============================================================================= 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 ============================================================================= 2jp6A20 GLY 1 HA2 0.00 0.13 0.06 -0.51 4.01 3.69 2jp6A20 GLY 1 HA3 0.00 -0.04 0.06 -0.51 4.01 3.52 2jp6A20 SER 2 H 0.00 0.33 0.05 -0.55 8.46 8.30 2jp6A20 SER 2 HA 0.00 0.11 0.60 -0.75 4.49 4.45 2jp6A20 SER 2 HB2 0.00 0.04 0.02 -0.04 3.95 3.96 2jp6A20 SER 2 HB3 0.00 0.06 0.07 -0.04 3.93 4.02 2jp6A20 THR 3 H 0.00 0.23 0.17 -0.55 8.28 8.13 2jp6A20 THR 3 HA 0.00 0.13 0.39 -0.75 4.39 4.15 2jp6A20 THR 3 HB 0.00 0.01 0.10 -0.04 4.32 4.38 2jp6A20 THR 3 HG23 0.00 -0.02 -0.32 -0.04 1.22 0.84 2jp6A20 GLY 4 H 0.00 0.64 0.26 -0.55 8.43 8.78 2jp6A20 GLY 4 HA2 0.00 0.16 0.57 -0.51 4.01 4.23 2jp6A20 GLY 4 HA3 0.00 -0.01 0.36 -0.51 4.01 3.85 2jp6A20 PRO 5 HA 0.00 -0.03 0.30 -0.51 4.44 4.20 2jp6A20 PRO 5 HB2 0.00 0.09 -0.00 -0.04 2.28 2.33 2jp6A20 PRO 5 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 2jp6A20 PRO 5 HG2 0.00 0.03 0.17 -0.04 2.03 2.18 2jp6A20 PRO 5 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2jp6A20 PRO 5 HD2 0.00 0.10 0.28 -0.04 3.68 4.02 2jp6A20 PRO 5 HD3 0.00 0.24 0.06 -0.04 3.65 3.91 2jp6A20 GLN 6 H 0.00 0.56 0.23 -0.55 8.47 8.71 2jp6A20 GLN 6 HA 0.00 0.23 0.63 -0.75 4.36 4.46 2jp6A20 GLN 6 HB2 0.00 -0.18 0.27 -0.04 2.15 2.20 2jp6A20 GLN 6 HB3 0.00 -0.10 0.18 -0.04 2.02 2.06 2jp6A20 GLN 6 HG2 0.00 0.05 -0.02 -0.04 2.40 2.39 2jp6A20 GLN 6 HG3 0.00 0.28 0.10 -0.04 2.39 2.73 2jp6A20 GLN 6 HE21 0.00 0.09 0.02 -0.04 6.97 7.04 2jp6A20 GLN 6 HE22 0.00 -0.08 0.01 -0.04 7.69 7.58 2jp6A20 THR 7 H 0.00 0.12 0.00 -0.55 8.28 7.85 2jp6A20 THR 7 HA 0.00 0.38 0.41 -0.75 4.39 4.43 2jp6A20 THR 7 HB 0.00 -0.07 0.14 -0.04 4.32 4.35 2jp6A20 THR 7 HG23 0.00 0.02 0.09 -0.04 1.22 1.29 2jp6A20 THR 8 H 0.00 0.03 -0.22 -0.55 8.28 7.54 2jp6A20 THR 8 HA 0.00 0.15 0.63 -0.75 4.39 4.41 2jp6A20 THR 8 HB 0.00 0.23 -0.24 -0.04 4.32 4.27 2jp6A20 THR 8 HG23 0.00 -0.04 -0.09 -0.04 1.22 1.05 2jp6A20 CYS 9 H 0.00 0.24 0.06 -0.55 8.50 8.25 2jp6A20 CYS 9 HA 0.00 0.01 0.71 -0.75 4.58 4.55 2jp6A20 CYS 9 HB2 0.00 0.04 0.17 -0.04 2.97 3.14 2jp6A20 CYS 9 HB3 0.00 0.12 0.03 -0.04 2.97 3.08 2jp6A20 GLN 10 H 0.00 0.13 0.02 -0.55 8.47 8.08 2jp6A20 GLN 10 HA 0.00 0.18 0.49 -0.75 4.36 4.27 2jp6A20 GLN 10 HB2 0.00 0.05 0.11 -0.04 2.15 2.26 2jp6A20 GLN 10 HB3 0.00 0.06 0.07 -0.04 2.02 2.10 2jp6A20 GLN 10 HG2 0.00 -0.05 0.12 -0.04 2.40 2.43 2jp6A20 GLN 10 HG3 0.00 -0.02 0.15 -0.04 2.39 2.49 2jp6A20 GLN 10 HE21 0.00 -0.03 0.04 -0.04 6.97 6.94 2jp6A20 GLN 10 HE22 0.00 0.05 0.03 -0.04 7.69 7.72 2jp6A20 ALA 11 H 0.00 0.59 -0.11 -0.55 8.40 8.34 2jp6A20 ALA 11 HA 0.00 0.13 0.36 -0.75 4.34 4.08 2jp6A20 ALA 11 HB3 0.00 0.02 -0.05 -0.04 1.41 1.33 2jp6A20 ALA 12 H 0.00 0.42 0.06 -0.55 8.40 8.33 2jp6A20 ALA 12 HA 0.00 0.11 0.37 -0.75 4.34 4.07 2jp6A20 ALA 12 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2jp6A20 MET 13 H 0.00 0.12 -0.04 -0.55 8.47 8.01 2jp6A20 MET 13 HA 0.00 0.14 0.48 -0.75 4.52 4.39 2jp6A20 MET 13 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2jp6A20 MET 13 HB3 0.00 0.09 0.02 -0.04 2.03 2.09 2jp6A20 MET 13 HG2 0.00 0.07 0.02 -0.04 2.63 2.68 2jp6A20 MET 13 HG3 0.00 0.05 0.02 -0.04 2.56 2.58 2jp6A20 MET 13 HE3 0.00 0.02 0.03 -0.04 2.10 2.11 2jp6A20 CYS 14 H 0.00 0.01 -0.31 -0.55 8.50 7.65 2jp6A20 CYS 14 HA 0.00 0.12 0.46 -0.75 4.58 4.41 2jp6A20 CYS 14 HB2 0.00 -0.00 0.07 -0.04 2.97 3.00 2jp6A20 CYS 14 HB3 0.00 0.06 0.07 -0.04 2.97 3.06 2jp6A20 GLU 15 H 0.00 0.41 -0.13 -0.55 8.60 8.33 2jp6A20 GLU 15 HA 0.00 0.04 0.46 -0.75 4.29 4.04 2jp6A20 GLU 15 HB2 0.00 0.09 0.11 -0.04 2.09 2.25 2jp6A20 GLU 15 HB3 0.00 0.03 0.00 -0.04 1.99 1.98 2jp6A20 GLU 15 HG2 0.00 -0.10 -0.05 -0.04 2.34 2.15 2jp6A20 GLU 15 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2jp6A20 ALA 16 H 0.00 0.45 -0.14 -0.55 8.40 8.16 2jp6A20 ALA 16 HA 0.00 0.05 0.52 -0.75 4.34 4.16 2jp6A20 ALA 16 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2jp6A20 GLY 17 H 0.00 0.39 -0.16 -0.55 8.43 8.10 2jp6A20 GLY 17 HA2 0.00 0.05 0.56 -0.51 4.01 4.11 2jp6A20 GLY 17 HA3 0.00 0.09 0.31 -0.51 4.01 3.90 2jp6A20 CYS 18 H 0.00 0.33 -0.19 -0.55 8.50 8.10 2jp6A20 CYS 18 HA 0.00 0.11 0.53 -0.75 4.58 4.46 2jp6A20 CYS 18 HB2 0.00 0.15 0.19 -0.04 2.97 3.26 2jp6A20 CYS 18 HB3 0.00 -0.02 -0.07 -0.04 2.97 2.85 2jp6A20 LYS 19 H 0.00 0.54 -0.13 -0.55 8.42 8.28 2jp6A20 LYS 19 HA 0.00 0.02 0.63 -0.75 4.32 4.22 2jp6A20 LYS 19 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 2jp6A20 LYS 19 HB3 0.00 0.07 0.14 -0.04 1.79 1.96 2jp6A20 LYS 19 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2jp6A20 LYS 19 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 2jp6A20 LYS 19 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 2jp6A20 LYS 19 HD3 0.00 0.08 -0.35 -0.04 1.68 1.37 2jp6A20 LYS 19 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2jp6A20 LYS 19 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2jp6A20 GLY 20 H 0.00 0.44 -0.13 -0.55 8.43 8.19 2jp6A20 GLY 20 HA2 0.00 0.02 0.51 -0.51 4.01 4.03 2jp6A20 GLY 20 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 2jp6A20 LEU 21 H 0.00 0.37 -0.17 -0.55 8.37 8.02 2jp6A20 LEU 21 HA 0.00 0.05 0.63 -0.75 4.35 4.28 2jp6A20 LEU 21 HB2 0.00 0.05 0.18 -0.04 1.64 1.83 2jp6A20 LEU 21 HB3 0.00 0.00 0.01 -0.04 1.64 1.61 2jp6A20 LEU 21 HG 0.00 0.04 0.07 -0.04 1.64 1.71 2jp6A20 LEU 21 HD13 0.00 -0.02 0.01 -0.04 0.93 0.87 2jp6A20 LEU 21 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2jp6A20 GLY 22 H 0.00 0.27 -0.18 -0.55 8.43 7.97 2jp6A20 GLY 22 HA2 0.00 0.05 0.28 -0.51 4.01 3.83 2jp6A20 GLY 22 HA3 0.00 0.11 0.52 -0.51 4.01 4.13 2jp6A20 LYS 23 H 0.00 0.31 0.14 -0.55 8.42 8.31 2jp6A20 LYS 23 HA 0.00 0.19 0.71 -0.75 4.32 4.46 2jp6A20 LYS 23 HB2 0.00 0.11 0.20 -0.04 1.87 2.14 2jp6A20 LYS 23 HB3 0.00 -0.05 0.00 -0.04 1.79 1.71 2jp6A20 LYS 23 HG2 0.00 -0.00 -0.15 -0.04 1.46 1.27 2jp6A20 LYS 23 HG3 0.00 0.01 -0.57 -0.04 1.46 0.85 2jp6A20 LYS 23 HD2 0.00 0.00 -0.14 -0.04 1.69 1.51 2jp6A20 LYS 23 HD3 0.00 0.10 0.00 -0.04 1.68 1.74 2jp6A20 LYS 23 HE2 0.00 0.03 -0.10 -0.04 2.99 2.88 2jp6A20 LYS 23 HE3 0.00 -0.10 -0.27 -0.04 2.99 2.58 2jp6A20 SER 24 H 0.00 0.21 0.17 -0.55 8.46 8.29 2jp6A20 SER 24 HA 0.00 0.09 0.45 -0.75 4.49 4.28 2jp6A20 SER 24 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2jp6A20 SER 24 HB3 0.00 0.19 -0.05 -0.04 3.93 4.03 2jp6A20 MET 25 H 0.00 0.23 0.08 -0.55 8.47 8.23 2jp6A20 MET 25 HA 0.00 0.11 0.76 -0.75 4.52 4.63 2jp6A20 MET 25 HB2 0.00 0.05 0.18 -0.04 2.15 2.34 2jp6A20 MET 25 HB3 0.00 -0.05 0.05 -0.04 2.03 2.00 2jp6A20 MET 25 HG2 0.00 0.02 -0.01 -0.04 2.63 2.59 2jp6A20 MET 25 HG3 0.00 -0.01 -0.25 -0.04 2.56 2.25 2jp6A20 MET 25 HE3 0.00 0.02 -0.03 -0.04 2.10 2.04 2jp6A20 GLU 26 H 0.00 0.46 0.08 -0.55 8.60 8.59 2jp6A20 GLU 26 HA 0.00 0.22 0.83 -0.75 4.29 4.58 2jp6A20 GLU 26 HB2 0.00 0.13 0.20 -0.04 2.09 2.39 2jp6A20 GLU 26 HB3 0.00 -0.03 0.12 -0.04 1.99 2.04 2jp6A20 GLU 26 HG2 0.00 0.06 -0.11 -0.04 2.34 2.25 2jp6A20 GLU 26 HG3 0.00 -0.07 -0.37 -0.04 2.34 1.86 2jp6A20 SER 27 H 0.00 0.21 -0.02 -0.55 8.46 8.11 2jp6A20 SER 27 HA 0.00 0.19 1.08 -0.75 4.49 5.01 2jp6A20 SER 27 HB2 0.00 0.13 0.21 -0.04 3.95 4.25 2jp6A20 SER 27 HB3 0.00 -0.08 0.08 -0.04 3.93 3.89 2jp6A20 CYS 28 H 0.00 0.32 0.25 -0.55 8.50 8.52 2jp6A20 CYS 28 HA 0.00 -0.23 0.33 -0.75 4.58 3.92 2jp6A20 CYS 28 HB2 0.00 0.00 -0.03 -0.04 2.97 2.90 2jp6A20 CYS 28 HB3 0.00 0.20 0.18 -0.04 2.97 3.31 2jp6A20 GLN 29 H 0.00 0.27 -0.35 -0.55 8.47 7.84 2jp6A20 GLN 29 HA 0.00 0.13 0.29 -0.75 4.36 4.03 2jp6A20 GLN 29 HB2 0.00 0.05 -0.07 -0.04 2.15 2.09 2jp6A20 GLN 29 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 2jp6A20 GLN 29 HG2 0.00 0.02 -0.12 -0.04 2.40 2.27 2jp6A20 GLN 29 HG3 0.00 0.01 -0.00 -0.04 2.39 2.36 2jp6A20 GLN 29 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 2jp6A20 GLN 29 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 2jp6A20 GLY 30 H 0.00 -0.06 -0.33 -0.55 8.43 7.50 2jp6A20 GLY 30 HA2 0.00 0.16 0.04 -0.51 4.01 3.69 2jp6A20 GLY 30 HA3 0.00 0.09 0.41 -0.51 4.01 4.00 2jp6A20 ASP 31 H 0.00 0.19 -0.27 -0.55 8.40 7.77 2jp6A20 ASP 31 HA 0.00 -0.10 0.16 -0.75 4.63 3.94 2jp6A20 ASP 31 HB2 0.00 0.22 0.16 -0.04 2.71 3.05 2jp6A20 ASP 31 HB3 0.00 -0.02 0.04 -0.04 2.70 2.67 2jp6A20 THR 32 H 0.00 0.04 -0.14 -0.55 8.28 7.63 2jp6A20 THR 32 HA 0.00 0.02 0.27 -0.75 4.39 3.93 2jp6A20 THR 32 HB 0.00 -0.20 -0.24 -0.04 4.32 3.83 2jp6A20 THR 32 HG23 0.00 0.06 -0.25 -0.04 1.22 0.99 2jp6A20 CYS 33 H 0.00 0.10 0.03 -0.55 8.50 8.08 2jp6A20 CYS 33 HA 0.00 0.24 0.88 -0.75 4.58 4.95 2jp6A20 CYS 33 HB2 0.00 0.06 0.11 -0.04 2.97 3.10 2jp6A20 CYS 33 HB3 0.00 -0.04 0.21 -0.04 2.97 3.10 2jp6A20 LYS 34 H 0.00 0.73 0.06 -0.55 8.42 8.66 2jp6A20 LYS 34 HA 0.00 0.20 0.46 -0.75 4.32 4.23 2jp6A20 LYS 34 HB2 0.00 0.08 0.14 -0.04 1.87 2.05 2jp6A20 LYS 34 HB3 0.00 0.01 -0.08 -0.04 1.79 1.68 2jp6A20 LYS 34 HG2 0.00 0.05 -0.21 -0.04 1.46 1.26 2jp6A20 LYS 34 HG3 0.00 -0.08 -0.16 -0.04 1.46 1.18 2jp6A20 LYS 34 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 2jp6A20 LYS 34 HD3 0.00 0.02 -0.08 -0.04 1.68 1.57 2jp6A20 LYS 34 HE2 0.00 0.05 -0.07 -0.04 2.99 2.93 2jp6A20 LYS 34 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.84 2jp6A20 CYS 35 H 0.00 0.55 0.08 -0.55 8.50 8.58 2jp6A20 CYS 35 HA 0.00 0.17 0.82 -0.75 4.58 4.81 2jp6A20 CYS 35 HB2 0.00 -0.06 -0.01 -0.04 2.97 2.85 2jp6A20 CYS 35 HB3 0.00 0.04 0.17 -0.04 2.97 3.14 2jp6A20 LYS 36 H 0.00 0.45 0.15 -0.55 8.42 8.47 2jp6A20 LYS 36 HA 0.00 0.03 0.32 -0.75 4.32 3.92 2jp6A20 LYS 36 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.80 2jp6A20 LYS 36 HB3 0.00 -0.08 0.18 -0.04 1.79 1.85 2jp6A20 LYS 36 HG2 0.00 0.02 -0.23 -0.04 1.46 1.21 2jp6A20 LYS 36 HG3 0.00 0.11 -0.21 -0.04 1.46 1.32 2jp6A20 LYS 36 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.53 2jp6A20 LYS 36 HD3 0.00 -0.04 -0.16 -0.04 1.68 1.44 2jp6A20 LYS 36 HE2 0.00 0.12 -0.02 -0.04 2.99 3.05 2jp6A20 LYS 36 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2jp6A20 ALA 37 H 0.00 0.61 0.00 -0.55 8.40 8.47 2jp6A20 ALA 37 HA 0.00 0.16 0.50 -0.75 4.34 4.25 2jp6A20 ALA 37 HB3 0.00 0.02 -0.10 -0.04 1.41 1.28