2 0.00 0.05 0.01 -0.04 1.87 1.88 1dfsA1 LYS 26 HB3 0.00 0.13 -0.09 -0.04 1.79 1.79 1dfsA1 LYS 26 HG2 0.00 -0.07 -0.02 -0.04 1.46 1.33 1dfsA1 LYS 26 HG3 0.00 -0.03 -0.06 -0.04 1.46 1.33 1dfsA1 LYS 26 HD2 0.00 0.03 -0.05 -0.04 1.69 1.63 1dfsA1 LYS 26 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 1dfsA1 LYS 26 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.91 1dfsA1 LYS 26 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1dfsA1 CYS 27 H 0.00 0.24 0.11 -0.55 8.50 8.31 1dfsA1 CYS 27 HA 0.00 0.12 0.73 -0.75 4.58 4.67 1dfsA1 CYS 27 HB2 0.00 -0.07 0.09 -0.04 2.97 2.95 1dfsA1 CYS 27 HB3 0.00 -0.03 -0.03 -0.04 2.97 2.87 1dfsA1 THR 28 H 0.00 0.10 0.11 -0.55 8.28 7.94 1dfsA1 THR 28 HA 0.00 0.16 0.55 -0.75 4.39 4.34 1dfsA1 THR 28 HB 0.00 0.07 0.15 -0.04 4.32 4.49 1dfsA1 THR 28 HG23 0.00 0.01 -0.08 -0.04 1.22 1.12 1dfsA1 CYS 29 H 0.00 -0.08 -0.10 -0.55 8.50 7.77 1dfsA1 CYS 29 HA 0.00 0.23 0.63 -0.75 4.58 4.68 1dfsA1 CYS 29 HB2 0.00 0.09 0.00 -0.04 2.97 3.02 1dfsA1 CYS 29 HB3 0.00 0.06 -0.06 -0.04 2.97 2.92 1dfsA1 CYS 30 H 0.00 -0.01 -0.01 -0.55 8.50 7.93 1dfsA1 CYS 30 HA 0.00 0.19 0.56 -0.75 4.58 4.57 1dfsA1 CYS 30 HB2 0.00 0.02 0.06 -0.04 2.97 3.01 1dfsA1 CYS 30 HB3 0.00 0.01 0.14 -0.04 2.97 3.08 1dfsA1 ALA 31 H 0.00 0.11 -0.36 -0.55 8.40 7.61 1dfsA1 ALA 31 HA 0.00 0.17 0.37 -0.75 4.34 4.13 1dfsA1 ALA 31 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37