============================================================================= 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 ============================================================================= 2jp6A11 GLY 1 HA2 0.00 0.01 0.16 -0.51 4.01 3.67 2jp6A11 GLY 1 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 2jp6A11 SER 2 H 0.00 0.16 -0.01 -0.55 8.46 8.07 2jp6A11 SER 2 HA 0.00 0.17 0.69 -0.75 4.49 4.60 2jp6A11 SER 2 HB2 0.00 -0.00 0.20 -0.04 3.95 4.10 2jp6A11 SER 2 HB3 0.00 -0.00 0.12 -0.04 3.93 4.00 2jp6A11 THR 3 H 0.00 0.45 -0.08 -0.55 8.28 8.10 2jp6A11 THR 3 HA 0.00 0.14 0.61 -0.75 4.39 4.38 2jp6A11 THR 3 HB 0.00 0.04 -0.02 -0.04 4.32 4.30 2jp6A11 THR 3 HG23 0.00 -0.03 -0.41 -0.04 1.22 0.74 2jp6A11 GLY 4 H 0.00 0.70 0.25 -0.55 8.43 8.83 2jp6A11 GLY 4 HA2 0.00 0.17 0.64 -0.51 4.01 4.31 2jp6A11 GLY 4 HA3 0.00 -0.03 0.37 -0.51 4.01 3.85 2jp6A11 PRO 5 HA 0.00 -0.02 0.39 -0.51 4.44 4.30 2jp6A11 PRO 5 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 2jp6A11 PRO 5 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 2jp6A11 PRO 5 HG2 0.00 0.02 0.16 -0.04 2.03 2.17 2jp6A11 PRO 5 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2jp6A11 PRO 5 HD2 0.00 0.10 0.27 -0.04 3.68 4.01 2jp6A11 PRO 5 HD3 0.00 0.26 0.02 -0.04 3.65 3.89 2jp6A11 GLN 6 H 0.00 0.52 0.17 -0.55 8.47 8.61 2jp6A11 GLN 6 HA 0.00 0.22 0.63 -0.75 4.36 4.46 2jp6A11 GLN 6 HB2 0.00 -0.18 0.25 -0.04 2.15 2.18 2jp6A11 GLN 6 HB3 0.00 -0.12 0.18 -0.04 2.02 2.04 2jp6A11 GLN 6 HG2 0.00 0.04 -0.03 -0.04 2.40 2.37 2jp6A11 GLN 6 HG3 0.00 0.25 0.07 -0.04 2.39 2.67 2jp6A11 GLN 6 HE21 0.00 0.08 0.01 -0.04 6.97 7.02 2jp6A11 GLN 6 HE22 0.00 -0.07 0.01 -0.04 7.69 7.59 2jp6A11 THR 7 H 0.00 0.12 0.03 -0.55 8.28 7.89 2jp6A11 THR 7 HA 0.00 0.43 0.80 -0.75 4.39 4.87 2jp6A11 THR 7 HB 0.00 -0.06 0.19 -0.04 4.32 4.40 2jp6A11 THR 7 HG23 0.00 0.02 0.10 -0.04 1.22 1.29 2jp6A11 THR 8 H 0.00 0.02 -0.17 -0.55 8.28 7.58 2jp6A11 THR 8 HA 0.00 0.13 0.60 -0.75 4.39 4.37 2jp6A11 THR 8 HB 0.00 0.22 -0.21 -0.04 4.32 4.29 2jp6A11 THR 8 HG23 0.00 -0.04 -0.08 -0.04 1.22 1.06 2jp6A11 CYS 9 H 0.00 0.24 0.01 -0.55 8.50 8.20 2jp6A11 CYS 9 HA 0.00 0.01 0.62 -0.75 4.58 4.45 2jp6A11 CYS 9 HB2 0.00 0.04 0.15 -0.04 2.97 3.12 2jp6A11 CYS 9 HB3 0.00 0.10 0.03 -0.04 2.97 3.06 2jp6A11 GLN 10 H 0.00 0.14 0.01 -0.55 8.47 8.07 2jp6A11 GLN 10 HA 0.00 0.18 0.49 -0.75 4.36 4.28 2jp6A11 GLN 10 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 2jp6A11 GLN 10 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 2jp6A11 GLN 10 HG2 0.00 -0.04 0.11 -0.04 2.40 2.43 2jp6A11 GLN 10 HG3 0.00 -0.02 0.15 -0.04 2.39 2.47 2jp6A11 GLN 10 HE21 0.00 -0.04 0.06 -0.04 6.97 6.95 2jp6A11 GLN 10 HE22 0.00 0.05 0.03 -0.04 7.69 7.73 2jp6A11 ALA 11 H 0.00 0.59 -0.15 -0.55 8.40 8.29 2jp6A11 ALA 11 HA 0.00 0.12 0.28 -0.75 4.34 3.99 2jp6A11 ALA 11 HB3 0.00 0.02 -0.07 -0.04 1.41 1.32 2jp6A11 ALA 12 H 0.00 0.44 0.09 -0.55 8.40 8.38 2jp6A11 ALA 12 HA 0.00 0.11 0.34 -0.75 4.34 4.04 2jp6A11 ALA 12 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2jp6A11 MET 13 H 0.00 0.12 -0.05 -0.55 8.47 8.00 2jp6A11 MET 13 HA 0.00 0.14 0.50 -0.75 4.52 4.40 2jp6A11 MET 13 HB2 0.00 -0.01 0.06 -0.04 2.15 2.15 2jp6A11 MET 13 HB3 0.00 0.08 0.02 -0.04 2.03 2.09 2jp6A11 MET 13 HG2 0.00 0.07 0.02 -0.04 2.63 2.68 2jp6A11 MET 13 HG3 0.00 0.04 0.02 -0.04 2.56 2.58 2jp6A11 MET 13 HE3 0.00 0.02 0.02 -0.04 2.10 2.10 2jp6A11 CYS 14 H 0.00 0.01 -0.31 -0.55 8.50 7.66 2jp6A11 CYS 14 HA 0.00 0.12 0.47 -0.75 4.58 4.42 2jp6A11 CYS 14 HB2 0.00 -0.01 0.07 -0.04 2.97 2.99 2jp6A11 CYS 14 HB3 0.00 0.07 0.08 -0.04 2.97 3.08 2jp6A11 GLU 15 H 0.00 0.43 -0.11 -0.55 8.60 8.37 2jp6A11 GLU 15 HA 0.00 0.04 0.42 -0.75 4.29 3.99 2jp6A11 GLU 15 HB2 0.00 0.08 0.09 -0.04 2.09 2.23 2jp6A11 GLU 15 HB3 0.00 0.02 0.00 -0.04 1.99 1.97 2jp6A11 GLU 15 HG2 0.00 -0.09 -0.05 -0.04 2.34 2.16 2jp6A11 GLU 15 HG3 0.00 -0.01 0.00 -0.04 2.34 2.30 2jp6A11 ALA 16 H 0.00 0.44 -0.15 -0.55 8.40 8.15 2jp6A11 ALA 16 HA 0.00 0.06 0.56 -0.75 4.34 4.20 2jp6A11 ALA 16 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2jp6A11 GLY 17 H 0.00 0.38 -0.15 -0.55 8.43 8.11 2jp6A11 GLY 17 HA2 0.00 0.05 0.56 -0.51 4.01 4.11 2jp6A11 GLY 17 HA3 0.00 0.09 0.32 -0.51 4.01 3.91 2jp6A11 CYS 18 H 0.00 0.39 -0.15 -0.55 8.50 8.19 2jp6A11 CYS 18 HA 0.00 0.10 0.52 -0.75 4.58 4.44 2jp6A11 CYS 18 HB2 0.00 0.16 0.15 -0.04 2.97 3.24 2jp6A11 CYS 18 HB3 0.00 -0.01 -0.01 -0.04 2.97 2.90 2jp6A11 LYS 19 H 0.00 0.52 -0.14 -0.55 8.42 8.25 2jp6A11 LYS 19 HA 0.00 0.02 0.62 -0.75 4.32 4.20 2jp6A11 LYS 19 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 2jp6A11 LYS 19 HB3 0.00 0.08 0.16 -0.04 1.79 1.99 2jp6A11 LYS 19 HG2 0.00 0.01 0.02 -0.04 1.46 1.44 2jp6A11 LYS 19 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.36 2jp6A11 LYS 19 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 2jp6A11 LYS 19 HD3 0.00 0.08 -0.34 -0.04 1.68 1.38 2jp6A11 LYS 19 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 2jp6A11 LYS 19 HE3 0.00 0.01 -0.05 -0.04 2.99 2.92 2jp6A11 GLY 20 H 0.00 0.42 -0.14 -0.55 8.43 8.17 2jp6A11 GLY 20 HA2 0.00 0.02 0.53 -0.51 4.01 4.04 2jp6A11 GLY 20 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 2jp6A11 LEU 21 H 0.00 0.40 -0.14 -0.55 8.37 8.08 2jp6A11 LEU 21 HA 0.00 0.04 0.63 -0.75 4.35 4.27 2jp6A11 LEU 21 HB2 0.00 0.07 0.19 -0.04 1.64 1.85 2jp6A11 LEU 21 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 2jp6A11 LEU 21 HG 0.00 0.04 0.07 -0.04 1.64 1.71 2jp6A11 LEU 21 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.85 2jp6A11 LEU 21 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 2jp6A11 GLY 22 H 0.00 0.30 -0.18 -0.55 8.43 8.01 2jp6A11 GLY 22 HA2 0.00 0.07 0.26 -0.51 4.01 3.83 2jp6A11 GLY 22 HA3 0.00 0.10 0.37 -0.51 4.01 3.97 2jp6A11 LYS 23 H 0.00 0.27 0.11 -0.55 8.42 8.25 2jp6A11 LYS 23 HA 0.00 0.18 0.77 -0.75 4.32 4.51 2jp6A11 LYS 23 HB2 0.00 0.17 0.17 -0.04 1.87 2.17 2jp6A11 LYS 23 HB3 0.00 -0.07 -0.01 -0.04 1.79 1.67 2jp6A11 LYS 23 HG2 0.00 -0.05 -0.14 -0.04 1.46 1.23 2jp6A11 LYS 23 HG3 0.00 0.08 -0.55 -0.04 1.46 0.95 2jp6A11 LYS 23 HD2 0.00 -0.04 -0.14 -0.04 1.69 1.48 2jp6A11 LYS 23 HD3 0.00 -0.01 -0.25 -0.04 1.68 1.37 2jp6A11 LYS 23 HE2 0.00 0.05 -0.04 -0.04 2.99 2.95 2jp6A11 LYS 23 HE3 0.00 -0.06 -0.08 -0.04 2.99 2.80 2jp6A11 SER 24 H 0.00 0.23 0.17 -0.55 8.46 8.32 2jp6A11 SER 24 HA 0.00 0.09 0.51 -0.75 4.49 4.33 2jp6A11 SER 24 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 2jp6A11 SER 24 HB3 0.00 0.18 -0.08 -0.04 3.93 3.99 2jp6A11 MET 25 H 0.00 0.23 0.08 -0.55 8.47 8.23 2jp6A11 MET 25 HA 0.00 0.12 0.74 -0.75 4.52 4.63 2jp6A11 MET 25 HB2 0.00 0.04 0.18 -0.04 2.15 2.34 2jp6A11 MET 25 HB3 0.00 -0.04 0.06 -0.04 2.03 2.01 2jp6A11 MET 25 HG2 0.00 0.00 -0.02 -0.04 2.63 2.57 2jp6A11 MET 25 HG3 0.00 -0.02 -0.26 -0.04 2.56 2.24 2jp6A11 MET 25 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2jp6A11 GLU 26 H 0.00 0.47 0.08 -0.55 8.60 8.61 2jp6A11 GLU 26 HA 0.00 0.21 0.78 -0.75 4.29 4.53 2jp6A11 GLU 26 HB2 0.00 0.16 0.21 -0.04 2.09 2.41 2jp6A11 GLU 26 HB3 0.00 -0.03 0.12 -0.04 1.99 2.04 2jp6A11 GLU 26 HG2 0.00 -0.08 -0.34 -0.04 2.34 1.88 2jp6A11 GLU 26 HG3 0.00 0.03 -0.08 -0.04 2.34 2.24 2jp6A11 SER 27 H 0.00 0.24 -0.02 -0.55 8.46 8.13 2jp6A11 SER 27 HA 0.00 0.17 0.95 -0.75 4.49 4.85 2jp6A11 SER 27 HB2 0.00 0.17 0.16 -0.04 3.95 4.24 2jp6A11 SER 27 HB3 0.00 -0.07 0.04 -0.04 3.93 3.85 2jp6A11 CYS 28 H 0.00 0.33 0.18 -0.55 8.50 8.46 2jp6A11 CYS 28 HA 0.00 -0.23 0.32 -0.75 4.58 3.92 2jp6A11 CYS 28 HB2 0.00 0.00 -0.02 -0.04 2.97 2.92 2jp6A11 CYS 28 HB3 0.00 0.20 0.19 -0.04 2.97 3.32 2jp6A11 GLN 29 H 0.00 0.25 -0.47 -0.55 8.47 7.70 2jp6A11 GLN 29 HA 0.00 0.13 0.18 -0.75 4.36 3.92 2jp6A11 GLN 29 HB2 0.00 0.03 -0.13 -0.04 2.15 2.01 2jp6A11 GLN 29 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 2jp6A11 GLN 29 HG2 0.00 0.02 -0.08 -0.04 2.40 2.30 2jp6A11 GLN 29 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 2jp6A11 GLN 29 HE21 0.00 0.00 -0.05 -0.04 6.97 6.88 2jp6A11 GLN 29 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 2jp6A11 GLY 30 H 0.00 -0.04 -0.28 -0.55 8.43 7.56 2jp6A11 GLY 30 HA2 0.00 0.18 0.09 -0.51 4.01 3.77 2jp6A11 GLY 30 HA3 0.00 0.07 0.41 -0.51 4.01 3.97 2jp6A11 ASP 31 H 0.00 0.32 -0.35 -0.55 8.40 7.82 2jp6A11 ASP 31 HA 0.00 -0.07 0.18 -0.75 4.63 3.98 2jp6A11 ASP 31 HB2 0.00 0.20 0.13 -0.04 2.71 3.00 2jp6A11 ASP 31 HB3 0.00 -0.05 0.08 -0.04 2.70 2.69 2jp6A11 THR 32 H 0.00 0.00 -0.14 -0.55 8.28 7.60 2jp6A11 THR 32 HA 0.00 -0.05 0.40 -0.75 4.39 3.99 2jp6A11 THR 32 HB 0.00 -0.20 -0.34 -0.04 4.32 3.74 2jp6A11 THR 32 HG23 0.00 0.00 -0.28 -0.04 1.22 0.90 2jp6A11 CYS 33 H 0.00 0.08 0.00 -0.55 8.50 8.04 2jp6A11 CYS 33 HA 0.00 0.20 0.83 -0.75 4.58 4.86 2jp6A11 CYS 33 HB2 0.00 0.07 0.10 -0.04 2.97 3.10 2jp6A11 CYS 33 HB3 0.00 -0.04 0.20 -0.04 2.97 3.09 2jp6A11 LYS 34 H 0.00 0.69 0.05 -0.55 8.42 8.61 2jp6A11 LYS 34 HA 0.00 0.20 0.54 -0.75 4.32 4.31 2jp6A11 LYS 34 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 2jp6A11 LYS 34 HB3 0.00 0.01 -0.07 -0.04 1.79 1.69 2jp6A11 LYS 34 HG2 0.00 0.05 -0.19 -0.04 1.46 1.27 2jp6A11 LYS 34 HG3 0.00 -0.08 -0.14 -0.04 1.46 1.20 2jp6A11 LYS 34 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 2jp6A11 LYS 34 HD3 0.00 0.04 -0.09 -0.04 1.68 1.59 2jp6A11 LYS 34 HE2 0.00 -0.05 -0.10 -0.04 2.99 2.80 2jp6A11 LYS 34 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2jp6A11 CYS 35 H 0.00 0.58 0.10 -0.55 8.50 8.64 2jp6A11 CYS 35 HA 0.00 0.15 0.81 -0.75 4.58 4.78 2jp6A11 CYS 35 HB2 0.00 -0.06 0.00 -0.04 2.97 2.87 2jp6A11 CYS 35 HB3 0.00 0.04 0.17 -0.04 2.97 3.14 2jp6A11 LYS 36 H 0.00 0.44 0.19 -0.55 8.42 8.50 2jp6A11 LYS 36 HA 0.00 0.06 0.56 -0.75 4.32 4.18 2jp6A11 LYS 36 HB2 0.00 0.01 -0.00 -0.04 1.87 1.84 2jp6A11 LYS 36 HB3 0.00 -0.09 0.20 -0.04 1.79 1.86 2jp6A11 LYS 36 HG2 0.00 0.03 -0.19 -0.04 1.46 1.26 2jp6A11 LYS 36 HG3 0.00 -0.00 -0.15 -0.04 1.46 1.26 2jp6A11 LYS 36 HD2 0.00 0.03 -0.09 -0.04 1.69 1.58 2jp6A11 LYS 36 HD3 0.00 -0.04 -0.14 -0.04 1.68 1.46 2jp6A11 LYS 36 HE2 0.00 0.04 -0.05 -0.04 2.99 2.94 2jp6A11 LYS 36 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2jp6A11 ALA 37 H 0.00 0.62 0.24 -0.55 8.40 8.71 2jp6A11 ALA 37 HA 0.00 0.15 0.57 -0.75 4.34 4.31 2jp6A11 ALA 37 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33